diff --git a/doc/doxygen/thermoprops.dox b/doc/doxygen/thermoprops.dox index de616722bd..d20cab627c 100644 --- a/doc/doxygen/thermoprops.dox +++ b/doc/doxygen/thermoprops.dox @@ -48,7 +48,7 @@ * * The first type are those whose underlying species have a reference state associated * with them. The reference state describes the thermodynamic functions for a - * species at a single reference pressure, \f$p_0\f$. The thermodynamic functions + * species at a single reference pressure, @f$ p_0 @f$. The thermodynamic functions * are specified via derived objects of the SpeciesThermoInterpType object class, and usually * consist of polynomials in temperature such as the NASA polynomial or the SHOMATE * polynomial. Calculators for these @@ -68,7 +68,7 @@ * have any nontrivial examples of these types of phases. * In general, the independent variables that completely describe the state of the * system for this class are temperature, the - * phase density, and \f$ N - 1 \f$ species mole or mass fractions. + * phase density, and @f$ N - 1 @f$ species mole or mass fractions. * Additionally, if the * phase involves charged species, the phase electric potential is an added independent variable. * Examples of the first class of %ThermoPhase functions, which includes the @@ -291,18 +291,18 @@ * Treatment of the %Phase Potential and the electrochemical potential of a species * * - * The electrochemical potential of species k in a phase p, \f$ \zeta_k \f$, + * The electrochemical potential of species k in a phase p, @f$ \zeta_k @f$, * is related to the chemical potential via * the following equation, * - * \f[ + * @f[ * \zeta_{k}(T,P) = \mu_{k}(T,P) + z_k \phi_p - * \f] + * @f] * - * where \f$ \nu_k \f$ is the charge of species k, and \f$ \phi_p \f$ is + * where @f$ \nu_k @f$ is the charge of species k, and @f$ \phi_p @f$ is * the electric potential of phase p. * - * The potential \f$ \phi_p \f$ is tracked and internally stored within + * The potential @f$ \phi_p @f$ is tracked and internally stored within * the base %ThermoPhase object. It constitutes a specification of the * internal state of the phase; it's the third state variable, the first * two being temperature and density (or, pressure, for incompressible @@ -314,9 +314,9 @@ * changed by the potential because many phases enforce charge * neutrality: * - * \f[ + * @f[ * 0 = \sum_k z_k X_k - * \f] + * @f] * * Whether charge neutrality is necessary for a phase is also specified * within the ThermoPhase object, by the function call @@ -326,7 +326,7 @@ * Cantera::HMWSoln for the proper specification of the chemical potentials. * * - * This equation, when applied to the \f$ \zeta_k \f$ equation described + * This equation, when applied to the @f$ \zeta_k @f$ equation described * above, results in a zero net change in the effective Gibbs free * energy of the phase. However, specific charged species in the phase * may increase or decrease their electrochemical potentials, which will @@ -346,14 +346,14 @@ * * * - * The activity \f$a_k\f$ and activity coefficient \f$ \gamma_k \f$ of a + * The activity @f$ a_k @f$ and activity coefficient @f$ \gamma_k @f$ of a * species in solution is related to the chemical potential by * - * \f[ + * @f[ * \mu_k = \mu_k^0(T,P) + \hat R T \log a_k.= \mu_k^0(T,P) + \hat R T \log x_k \gamma_k - * \f] + * @f] * - * The quantity \f$\mu_k^0(T,P)\f$ is + * The quantity @f$ \mu_k^0(T,P) @f$ is * the standard chemical potential at unit activity, * which depends on the temperature and pressure, * but not on the composition. The @@ -361,21 +361,21 @@ * molality convention, where solute species employ the molality-based * activity coefficients: * - * \f[ + * @f[ * \mu_k = \mu_k^\triangle(T,P) + R T ln(a_k^{\triangle}) = * \mu_k^\triangle(T,P) + R T ln(\gamma_k^{\triangle} \frac{m_k}{m^\triangle}) - * \f] + * @f] * * And, the solvent employs the following convention - * \f[ + * @f[ * \mu_o = \mu^o_o(T,P) + RT ln(a_o) - * \f] + * @f] * - * where \f$ a_o \f$ is often redefined in terms of the osmotic coefficient \f$ \phi \f$. + * where @f$ a_o @f$ is often redefined in terms of the osmotic coefficient @f$ \phi @f$. * - * \f[ + * @f[ * \phi = \frac{- ln(a_o)}{\tilde{M}_o \sum_{i \ne o} m_i} - * \f] + * @f] * * %ThermoPhase classes which employ the molality based convention are all derived * from the MolalityVPSSTP class. See the class description for further information @@ -418,37 +418,37 @@ * however, kinetics is usually expressed in terms of unitless activities, * which most often equate to solid phase mole fractions. In order to * accommodate variability here, %Cantera has come up with the idea - * of activity concentrations, \f$ C^a_k \f$. Activity concentrations are the expressions + * of activity concentrations, @f$ C^a_k @f$. Activity concentrations are the expressions * used directly in kinetics expressions. * These activity (or generalized) concentrations are used * by kinetics manager classes to compute the forward and * reverse rates of elementary reactions. Note that they may * or may not have units of concentration --- they might be * partial pressures, mole fractions, or surface coverages, - * The activity concentrations for species k, \f$ C^a_k \f$, are - * related to the activity for species, k, \f$ a_k \f$, + * The activity concentrations for species k, @f$ C^a_k @f$, are + * related to the activity for species, k, @f$ a_k @f$, * via the following expression: * - * \f[ + * @f[ * a_k = C^a_k / C^0_k - * \f] + * @f] * - * \f$ C^0_k \f$ are called standard concentrations. They serve as multiplicative factors + * @f$ C^0_k @f$ are called standard concentrations. They serve as multiplicative factors * between the activities and the generalized concentrations. Standard concentrations * may be different for each species. They may depend on both the temperature * and the pressure. However, they may not depend * on the composition of the phase. For example, for the IdealGasPhase object * the standard concentration is defined as * - * \f[ + * @f[ * C^0_k = P/ R T - * \f] + * @f] * * In many solid phase kinetics problems, * - * \f[ + * @f[ * C^0_k = 1.0 , - * \f] + * @f] * * is employed making the units for activity concentrations in solids unitless. * diff --git a/include/cantera/base/ct_defs.h b/include/cantera/base/ct_defs.h index d042489170..e6eed62f7b 100644 --- a/include/cantera/base/ct_defs.h +++ b/include/cantera/base/ct_defs.h @@ -77,19 +77,19 @@ const double Sqrt2 = 1.41421356237309504880; //! [NIST Reference on Constants, Units, and Uncertainty](https://physics.nist.gov/cuu/Constants/index.html). //! @{ -//! Avogadro's Number \f$ N_{\mathrm{A}} \f$ [number/kmol] +//! Avogadro's Number @f$ N_{\mathrm{A}} @f$ [number/kmol] const double Avogadro = 6.02214076e26; -//! Boltzmann constant \f$ k \f$ [J/K] +//! Boltzmann constant @f$ k @f$ [J/K] const double Boltzmann = 1.380649e-23; -//! Planck constant \f$ h \f$ [J-s] +//! Planck constant @f$ h @f$ [J-s] const double Planck = 6.62607015e-34; -//! Elementary charge \f$ e \f$ [C] +//! Elementary charge @f$ e @f$ [C] const double ElectronCharge = 1.602176634e-19; -//! Speed of Light in a vacuum \f$ c \f$ [m/s] +//! Speed of Light in a vacuum @f$ c @f$ [m/s] const double lightSpeed = 299792458.0; //! One atmosphere [Pa] @@ -104,10 +104,10 @@ const double OneBar = 1.0E5; //! These constants are measured and reported by CODATA //! @{ -//! Fine structure constant \f$ \alpha \f$ [] +//! Fine structure constant @f$ \alpha @f$ [] const double fineStructureConstant = 7.2973525693e-3; -//! Electron Mass \f$ m_e \f$ [kg] +//! Electron Mass @f$ m_e @f$ [kg] const double ElectronMass = 9.1093837015e-31; //! @} @@ -116,7 +116,7 @@ const double ElectronMass = 9.1093837015e-31; //! These constants are found from the defined and measured constants //! @{ -//! Universal Gas Constant \f$ R_u \f$ [J/kmol/K] +//! Universal Gas Constant @f$ R_u @f$ [J/kmol/K] const double GasConstant = Avogadro * Boltzmann; const double logGasConstant = std::log(GasConstant); @@ -124,16 +124,16 @@ const double logGasConstant = std::log(GasConstant); //! Universal gas constant in cal/mol/K const double GasConst_cal_mol_K = GasConstant / 4184.0; -//! Stefan-Boltzmann constant \f$ \sigma \f$ [W/m2/K4] +//! Stefan-Boltzmann constant @f$ \sigma @f$ [W/m2/K4] const double StefanBoltz = 2.0 * std::pow(Pi, 5) * std::pow(Boltzmann, 4) / (15.0 * std::pow(Planck, 3) * lightSpeed * lightSpeed); // 5.670374419e-8 -//! Faraday constant \f$ F \f$ [C/kmol] +//! Faraday constant @f$ F @f$ [C/kmol] const double Faraday = ElectronCharge * Avogadro; -//! Permeability of free space \f$ \mu_0 \f$ [N/A2] +//! Permeability of free space @f$ \mu_0 @f$ [N/A2] const double permeability_0 = 2 * fineStructureConstant * Planck / (ElectronCharge * ElectronCharge * lightSpeed); -//! Permittivity of free space \f$ \varepsilon_0 \f$ [F/m] +//! Permittivity of free space @f$ \varepsilon_0 @f$ [F/m] const double epsilon_0 = 1.0 / (lightSpeed * lightSpeed * permeability_0); //! @} diff --git a/include/cantera/equil/ChemEquil.h b/include/cantera/equil/ChemEquil.h index 4ec1889f8f..892e5c21ec 100644 --- a/include/cantera/equil/ChemEquil.h +++ b/include/cantera/equil/ChemEquil.h @@ -152,7 +152,7 @@ class ChemEquil * * @param s mixture to be updated * @param x vector of non-dimensional element potentials - * \f[ \lambda_m/RT \f]. + * @f[ \lambda_m/RT @f]. * @param t temperature in K. */ void setToEquilState(ThermoPhase& s, diff --git a/include/cantera/equil/MultiPhase.h b/include/cantera/equil/MultiPhase.h index 8022bd1448..3617ed11c3 100644 --- a/include/cantera/equil/MultiPhase.h +++ b/include/cantera/equil/MultiPhase.h @@ -259,7 +259,7 @@ class MultiPhase //! Charge (Coulombs) of phase with index \a p. /*! - * The net charge is computed as \f[ Q_p = N_p \sum_k F z_k X_k \f] + * The net charge is computed as @f[ Q_p = N_p \sum_k F z_k X_k @f] * where the sum runs only over species in phase \a p. * @param p index of the phase for which the charge is desired. */ @@ -276,9 +276,9 @@ class MultiPhase * Write into array \a mu the chemical potentials of all species * [J/kmol]. The chemical potentials are related to the activities by * - * \f$ + * @f$ * \mu_k = \mu_k^0(T, P) + RT \ln a_k. - * \f$. + * @f$. * * @param mu Chemical potential vector. Length = num global species. Units * = J/kmol. @@ -550,7 +550,7 @@ class MultiPhase //! MultiPhaseEquil solver. /*! * @param XY Integer flag specifying properties to hold fixed. - * @param err Error tolerance for \f$\Delta \mu/RT \f$ for all reactions. + * @param err Error tolerance for @f$ \Delta \mu/RT @f$ for all reactions. * Also used as the relative error tolerance for the outer loop. * @param maxsteps Maximum number of steps to take in solving the fixed TP * problem. diff --git a/include/cantera/equil/MultiPhaseEquil.h b/include/cantera/equil/MultiPhaseEquil.h index 1474f0076e..171f584f64 100644 --- a/include/cantera/equil/MultiPhaseEquil.h +++ b/include/cantera/equil/MultiPhaseEquil.h @@ -109,7 +109,7 @@ class MultiPhaseEquil //! Estimate the initial mole numbers. This is done by running each //! reaction as far forward or backward as possible, subject to the //! constraint that all mole numbers remain non-negative. Reactions for - //! which \f$ \Delta \mu^0 \f$ are positive are run in reverse, and ones + //! which @f$ \Delta \mu^0 @f$ are positive are run in reverse, and ones //! for which it is negative are run in the forward direction. The end //! result is equivalent to solving the linear programming problem of //! minimizing the linear Gibbs function subject to the element and non- diff --git a/include/cantera/equil/vcs_solve.h b/include/cantera/equil/vcs_solve.h index 93a81ff6f1..7f31cd9342 100644 --- a/include/cantera/equil/vcs_solve.h +++ b/include/cantera/equil/vcs_solve.h @@ -707,7 +707,7 @@ class VCS_SOLVE /*! * This is done by running each reaction as far forward or backward as * possible, subject to the constraint that all mole numbers remain non- - * negative. Reactions for which \f$ \Delta \mu^0 \f$ are positive are run + * negative. Reactions for which @f$ \Delta \mu^0 @f$ are positive are run * in reverse, and ones for which it is negative are run in the forward * direction. The end result is equivalent to solving the linear * programming problem of minimizing the linear Gibbs function subject to diff --git a/include/cantera/kinetics/Arrhenius.h b/include/cantera/kinetics/Arrhenius.h index f7812a693d..71de76d728 100644 --- a/include/cantera/kinetics/Arrhenius.h +++ b/include/cantera/kinetics/Arrhenius.h @@ -161,9 +161,9 @@ class ArrheniusBase : public ReactionRate /*! * A reaction rate coefficient of the following form. * - * \f[ + * @f[ * k_f = A T^b \exp (-Ea/RT) - * \f] + * @f] * * @ingroup arrheniusGroup */ diff --git a/include/cantera/kinetics/BlowersMaselRate.h b/include/cantera/kinetics/BlowersMaselRate.h index b359ead54e..3cbba5b4e8 100644 --- a/include/cantera/kinetics/BlowersMaselRate.h +++ b/include/cantera/kinetics/BlowersMaselRate.h @@ -50,19 +50,19 @@ struct BlowersMaselData : public ReactionData * \Delta H)^2}{(V_P^2 - 4w^2 + (\Delta H)^2)}\; \text{Otherwise} * \f} * where - * \f[ + * @f[ * V_P = \frac{2w (w + E_0)}{w - E_0}, - * \f] - * \f$ w \f$ is the average bond dissociation energy of the bond breaking + * @f] + * @f$ w @f$ is the average bond dissociation energy of the bond breaking * and that being formed in the reaction. Since the expression is - * very insensitive to \f$ w \f$ for \f$ w >= 2 E_0 \f$, \f$ w \f$ + * very insensitive to @f$ w @f$ for @f$ w >= 2 E_0 @f$, @f$ w @f$ * can be approximated to an arbitrary high value like 1000 kJ/mol. * * After the activation energy is determined by Blowers-Masel approximation, * it can be plugged into Arrhenius function to calculate the rate constant. - * \f[ + * @f[ * k_f = A T^b \exp (-E_a/RT) - * \f] + * @f] * * @ingroup arrheniusGroup */ diff --git a/include/cantera/kinetics/ChebyshevRate.h b/include/cantera/kinetics/ChebyshevRate.h index 2c12a49e7f..a2235e53df 100644 --- a/include/cantera/kinetics/ChebyshevRate.h +++ b/include/cantera/kinetics/ChebyshevRate.h @@ -61,27 +61,27 @@ struct ChebyshevData : public ReactionData //! as a bivariate Chebyshev polynomial in temperature and pressure. /*! * The rate constant can be written as: - * \f[ + * @f[ * \log k(T,P) = \sum_{t=1}^{N_T} \sum_{p=1}^{N_P} \alpha_{tp} * \phi_t(\tilde{T}) \phi_p(\tilde{P}) - * \f] - * where \f$\alpha_{tp}\f$ are the constants defining the rate, \f$\phi_n(x)\f$ + * @f] + * where @f$ \alpha_{tp} @f$ are the constants defining the rate, @f$ \phi_n(x) @f$ * is the Chebyshev polynomial of the first kind of degree *n* evaluated at * *x*, and - * \f[ + * @f[ * \tilde{T} \equiv \frac{2T^{-1} - T_\mathrm{min}^{-1} - T_\mathrm{max}^{-1}} * {T_\mathrm{max}^{-1} - T_\mathrm{min}^{-1}} - * \f] - * \f[ + * @f] + * @f[ * \tilde{P} \equiv \frac{2 \log P - \log P_\mathrm{min} - \log P_\mathrm{max}} * {\log P_\mathrm{max} - \log P_\mathrm{min}} - * \f] + * @f] * are reduced temperature and reduced pressures which map the ranges - * \f$ (T_\mathrm{min}, T_\mathrm{max}) \f$ and - * \f$ (P_\mathrm{min}, P_\mathrm{max}) \f$ to (-1, 1). + * @f$ (T_\mathrm{min}, T_\mathrm{max}) @f$ and + * @f$ (P_\mathrm{min}, P_\mathrm{max}) @f$ to (-1, 1). * * A ChebyshevRate rate expression is specified in terms of the coefficient matrix - * \f$ \alpha \f$ and the temperature and pressure ranges. Note that the + * @f$ \alpha @f$ and the temperature and pressure ranges. Note that the * Chebyshev polynomials are not defined outside the interval (-1,1), and * therefore extrapolation of rates outside the range of temperatures and * pressures for which they are defined is strongly discouraged. diff --git a/include/cantera/kinetics/Falloff.h b/include/cantera/kinetics/Falloff.h index f5b2b817fc..d4eed9511e 100644 --- a/include/cantera/kinetics/Falloff.h +++ b/include/cantera/kinetics/Falloff.h @@ -113,19 +113,19 @@ class FalloffRate : public ReactionRate /** * The falloff function. This is defined so that the rate coefficient is * - * \f[ k = F(Pr)\frac{Pr}{1 + Pr}. \f] + * @f[ k = F(Pr)\frac{Pr}{1 + Pr}. @f] * - * Here \f$ Pr \f$ is the reduced pressure, defined by + * Here @f$ Pr @f$ is the reduced pressure, defined by * - * \f[ + * @f[ * Pr = \frac{k_0 [M]}{k_\infty}. - * \f] + * @f] * * @param pr reduced pressure (dimensionless). * @param work array of size workSize() containing cached * temperature-dependent intermediate results from a prior call * to updateTemp. - * @returns the value of the falloff function \f$ F \f$ defined above + * @returns the value of the falloff function @f$ F @f$ defined above */ virtual double F(double pr, const double* work) const { return 1.0; @@ -288,29 +288,29 @@ class LindemannRate final : public FalloffRate //! The 3- or 4-parameter Troe falloff parameterization. /*! - * The falloff function defines the value of \f$ F \f$ in the following + * The falloff function defines the value of @f$ F @f$ in the following * rate expression * - * \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f] + * @f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F @f] * where - * \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f] + * @f[ P_r = \frac{k_0 [M]}{k_{\infty}} @f] * * This parameterization is defined by * - * \f[ F = F_{cent}^{1/(1 + f_1^2)} \f] + * @f[ F = F_{cent}^{1/(1 + f_1^2)} @f] * where - * \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \f] + * @f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) @f] * - * \f[ f_1 = (\log_{10} P_r + C) / - * \left(N - 0.14 (\log_{10} P_r + C)\right) \f] + * @f[ f_1 = (\log_{10} P_r + C) / + * \left(N - 0.14 (\log_{10} P_r + C)\right) @f] * - * \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f] + * @f[ C = -0.4 - 0.67 \log_{10} F_{cent} @f] * - * \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f] + * @f[ N = 0.75 - 1.27 \log_{10} F_{cent} @f] * - * - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero. - * - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero. - * - If \f$ T_2 \f$ is zero, then the corresponding term is set to zero. + * - If @f$ T_3 @f$ is zero, then the corresponding term is set to zero. + * - If @f$ T_1 @f$ is zero, then the corresponding term is set to zero. + * - If @f$ T_2 @f$ is zero, then the corresponding term is set to zero. * * @ingroup falloffGroup */ @@ -364,7 +364,7 @@ class TroeRate final : public FalloffRate virtual void setParameters( const AnyMap& node, const UnitStack& rate_units) override; - //! Sets params to contain, in order, \f[ (A, T_3, T_1, T_2) \f] + //! Sets params to contain, in order, @f[ (A, T_3, T_1, T_2) @f] /** * @deprecated To be removed after %Cantera 3.0; superseded by getFalloffCoeffs() */ @@ -388,22 +388,22 @@ class TroeRate final : public FalloffRate //! The SRI falloff function /*! - * The falloff function defines the value of \f$ F \f$ in the following + * The falloff function defines the value of @f$ F @f$ in the following * rate expression * - * \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f] + * @f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F @f] * where - * \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f] + * @f[ P_r = \frac{k_0 [M]}{k_{\infty}} @f] * - * \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n - * \; d \; T^e \f] + * @f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n + * \; d \; T^e @f] * where - * \f[ n = \frac{1.0}{1.0 + (\log_{10} P_r)^2} \f] + * @f[ n = \frac{1.0}{1.0 + (\log_{10} P_r)^2} @f] * - * \f$ c \f$ s required to greater than or equal to zero. If it is zero, then + * @f$ c @f$ s required to greater than or equal to zero. If it is zero, then * the corresponding term is set to zero. * - * \f$ d \f$ is required to be greater than zero. + * @f$ d @f$ is required to be greater than zero. * * @ingroup falloffGroup */ @@ -464,7 +464,7 @@ class SriRate final : public FalloffRate virtual void setParameters( const AnyMap& node, const UnitStack& rate_units) override; - //! Sets params to contain, in order, \f[ (a, b, c, d, e) \f] + //! Sets params to contain, in order, @f[ (a, b, c, d, e) @f] /** * @deprecated To be removed after %Cantera 3.0; superseded by getFalloffCoeffs() */ @@ -492,19 +492,19 @@ class SriRate final : public FalloffRate //! The 1- or 2-parameter Tsang falloff parameterization. /*! * The Tsang falloff model is adapted from that of Troe. - * It provides a constant or linear in temperature value for \f$ F_{cent} \f$: - * \f[ F_{cent} = A + B*T \f] + * It provides a constant or linear in temperature value for @f$ F_{cent} @f$: + * @f[ F_{cent} = A + B*T @f] * - * The value of \f$ F_{cent} \f$ is then applied to Troe's model for the - * determination of the value of \f$ F \f$: - * \f[ F = F_{cent}^{1/(1 + f_1^2)} \f] + * The value of @f$ F_{cent} @f$ is then applied to Troe's model for the + * determination of the value of @f$ F @f$: + * @f[ F = F_{cent}^{1/(1 + f_1^2)} @f] * where - * \f[ f_1 = (\log_{10} P_r + C) / - * \left(N - 0.14 (\log_{10} P_r + C)\right) \f] + * @f[ f_1 = (\log_{10} P_r + C) / + * \left(N - 0.14 (\log_{10} P_r + C)\right) @f] * - * \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f] + * @f[ C = -0.4 - 0.67 \log_{10} F_{cent} @f] * - * \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f] + * @f[ N = 0.75 - 1.27 \log_{10} F_{cent} @f] * * References: * * Example of reaction database developed by Tsang utilizing this format @@ -570,7 +570,7 @@ class TsangRate final : public FalloffRate virtual void setParameters( const AnyMap& node, const UnitStack& rate_units) override; - //! Sets params to contain, in order, \f[ (A, B) \f] + //! Sets params to contain, in order, @f[ (A, B) @f] /** * @deprecated To be removed after %Cantera 3.0; superseded by getFalloffCoeffs() */ diff --git a/include/cantera/kinetics/ImplicitSurfChem.h b/include/cantera/kinetics/ImplicitSurfChem.h index bc5d4fe3f6..e07ecd8a0e 100644 --- a/include/cantera/kinetics/ImplicitSurfChem.h +++ b/include/cantera/kinetics/ImplicitSurfChem.h @@ -27,31 +27,31 @@ namespace Cantera * InterfaceKinetics object, in time. The following equation is used for each * surface phase, *i*. * - * \f[ + * @f[ * \dot \theta_k = \dot s_k (\sigma_k / s_0) - * \f] + * @f] * * In this equation, - * - \f$ \theta_k \f$ is the site coverage for the kth species. - * - \f$ \dot s_k \f$ is the source term for the kth species - * - \f$ \sigma_k \f$ is the number of surface sites covered by each species k. - * - \f$ s_0 \f$ is the total site density of the interfacial phase. + * - @f$ \theta_k @f$ is the site coverage for the kth species. + * - @f$ \dot s_k @f$ is the source term for the kth species + * - @f$ \sigma_k @f$ is the number of surface sites covered by each species k. + * - @f$ s_0 @f$ is the total site density of the interfacial phase. * * Additionally, the 0'th equation in the set is discarded. Instead the * alternate equation is solved for * - * \f[ + * @f[ * \sum_{k=0}^{N-1} \dot \theta_k = 0 - * \f] + * @f] * - * This last equation serves to ensure that sum of the \f$ \theta_k \f$ values + * This last equation serves to ensure that sum of the @f$ \theta_k @f$ values * stays constant. * * The object uses the CVODE software to advance the surface equations. * * The solution vector used by this object is as follows: For each surface - * phase with \f$ N_s \f$ surface sites, it consists of the surface coverages - * \f$ \theta_k \f$ for \f$ k = 0, N_s - 1 \f$ + * phase with @f$ N_s @f$ surface sites, it consists of the surface coverages + * @f$ \theta_k @f$ for @f$ k = 0, N_s - 1 @f$ * * @ingroup surfSolverGroup */ diff --git a/include/cantera/kinetics/InterfaceKinetics.h b/include/cantera/kinetics/InterfaceKinetics.h index e0756a9b7f..ad9d6f900a 100644 --- a/include/cantera/kinetics/InterfaceKinetics.h +++ b/include/cantera/kinetics/InterfaceKinetics.h @@ -185,9 +185,9 @@ class InterfaceKinetics : public Kinetics * This method carries out a time-accurate advancement of the * surface coverages for a specified amount of time. * - * \f[ + * @f[ * \dot {\theta}_k = \dot s_k (\sigma_k / s_0) - * \f] + * @f] * * @param tstep Time value to advance the surface coverages * @param rtol The relative tolerance for the integrator @@ -364,8 +364,8 @@ class InterfaceKinetics : public Kinetics //! Array of concentrations for each species in the kinetics mechanism /*! - * An array of generalized concentrations \f$ C_k \f$ that are defined - * such that \f$ a_k = C_k / C^0_k, \f$ where \f$ C^0_k \f$ is a standard + * An array of generalized concentrations @f$ C_k @f$ that are defined + * such that @f$ a_k = C_k / C^0_k, @f$ where @f$ C^0_k @f$ is a standard * concentration/ These generalized concentrations are used by this * kinetics manager class to compute the forward and reverse rates of * elementary reactions. The "units" for the concentrations of each phase @@ -378,8 +378,8 @@ class InterfaceKinetics : public Kinetics //! Array of activity concentrations for each species in the kinetics object /*! - * An array of activity concentrations \f$ Ca_k \f$ that are defined - * such that \f$ a_k = Ca_k / C^0_k, \f$ where \f$ C^0_k \f$ is a standard + * An array of activity concentrations @f$ Ca_k @f$ that are defined + * such that @f$ a_k = Ca_k / C^0_k, @f$ where @f$ C^0_k @f$ is a standard * concentration. These activity concentrations are used by this * kinetics manager class to compute the forward and reverse rates of * elementary reactions. The "units" for the concentrations of each phase diff --git a/include/cantera/kinetics/InterfaceRate.h b/include/cantera/kinetics/InterfaceRate.h index 24e8b6b721..eb25df2ad6 100644 --- a/include/cantera/kinetics/InterfaceRate.h +++ b/include/cantera/kinetics/InterfaceRate.h @@ -65,25 +65,25 @@ struct InterfaceData : public BlowersMaselData * Rate expressions defined for interfaces may include coverage dependent terms, * where an example is given by Kee, et al. @cite kee2003, Eq 11.113. * Using %Cantera nomenclature, this expression can be rewritten as - * \f[ + * @f[ * k_f = A T^b \exp \left( - \frac{E_a}{RT} \right) * \prod_k 10^{a_k \theta_k} \theta_k^{m_k} * \exp \left( \frac{- E_k \theta_k}{RT} \right) - * \f] + * @f] * It is evident that this expression combines a regular modified Arrhenius rate - * expression \f$ A T^b \exp \left( - \frac{E_a}{RT} \right) \f$ with coverage-related - * terms, where the parameters \f$ (a_k, E_k, m_k) \f$ describe the dependency on the - * surface coverage of species \f$ k, \theta_k \f$. In addition to the linear coverage - * dependence on the activation energy modifier \f$ E_k \f$, polynomial coverage - * dependence is also available. When the dependence parameter \f$ E_k \f$ is given as + * expression @f$ A T^b \exp \left( - \frac{E_a}{RT} \right) @f$ with coverage-related + * terms, where the parameters @f$ (a_k, E_k, m_k) @f$ describe the dependency on the + * surface coverage of species @f$ k, \theta_k @f$. In addition to the linear coverage + * dependence on the activation energy modifier @f$ E_k @f$, polynomial coverage + * dependence is also available. When the dependence parameter @f$ E_k @f$ is given as * a scalar value, the linear dependency is applied whereas if a list of four values - * are given as \f$ [E^{(1)}_k, ..., E^{(4)}_k] \f$, a polynomial dependency is applied as - * \f[ + * are given as @f$ [E^{(1)}_k, ..., E^{(4)}_k] @f$, a polynomial dependency is applied as + * @f[ * k_f = A T^b \exp \left( - \frac{E_a}{RT} \right) * \prod_k 10^{a_k \theta_k} \theta_k^{m_k} * \exp \left( \frac{- E^{(1)}_k \theta_k - E^{(2)}_k \theta_k^2 * - E^{(3)}_k \theta_k^3 - E^{(4)}_k \theta_k^4}{RT} \right) - * \f] + * @f] * The InterfaceRateBase class implements terms related to coverage only, which allows * for combinations with arbitrary rate parameterizations (for example Arrhenius and * BlowersMaselRate). @@ -143,12 +143,12 @@ class InterfaceRateBase * For reactions that transfer charge across a potential difference, the * activation energies are modified by the potential difference. The correction * factor is based on the net electric potential energy change - * \f[ + * @f[ * \Delta E_{p,j} = \sum_i E_{p,i} \nu_{i,j} - * \f] - * where potential energies are calculated as \f$ E_{p,i} = F \phi_i z_i \f$. - * Here, \f$ F \f$ is Faraday's constant, \f$ \phi_i \f$ is the electric potential - * of the species phase and \f$ z_i \f$ is the charge of the species. + * @f] + * where potential energies are calculated as @f$ E_{p,i} = F \phi_i z_i @f$. + * Here, @f$ F @f$ is Faraday's constant, @f$ \phi_i @f$ is the electric potential + * of the species phase and @f$ z_i @f$ is the charge of the species. * * When an electrode reaction rate is specified in terms of its exchange current * density, the correction factor is adjusted to the standard reaction rate @@ -186,9 +186,9 @@ class InterfaceRateBase //! Boolean indicating whether rate uses electrochemistry /*! * If this is true, the Butler-Volmer correction - * \f[ + * @f[ * f_{BV} = \exp ( - \beta * Delta E_{p,j} / R T ) - * \f] + * @f] * is applied to the forward reaction rate. * * @see voltageCorrection(). diff --git a/include/cantera/kinetics/Kinetics.h b/include/cantera/kinetics/Kinetics.h index 3d2aa7ca65..75a05cfe34 100644 --- a/include/cantera/kinetics/Kinetics.h +++ b/include/cantera/kinetics/Kinetics.h @@ -59,8 +59,8 @@ class AnyMap; //! that depend only on temperature, a manager class may choose to store these //! quantities internally, and re-evaluate them only when the temperature has //! actually changed. Or a manager designed for use with reaction mechanisms -//! with a few repeated activation energies might precompute the terms \f$ -//! exp(-E/RT) \f$, instead of evaluating the exponential repeatedly for each +//! with a few repeated activation energies might precompute the terms @f$ +//! exp(-E/RT) @f$, instead of evaluating the exponential repeatedly for each //! reaction. There are many other possible 'management styles', each of which //! might be better suited to some reaction mechanisms than others. //! @@ -400,9 +400,9 @@ class Kinetics * units in array kc, which must be dimensioned at least as large as the * total number of reactions. * - * \f[ + * @f[ * Kc_i = exp [ \Delta G_{ss,i} ] prod(Cs_k) exp(\sum_k \nu_{k,i} F \phi_n) ] - * \f] + * @f] * * @param kc Output vector containing the equilibrium constants. * Length: nReactions(). @@ -413,10 +413,10 @@ class Kinetics /** * Change in species properties. Given an array of molar species property - * values \f$ z_k, k = 1, \dots, K \f$, return the array of reaction values - * \f[ + * values @f$ z_k, k = 1, \dots, K @f$, return the array of reaction values + * @f[ * \Delta Z_i = \sum_k \nu_{k,i} z_k, i = 1, \dots, I. - * \f] + * @f] * For example, if this method is called with the array of standard-state * molar Gibbs free energies for the species, then the values returned in * array \c deltaProperty would be the standard-state Gibbs free energies of @@ -733,8 +733,8 @@ class Kinetics * mole fractions at constant temperature, pressure and molar concentration. * * The method returns a matrix with nReactions rows and nTotalSpecies columns. - * For a derivative with respect to \f$X_i\f$, all other \f$X_j\f$ are held - * constant, rather than enforcing \f$\sum X_j = 1\f$. + * For a derivative with respect to @f$ X_i @f$, all other @f$ X_j @f$ are held + * constant, rather than enforcing @f$ \sum X_j = 1 @f$. * * @warning This method is an experimental part of the %Cantera API and * may be changed or removed without notice. @@ -751,7 +751,7 @@ class Kinetics * concentrations. * * The method returns a matrix with nReactions rows and nTotalSpecies columns. - * For a derivative with respect to \f$c_i\f$, all other \f$c_j\f$ are held + * For a derivative with respect to @f$ c_i @f$, all other @f$ c_j @f$ are held * constant. * * @warning This method is an experimental part of the %Cantera API and @@ -806,8 +806,8 @@ class Kinetics * mole fractions at constant temperature, pressure and molar concentration. * * The method returns a matrix with nReactions rows and nTotalSpecies columns. - * For a derivative with respect to \f$X_i\f$, all other \f$X_j\f$ are held - * constant, rather than enforcing \f$\sum X_j = 1\f$. + * For a derivative with respect to @f$ X_i @f$, all other @f$ X_j @f$ are held + * constant, rather than enforcing @f$ \sum X_j = 1 @f$. * * @warning This method is an experimental part of the %Cantera API and * may be changed or removed without notice. @@ -824,7 +824,7 @@ class Kinetics * concentrations. * * The method returns a matrix with nReactions rows and nTotalSpecies columns. - * For a derivative with respect to \f$c_i\f$, all other \f$c_j\f$ are held + * For a derivative with respect to @f$ c_i @f$, all other @f$ c_j @f$ are held * constant. * * @warning This method is an experimental part of the %Cantera API and @@ -879,8 +879,8 @@ class Kinetics * mole fractions at constant temperature, pressure and molar concentration. * * The method returns a matrix with nReactions rows and nTotalSpecies columns. - * For a derivative with respect to \f$X_i\f$, all other \f$X_j\f$ are held - * constant, rather than enforcing \f$\sum X_j = 1\f$. + * For a derivative with respect to @f$ X_i @f$, all other @f$ X_j @f$ are held + * constant, rather than enforcing @f$ \sum X_j = 1 @f$. * * @warning This method is an experimental part of the %Cantera API and * may be changed or removed without notice. @@ -897,7 +897,7 @@ class Kinetics * concentrations. * * The method returns a matrix with nReactions rows and nTotalSpecies columns. - * For a derivative with respect to \f$c_i\f$, all other \f$c_j\f$ are held + * For a derivative with respect to @f$ c_i @f$, all other @f$ c_j @f$ are held * constant. * * @warning This method is an experimental part of the %Cantera API and @@ -940,8 +940,8 @@ class Kinetics * mole fractions at constant temperature, pressure and molar concentration. * * The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns. - * For a derivative with respect to \f$X_i\f$, all other \f$X_j\f$ are held - * constant, rather than enforcing \f$\sum X_j = 1\f$. + * For a derivative with respect to @f$ X_i @f$, all other @f$ X_j @f$ are held + * constant, rather than enforcing @f$ \sum X_j = 1 @f$. * * @warning This method is an experimental part of the %Cantera API and * may be changed or removed without notice. @@ -954,7 +954,7 @@ class Kinetics * species. * * The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns. - * For a derivative with respect to \f$c_i\f$, all other \f$c_j\f$ are held + * For a derivative with respect to @f$ c_i @f$, all other @f$ c_j @f$ are held * constant. * * @warning This method is an experimental part of the %Cantera API and @@ -993,8 +993,8 @@ class Kinetics * mole fractions at constant temperature, pressure and molar concentration. * * The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns. - * For a derivative with respect to \f$X_i\f$, all other \f$X_j\f$ are held - * constant, rather than enforcing \f$\sum X_j = 1\f$. + * For a derivative with respect to @f$ X_i @f$, all other @f$ X_j @f$ are held + * constant, rather than enforcing @f$ \sum X_j = 1 @f$. * * @warning This method is an experimental part of the %Cantera API and * may be changed or removed without notice. @@ -1007,7 +1007,7 @@ class Kinetics * species. * * The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns. - * For a derivative with respect to \f$c_i\f$, all other \f$c_j\f$ are held + * For a derivative with respect to @f$ c_i @f$, all other @f$ c_j @f$ are held * constant. * * @warning This method is an experimental part of the %Cantera API and @@ -1046,8 +1046,8 @@ class Kinetics * mole fractions at constant temperature, pressure and molar concentration. * * The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns. - * For a derivative with respect to \f$X_i\f$, all other \f$X_j\f$ are held constant, - * rather than enforcing \f$\sum X_j = 1\f$. + * For a derivative with respect to @f$ X_i @f$, all other @f$ X_j @f$ are held constant, + * rather than enforcing @f$ \sum X_j = 1 @f$. * * @warning This method is an experimental part of the %Cantera API and * may be changed or removed without notice. @@ -1060,7 +1060,7 @@ class Kinetics * species. * * The method returns a matrix with nTotalSpecies rows and nTotalSpecies columns. - * For a derivative with respect to \f$c_i\f$, all other \f$c_j\f$ are held + * For a derivative with respect to @f$ c_i @f$, all other @f$ c_j @f$ are held * constant. * * @warning This method is an experimental part of the %Cantera API and diff --git a/include/cantera/kinetics/PlogRate.h b/include/cantera/kinetics/PlogRate.h index 3b333b4826..948ed8b5b8 100644 --- a/include/cantera/kinetics/PlogRate.h +++ b/include/cantera/kinetics/PlogRate.h @@ -59,14 +59,14 @@ struct PlogData : public ReactionData /*! * Given two rate expressions at two specific pressures: * - * * \f$ P_1: k_1(T) = A_1 T^{b_1} e^{-E_1 / RT} \f$ - * * \f$ P_2: k_2(T) = A_2 T^{b_2} e^{-E_2 / RT} \f$ + * * @f$ P_1: k_1(T) = A_1 T^{b_1} e^{-E_1 / RT} @f$ + * * @f$ P_2: k_2(T) = A_2 T^{b_2} e^{-E_2 / RT} @f$ * - * The rate at an intermediate pressure \f$ P_1 < P < P_2 \f$ is computed as - * \f[ + * The rate at an intermediate pressure @f$ P_1 < P < P_2 @f$ is computed as + * @f[ * \log k(T,P) = \log k_1(T) + \bigl(\log k_2(T) - \log k_1(T)\bigr) * \frac{\log P - \log P_1}{\log P_2 - \log P_1} - * \f] + * @f] * Multiple rate expressions may be given at the same pressure, in which case * the rate used in the interpolation formula is the sum of all the rates given * at that pressure. For pressures outside the given range, the rate expression diff --git a/include/cantera/kinetics/StoichManager.h b/include/cantera/kinetics/StoichManager.h index 63d3961626..7d88ea683a 100644 --- a/include/cantera/kinetics/StoichManager.h +++ b/include/cantera/kinetics/StoichManager.h @@ -32,14 +32,14 @@ namespace Cantera * coefficient matrix and a vector of reaction rates. For example, the species * creation rates are given by * - * \f[ + * @f[ * \dot C_k = \sum_k \nu^{(p)}_{k,i} R_i - * \f] + * @f] * - * where \f$ \nu^{(p)_{k,i}} \f$ is the product-side stoichiometric + * where @f$ \nu^{(p)_{k,i}} @f$ is the product-side stoichiometric * coefficient of species \a k in reaction \a i. This could be done by * straightforward matrix multiplication, but would be inefficient, since most - * of the matrix elements of \f$ \nu^{(p)}_{k,i} \f$ are zero. We could do + * of the matrix elements of @f$ \nu^{(p)}_{k,i} @f$ are zero. We could do * better by using sparse-matrix algorithms to compute this product. * * If the reactions are general ones, with non-integral stoichiometric @@ -559,12 +559,12 @@ inline static void _scale(InputIter begin, InputIter end, * products of irreversible reactions). * * This class is designed for use with elementary reactions, or at least ones - * with integral stoichiometric coefficients. Let \f$ M(i) \f$ be the number of + * with integral stoichiometric coefficients. Let @f$ M(i) @f$ be the number of * molecules on the product or reactant side of reaction number i. - * \f[ + * @f[ * r_i = \sum_m^{M_i} s_{k_{m,i}} - * \f] - * To understand the operations performed by this class, let \f$ N_{k,i}\f$ + * @f] + * To understand the operations performed by this class, let @f$ N_{k,i} @f$ * denote the stoichiometric coefficient of species k on one side (reactant or * product) in reaction i. Then \b N is a sparse K by I matrix of stoichiometric * coefficients. @@ -572,19 +572,19 @@ inline static void _scale(InputIter begin, InputIter end, * The following matrix operations may be carried out with a vector S of length * K, and a vector R of length I: * - * - \f$ S = S + N R\f$ (incrementSpecies) - * - \f$ S = S - N R\f$ (decrementSpecies) - * - \f$ R = R + N^T S \f$ (incrementReaction) - * - \f$ R = R - N^T S \f$ (decrementReaction) + * - @f$ S = S + N R @f$ (incrementSpecies) + * - @f$ S = S - N R @f$ (decrementSpecies) + * - @f$ R = R + N^T S @f$ (incrementReaction) + * - @f$ R = R - N^T S @f$ (decrementReaction) * * The actual implementation, however, does not compute these quantities by * matrix multiplication. A faster algorithm is used that makes use of the fact * that the \b integer-valued N matrix is very sparse, and the non-zero terms * are small positive integers. - * \f[ + * @f[ * S_k = R_{i1} + \dots + R_{iM} - * \f] - * where M is the number of molecules, and \f$ i(m) \f$ is the + * @f] + * where M is the number of molecules, and @f$ i(m) @f$ is the * See @ref Stoichiometry * @ingroup Stoichiometry */ diff --git a/include/cantera/kinetics/TwoTempPlasmaRate.h b/include/cantera/kinetics/TwoTempPlasmaRate.h index f111531f5f..e7abe3d12b 100644 --- a/include/cantera/kinetics/TwoTempPlasmaRate.h +++ b/include/cantera/kinetics/TwoTempPlasmaRate.h @@ -47,12 +47,12 @@ struct TwoTempPlasmaData : public ReactionData * the electron temperature instead. In addition, the exponential term with * activation energy for electron is included. * - * \f[ + * @f[ * k_f = A T_e^b \exp (-E_{a,g}/RT) \exp (E_{a,e} (T_e - T)/(R T T_e)) - * \f] + * @f] * - * where \f$ T_e \f$ is the electron temperature, \f$ E_{a,g} \f$ is the activation - * energy for gas, and \f$ E_{a,e} \f$ is the activation energy for electron, see + * where @f$ T_e @f$ is the electron temperature, @f$ E_{a,g} @f$ is the activation + * energy for gas, and @f$ E_{a,e} @f$ is the activation energy for electron, see * Kossyi, et al. @cite kossyi1992. * * @ingroup arrheniusGroup diff --git a/include/cantera/numerics/DenseMatrix.h b/include/cantera/numerics/DenseMatrix.h index 4654b0090f..b175df3b77 100644 --- a/include/cantera/numerics/DenseMatrix.h +++ b/include/cantera/numerics/DenseMatrix.h @@ -190,9 +190,9 @@ int solve(DenseMatrix& A, DenseMatrix& b); //! Multiply \c A*b and return the result in \c prod. Uses BLAS routine DGEMV. /*! - * \f[ + * @f[ * prod_i = sum^N_{j = 1}{A_{ij} b_j} - * \f] + * @f] * * @param[in] A Dense Matrix A with M rows and N columns * @param[in] b vector b with length N @@ -202,9 +202,9 @@ void multiply(const DenseMatrix& A, const double* const b, double* const prod); //! Multiply \c A*b and add it to the result in \c prod. Uses BLAS routine DGEMV. /*! - * \f[ + * @f[ * prod_i += sum^N_{j = 1}{A_{ij} b_j} - * \f] + * @f] * * @param[in] A Dense Matrix A with M rows and N columns * @param[in] b vector b with length N diff --git a/include/cantera/numerics/Func1.h b/include/cantera/numerics/Func1.h index a817284622..56725772ad 100644 --- a/include/cantera/numerics/Func1.h +++ b/include/cantera/numerics/Func1.h @@ -40,7 +40,7 @@ const int TabulatedFuncType = 120; class TimesConstant1; //! @defgroup func1 Functor Objects -//! Functors implement functions of a single variable \f$ f(x) \f$. +//! Functors implement functions of a single variable @f$ f(x) @f$. //! Functor objects can be combined to form compound expressions, which allows for //! the implementation of generic mathematical expressions. //! @ingroup numerics @@ -266,9 +266,9 @@ shared_ptr newPlusConstFunction(shared_ptr f1, double c); //! Implements the \c sin() function. /*! - * The functor class with type \c "sin" returns \f$ f(x) = \cos(\omega x) \f$, - * where the argument \f$ x \f$ is in radians. - * @param omega Frequency \f$ \omega \f$ (default=1.0) + * The functor class with type \c "sin" returns @f$ f(x) = \cos(\omega x) @f$, + * where the argument @f$ x @f$ is in radians. + * @param omega Frequency @f$ \omega @f$ (default=1.0) * @ingroup func1simple */ class Sin1 : public Func1 @@ -315,9 +315,9 @@ class Sin1 : public Func1 //! Implements the \c cos() function. /*! - * The functor class with type \c "cos" returns \f$ f(x) = \cos(\omega x) \f$, - * where the argument \f$ x \f$ is in radians. - * @param omega Frequency \f$ \omega \f$ (default=1.0) + * The functor class with type \c "cos" returns @f$ f(x) = \cos(\omega x) @f$, + * where the argument @f$ x @f$ is in radians. + * @param omega Frequency @f$ \omega @f$ (default=1.0) * @ingroup func1simple */ class Cos1 : public Func1 @@ -361,7 +361,7 @@ class Cos1 : public Func1 //! Implements the \c exp() (exponential) function. /*! - * The functor class with type \c "exp" returns \f$ f(x) = \exp(a x) \f$. + * The functor class with type \c "exp" returns @f$ f(x) = \exp(a x) @f$. * @param a Factor (default=1.0) * @ingroup func1simple */ @@ -405,7 +405,7 @@ class Exp1 : public Func1 //! Implements the \c log() (natural logarithm) function. /*! - * The functor class with type \c "log" returns \f$ f(x) = \log(a x) \f$. + * The functor class with type \c "log" returns @f$ f(x) = \log(a x) @f$. * @param a Factor (default=1.0) * @ingroup func1simple * @since New in %Cantera 3.0 @@ -435,7 +435,7 @@ class Log1 : public Func1 //! Implements the \c pow() (power) function. /*! - * The functor class with type \c "pow" returns \f$ f(x) = x^n \f$. + * The functor class with type \c "pow" returns @f$ f(x) = x^n @f$. * @param n Exponent * @ingroup func1simple */ @@ -498,8 +498,8 @@ class Tabulated1 : public Func1 Tabulated1(size_t n, const double* tvals, const double* fvals, const string& method="linear"); - //! Constructor uses \f$ 2 n\f$ parameters in the following order: - //! \f$ [t_0, t_1, \dots, t_{n-1}, f_0, f_1, \dots, f_{n-1}] \f$ + //! Constructor uses @f$ 2 n @f$ parameters in the following order: + //! @f$ [t_0, t_1, \dots, t_{n-1}, f_0, f_1, \dots, f_{n-1}] @f$ Tabulated1(const vector& params); //! Set the interpolation method @@ -533,7 +533,7 @@ class Tabulated1 : public Func1 //! Implements a constant. /*! - * The functor class with type \c "constant" returns \f$ f(x) = a \f$. + * The functor class with type \c "constant" returns @f$ f(x) = a @f$. * @param a Constant * @ingroup func1simple */ @@ -580,9 +580,9 @@ class Const1 : public Func1 /** * Implements the sum of two functions. - * The functor class with type \c "sum" returns \f$ f(x) = f_1(x) + f_2(x) \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param f2 Functor \f$ f_2(x) \f$ + * The functor class with type \c "sum" returns @f$ f(x) = f_1(x) + f_2(x) @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param f2 Functor @f$ f_2(x) @f$ * @ingroup func1compound */ class Sum1 : public Func1 @@ -651,9 +651,9 @@ class Sum1 : public Func1 /** * Implements the difference of two functions. - * The functor class with type \c "diff" returns \f$ f(x) = f_1(x) - f_2(x) \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param f2 Functor \f$ f_2(x) \f$ + * The functor class with type \c "diff" returns @f$ f(x) = f_1(x) - f_2(x) @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param f2 Functor @f$ f_2(x) @f$ * @ingroup func1compound */ class Diff1 : public Func1 @@ -724,9 +724,9 @@ class Diff1 : public Func1 /** * Implements the product of two functions. - * The functor class with type \c "product" returns \f$ f(x) = f_1(x) f_2(x) \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param f2 Functor \f$ f_2(x) \f$ + * The functor class with type \c "product" returns @f$ f(x) = f_1(x) f_2(x) @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param f2 Functor @f$ f_2(x) @f$ * @ingroup func1compound */ class Product1 : public Func1 @@ -794,9 +794,9 @@ class Product1 : public Func1 /** * Implements the product of a function and a constant. - * The functor class with type \c "times-constant" returns \f$ f(x) = a f_1(x) \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param a Constant \f$ a \f$ + * The functor class with type \c "times-constant" returns @f$ f(x) = a f_1(x) @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param a Constant @f$ a @f$ * @ingroup func1modified */ class TimesConstant1 : public Func1 @@ -874,9 +874,9 @@ class TimesConstant1 : public Func1 /** * Implements the sum of a function and a constant. - * The functor class with type \c "plus-constant" returns \f$ f(x) = f_1(x) + a \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param a Constant \f$ a \f$ + * The functor class with type \c "plus-constant" returns @f$ f(x) = f_1(x) + a @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param a Constant @f$ a @f$ * @ingroup func1modified */ class PlusConstant1 : public Func1 @@ -940,9 +940,9 @@ class PlusConstant1 : public Func1 /** * Implements the ratio of two functions. - * The functor class with type \c "ratio" returns \f$ f(x) = f_1(x) / f_2(x) \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param f2 Functor \f$ f_2(x) \f$ + * The functor class with type \c "ratio" returns @f$ f(x) = f_1(x) / f_2(x) @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param f2 Functor @f$ f_2(x) @f$ * @ingroup func1compound */ class Ratio1 : public Func1 @@ -1009,9 +1009,9 @@ class Ratio1 : public Func1 /** * Implements a composite function. - * The functor class with type \c "composite" returns \f$ f(x) = f_1\left(f_2(x)\right) \f$. - * @param f1 Functor \f$ f_1(x) \f$ - * @param f2 Functor \f$ f_2(x) \f$ + * The functor class with type \c "composite" returns @f$ f(x) = f_1\left(f_2(x)\right) @f$. + * @param f1 Functor @f$ f_1(x) @f$ + * @param f2 Functor @f$ f_2(x) @f$ * @ingroup func1compound */ class Composite1 : public Func1 @@ -1082,10 +1082,10 @@ class Composite1 : public Func1 /** * Implements a Gaussian function. * The functor class with type \c "Gaussian" returns - * \f[ + * @f[ * f(t) = A e^{-[(t - t_0)/\tau]^2} - * \f] - * where \f$ \tau = \mathrm{fwhm} / (2 \sqrt{\ln 2}) \f$. + * @f] + * where @f$ \tau = \mathrm{fwhm} / (2 \sqrt{\ln 2}) @f$. * @param A peak value * @param t0 offset * @param fwhm full width at half max @@ -1102,7 +1102,7 @@ class Gaussian1 : public Func1 } //! Constructor uses 3 parameters in the following order: - //! \f$ [A, t_0, \mathrm{fwhm}] \f$ + //! @f$ [A, t_0, \mathrm{fwhm}] @f$ Gaussian1(const vector& params); Gaussian1(const Gaussian1& b) : @@ -1138,10 +1138,10 @@ class Gaussian1 : public Func1 /** * A Gaussian. - * \f[ + * @f[ * f(t) = A e^{-[(t - t_0)/\tau]^2} - * \f] - * where \f[ \tau = \frac{fwhm}{2\sqrt{\ln 2}} \f] + * @f] + * where @f[ \tau = \frac{fwhm}{2\sqrt{\ln 2}} @f] * @param A peak value * @param t0 offset * @param fwhm full width at half max @@ -1161,9 +1161,9 @@ class Gaussian : public Gaussian1 /** * Implements a polynomial of degree \e n. * The functor class with type \c "polynomial" returns - * \f[ + * @f[ * f(x) = a_n x^n + \dots + a_1 x + a_0 - * \f] + * @f] * @ingroup func1advanced */ class Poly1 : public Func1 @@ -1174,8 +1174,8 @@ class Poly1 : public Func1 std::copy(c, c+m_cpoly.size(), m_cpoly.begin()); } - //! Constructor uses \f$ n + 1 \f$ parameters in the following order: - //! \f$ [a_n, \dots, a_1, a_0] \f$ + //! Constructor uses @f$ n + 1 @f$ parameters in the following order: + //! @f$ [a_n, \dots, a_1, a_0] @f$ Poly1(const vector& params); Poly1(const Poly1& b) : @@ -1216,10 +1216,10 @@ class Poly1 : public Func1 /** * Implements a Fourier cosine/sine series. * The functor class with type \c "Fourier" returns - * \f[ + * @f[ * f(t) = \frac{A_0}{2} + * \sum_{n=1}^N A_n \cos (n \omega t) + B_n \sin (n \omega t) - * \f] + * @f] * @ingroup func1advanced */ class Fourier1 : public Func1 @@ -1234,8 +1234,8 @@ class Fourier1 : public Func1 std::copy(b, b+n, m_csin.begin()); } - //! Constructor uses \f$ 2 n + 2 \f$ parameters in the following order: - //! \f$ [a_0, a_1, \dots, a_n, \omega, b_1, \dots, b_n] \f$ + //! Constructor uses @f$ 2 n + 2 @f$ parameters in the following order: + //! @f$ [a_0, a_1, \dots, a_n, \omega, b_1, \dots, b_n] @f$ Fourier1(const vector& params); Fourier1(const Fourier1& b) : @@ -1282,9 +1282,9 @@ class Fourier1 : public Func1 /** * Implements a sum of Arrhenius terms. * The functor class with type \c "Arrhenius" returns - * \f[ + * @f[ * f(T) = \sum_{n=1}^N A_n T^b_n \exp(-E_n/T) - * \f] + * @f] * @ingroup func1advanced */ class Arrhenius1 : public Func1 @@ -1302,8 +1302,8 @@ class Arrhenius1 : public Func1 } } - //! Constructor uses \f$ 3 n\f$ parameters in the following order: - //! \f$ [A_1, b_1, E_1, A_2, b_2, E_2, \dots, A_n, b_n, E_n] \f$ + //! Constructor uses @f$ 3 n @f$ parameters in the following order: + //! @f$ [A_1, b_1, E_1, A_2, b_2, E_2, \dots, A_n, b_n, E_n] @f$ Arrhenius1(const vector& params); Arrhenius1(const Arrhenius1& b) : @@ -1343,7 +1343,7 @@ class Arrhenius1 : public Func1 /** * Implements a periodic function. - * Takes any function and makes it periodic with period \f$ T \f$. + * Takes any function and makes it periodic with period @f$ T @f$. * @param f Functor to be made periodic * @param T Period * @ingroup func1modified diff --git a/include/cantera/numerics/FuncEval.h b/include/cantera/numerics/FuncEval.h index f29ddc99d1..84f50eca3c 100644 --- a/include/cantera/numerics/FuncEval.h +++ b/include/cantera/numerics/FuncEval.h @@ -22,10 +22,10 @@ namespace Cantera /** * Virtual base class for ODE/DAE right-hand-side function evaluators. * Classes derived from FuncEval evaluate the right-hand-side function - * \f$ \vec{F}(t,\vec{y})\f$ in - * \f[ + * @f$ \vec{F}(t,\vec{y}) @f$ in + * @f[ * \dot{\vec{y}} = \vec{F}(t,\vec{y}). - * \f] + * @f] * @ingroup odeGroup */ class FuncEval diff --git a/include/cantera/numerics/IdasIntegrator.h b/include/cantera/numerics/IdasIntegrator.h index 190343400b..7096d9274b 100644 --- a/include/cantera/numerics/IdasIntegrator.h +++ b/include/cantera/numerics/IdasIntegrator.h @@ -103,7 +103,7 @@ class IdasIntegrator : public Integrator void* m_linsol_matrix = nullptr; //!< matrix used by Sundials SundialsContext m_sundials_ctx; //!< SUNContext object for Sundials>=6.0 - //! Object implementing the DAE residual function \f$ f(t, y, \dot{y}) = 0\f$ + //! Object implementing the DAE residual function @f$ f(t, y, \dot{y}) = 0 @f$ FuncEval* m_func = nullptr; double m_t0 = 0.0; //!< The start time for the integrator diff --git a/include/cantera/numerics/ResidEval.h b/include/cantera/numerics/ResidEval.h index facf21e6c2..25eedda0ab 100644 --- a/include/cantera/numerics/ResidEval.h +++ b/include/cantera/numerics/ResidEval.h @@ -28,9 +28,9 @@ const int c_LT_ZERO = -2; /** * Virtual base class for DAE residual function evaluators. * Classes derived from ResidEval evaluate the residual function - * \f[ + * @f[ * \vec{F}(t,\vec{y}, \vec{y^\prime}) - * \f] + * @f] * The DAE solver attempts to find a solution y(t) such that F = 0. * @deprecated Unused. To be removed after %Cantera 3.0. * @ingroup DAE_Group diff --git a/include/cantera/numerics/polyfit.h b/include/cantera/numerics/polyfit.h index 5c40bc2992..3ad3572c17 100644 --- a/include/cantera/numerics/polyfit.h +++ b/include/cantera/numerics/polyfit.h @@ -17,7 +17,7 @@ namespace Cantera * evaluated at those points, this function computes the weighted least-squares * polynomial fit of degree *deg*: * - * \f[ f(x) = p[0] + p[1]*x + p[2]*x^2 + \cdots + p[deg]*x^deg \f] + * @f[ f(x) = p[0] + p[1] x + p[2] x^2 + \cdots + p[deg] x^deg @f] * * @param n The number of points at which the function is evaluated * @param deg The degree of the polynomial fit to be computed. deg <= n - 1. diff --git a/include/cantera/oneD/Sim1D.h b/include/cantera/oneD/Sim1D.h index e9ef48aea0..dcd0af67e1 100644 --- a/include/cantera/oneD/Sim1D.h +++ b/include/cantera/oneD/Sim1D.h @@ -320,18 +320,18 @@ class Sim1D : public OneDim void evalSSJacobian(); - //! Solve the equation \f$ J^T \lambda = b \f$. + //! Solve the equation @f$ J^T \lambda = b @f$. /** - * Here, \f$ J = \partial f/\partial x \f$ is the Jacobian matrix of the - * system of equations \f$ f(x,p)=0 \f$. This can be used to efficiently - * solve for the sensitivities of a scalar objective function \f$ g(x,p) \f$ - * to a vector of parameters \f$ p \f$ by solving: - * \f[ J^T \lambda = \left( \frac{\partial g}{\partial x} \right)^T \f] - * for \f$ \lambda \f$ and then computing: - * \f[ + * Here, @f$ J = \partial f/\partial x @f$ is the Jacobian matrix of the + * system of equations @f$ f(x,p)=0 @f$. This can be used to efficiently + * solve for the sensitivities of a scalar objective function @f$ g(x,p) @f$ + * to a vector of parameters @f$ p @f$ by solving: + * @f[ J^T \lambda = \left( \frac{\partial g}{\partial x} \right)^T @f] + * for @f$ \lambda @f$ and then computing: + * @f[ * \left.\frac{dg}{dp}\right|_{f=0} = \frac{\partial g}{\partial p} * - \lambda^T \frac{\partial f}{\partial p} - * \f] + * @f] */ void solveAdjoint(const double* b, double* lambda); diff --git a/include/cantera/thermo/BinarySolutionTabulatedThermo.h b/include/cantera/thermo/BinarySolutionTabulatedThermo.h index 8f130ca334..0cd99dcfc8 100644 --- a/include/cantera/thermo/BinarySolutionTabulatedThermo.h +++ b/include/cantera/thermo/BinarySolutionTabulatedThermo.h @@ -31,25 +31,25 @@ namespace Cantera * * A good example of this type of phase is intercalation-based lithium storage * materials used for lithium-ion battery electrodes. Measuring the open - * circuit voltage \f$ E_eq \f$, relative to a reference electrode, as a + * circuit voltage @f$ E_eq @f$, relative to a reference electrode, as a * function of lithium mole fraction and as a function of temperature, provides * a means to evaluate the gibbs free energy of reaction: * - * \f[ + * @f[ * \Delta g_{\rm rxn} = -\frac{E_eq}{nF} - * \f] + * @f] * - * where \f$ n\f$ is the charge number transferred to the phase, via the - * reaction, and \f$ F \f$ is Faraday's constant. The gibbs energy of + * where @f$ n @f$ is the charge number transferred to the phase, via the + * reaction, and @f$ F @f$ is Faraday's constant. The gibbs energy of * reaction, in turn, can be separated into enthalpy and entropy of reaction * components: * - * \f[ + * @f[ * \Delta g_{\rm rxn} = \Delta h_{\rm rxn} - T\Delta s_{\rm rxn} - * \f] - * \f[ + * @f] + * @f[ * \frac{d\Delta g_{\rm rxn}}{dT} = - \Delta s_{\rm rxn} - * \f] + * @f] * * For the tabulated binary phase, the user identifies a 'tabulated' species, * while the other is considered the 'reference' species. The standard state @@ -57,15 +57,15 @@ namespace Cantera * excess energy contributions, and are calculated according to the reaction * energy terms: * - * \f[ + * @f[ * \Delta h_{\rm rxn} = \sum_k \nu_k h^{\rm o}_k - * \f] - * \f[ + * @f] + * @f[ * \Delta s_{\rm rxn} = \sum_k \nu_k s^{\rm o}_k + RT\ln\left(\prod_k\left(\frac{c_k}{c^{\rm o}_k} \right)^{\nu_k}\right) - * \f] + * @f] * * Where the 'reference' species is automatically assigned standard state - * thermo variables \f$ h^{\rm o} = 0\f$ and \f$ s^{\rm o} = 0\f$, and standard + * thermo variables @f$ h^{\rm o} = 0 @f$ and @f$ s^{\rm o} = 0 @f$, and standard * state thermo variables for species in any other phases are calculated * according to the rules specified in that phase definition. * @@ -73,7 +73,7 @@ namespace Cantera * thermodynamics for binary solutions where the tabulated species is * incorporated via an electrochemical reaction, such that the open circuit * voltage can be measured, relative to a counter electrode species with - * standard state thermo properties \f$ h^{\rm o} = 0\f$. + * standard state thermo properties @f$ h^{\rm o} = 0 @f$. * It is possible that this can be generalized such that this assumption about * the counter-electrode is not required. At present, this is left as future * work. @@ -81,35 +81,35 @@ namespace Cantera * The user therefore provides a table of three equally-sized vectors of * tabulated data: * - * - \f$ x_{\rm tab}\f$ = array of mole fractions for the tabulated species + * - @f$ x_{\rm tab} @f$ = array of mole fractions for the tabulated species * at which measurements were conducted and thermo * data are provided. - * - \f$ h_{\rm tab}\f$ = \f$ F\left(-E_{\rm eq}\left(x,T^{\rm o} \right) + T^{\rm o} \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT}\right) \f$ - * - \f$ s_{\rm tab}\f$ = \f$ F \left(\frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} + s_{\rm counter}^{\rm o} \right) \f$ + * - @f$ h_{\rm tab} @f$ = @f$ F\left(-E_{\rm eq}\left(x,T^{\rm o} \right) + T^{\rm o} \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT}\right) @f$ + * - @f$ s_{\rm tab} @f$ = @f$ F \left(\frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} + s_{\rm counter}^{\rm o} \right) @f$ * - * where \f$ E_{\rm eq}\left(x,T^{\rm o} \right) \f$ and \f$ \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} \f$ + * where @f$ E_{\rm eq}\left(x,T^{\rm o} \right) @f$ and @f$ \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} @f$ * are the experimentally-measured open circuit voltage and derivative in * open circuit voltage with respect to temperature, respectively, both - * measured as a mole fraction of \f$ x \f$ for the tabulated species and at a - * temperature of \f$ T^{\rm o} \f$. The arrays \f$ h_{\rm tab}\f$ and - * \f$ s_{\rm tab}\f$ must be the same length as the \f$ x_{\rm tab}\f$ array. + * measured as a mole fraction of @f$ x @f$ for the tabulated species and at a + * temperature of @f$ T^{\rm o} @f$. The arrays @f$ h_{\rm tab} @f$ and + * @f$ s_{\rm tab} @f$ must be the same length as the @f$ x_{\rm tab} @f$ array. * * From these tabulated inputs, the standard state thermodynamic properties - * for the tabulated species (subscript \f$ k\f$, tab) are calculated as: + * for the tabulated species (subscript @f$ k @f$, tab) are calculated as: * - * \f[ + * @f[ * h^{\rm o}_{k,\,{\rm tab}} = h_{\rm tab} - * \f] - * \f[ + * @f] + * @f[ * s^{\rm o}_{k,\,{\rm tab}} = s_{\rm tab} + R\ln\frac{x_{k,\,{\rm tab}}}{1-x_{k,\,{\rm tab}}} + \frac{R}{F} \ln\left(\frac{c^{\rm o}_{k,\,{\rm ref}}}{c^{\rm o}_{k,\,{\rm tab}}}\right) - * \f] + * @f] * * Now, whenever the composition has changed, the lookup/interpolation of the * tabulated thermo data is performed to update the standard state * thermodynamic data for the tabulated species. * * Furthermore, there is an optional feature to include non-ideal effects regarding - * partial molar volumes of the species, \f$ \bar V_k\f$. Being derived from + * partial molar volumes of the species, @f$ \bar V_k @f$. Being derived from * IdealSolidSolnPhase, the default assumption in BinarySolutionTabulatedThermo * is that the species comprising the binary solution have constant partial molar * volumes equal to their pure species molar volumes. However, this assumption only @@ -121,19 +121,19 @@ namespace Cantera * (XRD) measurements of the unit cell volume. Therefore, the user can provide an optional fourth vector of * tabulated molar volume data with the same size as the other tabulated data: * - * - \f$ V_{\mathrm{m,tab}}\f$ = array of the molar volume of the binary solution phase at + * - @f$ V_{\mathrm{m,tab}} @f$ = array of the molar volume of the binary solution phase at * the tabulated mole fractions. * - * The partial molar volumes \f$ \bar V_1\f$ of the tabulated species and - * \f$ \bar V_2\f$ of the 'reference' species, respectively, can then be derived from + * The partial molar volumes @f$ \bar V_1 @f$ of the tabulated species and + * @f$ \bar V_2 @f$ of the 'reference' species, respectively, can then be derived from * the provided molar volume: * - * \f[ + * @f[ * \bar V_1 = V_{\mathrm{m,tab}} + \left(1-x_{\mathrm {tab}}\right) \cdot * \frac{\mathrm{d}V_{\mathrm{m,tab}}}{\mathrm{d}x_{\mathrm {tab}}} \\ * \bar V_2 = V_{\mathrm{m,tab}} - x_{\mathrm {tab}} \cdot * \frac{\mathrm{d}V_{\mathrm{m,tab}}}{\mathrm{d}x_{\mathrm {tab}}} - * \f] + * @f] * * The derivation is implemented using forward differences at the boundaries of the * input vector and a central differencing scheme at interior points. As the @@ -144,12 +144,12 @@ namespace Cantera * The calculation of the mass density incorporates the non-ideal behavior by using * the provided molar volume in the equation: * - * \f[ + * @f[ * \rho = \frac{\sum_k{x_k W_k}}{V_\mathrm{m}} - * \f] + * @f] * - * where \f$x_k\f$ are the mole fractions, \f$W_k\f$ are the molecular weights, and - * \f$V_\mathrm{m}\f$ is the molar volume interpolated from \f$V_{\mathrm{m,tab}}\f$. + * where @f$ x_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular weights, and + * @f$ V_\mathrm{m} @f$ is the molar volume interpolated from @f$ V_{\mathrm{m,tab}} @f$. * * If the optional fourth input vector is not specified, the molar volume is calculated * by using the pure species molar volumes, as in IdealSolidSolnPhase. Regardless if the @@ -199,12 +199,12 @@ class BinarySolutionTabulatedThermo : public IdealSolidSolnPhase * * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{V_\mathrm{m}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular weights, and - * \f$V_\mathrm{m}\f$ is the molar volume interpolated from \f$V_{\mathrm{m,tab}}\f$. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular weights, and + * @f$ V_\mathrm{m} @f$ is the molar volume interpolated from @f$ V_{\mathrm{m,tab}} @f$. */ virtual void calcDensity(); diff --git a/include/cantera/thermo/ConstCpPoly.h b/include/cantera/thermo/ConstCpPoly.h index e4793b8c97..7c0459d236 100644 --- a/include/cantera/thermo/ConstCpPoly.h +++ b/include/cantera/thermo/ConstCpPoly.h @@ -23,21 +23,21 @@ namespace Cantera * following relations are used to complete the specification of the * thermodynamic functions for the species. * - * \f[ + * @f[ * \frac{c_p(T)}{R} = Cp0\_R - * \f] - * \f[ + * @f] + * @f[ * \frac{h^0(T)}{RT} = \frac{1}{T} * (h0\_R + (T - T_0) * Cp0\_R) - * \f] - * \f[ + * @f] + * @f[ * \frac{s^0(T)}{R} = (s0\_R + (log(T) - log(T_0)) * Cp0\_R) - * \f] + * @f] * * This parameterization takes 4 input values. These are: - * - c[0] = \f$ T_0 \f$(Kelvin) - * - c[1] = \f$ H_k^o(T_0, p_{ref}) \f$ (J/kmol) - * - c[2] = \f$ S_k^o(T_0, p_{ref}) \f$ (J/kmol K) - * - c[3] = \f$ {Cp}_k^o(T_0, p_{ref}) \f$ (J(kmol K) + * - c[0] = @f$ T_0 @f$ (Kelvin) + * - c[1] = @f$ H_k^o(T_0, p_{ref}) @f$ (J/kmol) + * - c[2] = @f$ S_k^o(T_0, p_{ref}) @f$ (J/kmol K) + * - c[3] = @f$ {Cp}_k^o(T_0, p_{ref}) @f$ (J(kmol K) * * @ingroup spthermo */ @@ -54,18 +54,18 @@ class ConstCpPoly: public SpeciesThermoInterpType * @param coeffs Vector of coefficients used to set the parameters for * the standard state for species n. There are 4 * coefficients for the ConstCpPoly parameterization. - * - c[0] = \f$ T_0 \f$(Kelvin) - * - c[1] = \f$ H_k^o(T_0, p_{ref}) \f$ (J/kmol) - * - c[2] = \f$ S_k^o(T_0, p_{ref}) \f$ (J/kmol K) - * - c[3] = \f$ {Cp}_k^o(T_0, p_{ref}) \f$ (J(kmol K) + * - c[0] = @f$ T_0 @f$ (Kelvin) + * - c[1] = @f$ H_k^o(T_0, p_{ref}) @f$ (J/kmol) + * - c[2] = @f$ S_k^o(T_0, p_{ref}) @f$ (J/kmol K) + * - c[3] = @f$ {Cp}_k^o(T_0, p_{ref}) @f$ (J(kmol K) */ ConstCpPoly(double tlow, double thigh, double pref, const double* coeffs); /*! - * @param t0 \f$ T_0 \f$ [K] - * @param h0 \f$ h_k^o(T_0, p_{ref}) \f$ [J/kmol] - * @param s0 \f$ s_k^o(T_0, p_{ref}) \f$ [J/kmol/K] - * @param cp0 \f$ c_{p,k}^o(T_0, p_{ref}) \f$ [J/kmol/K] + * @param t0 @f$ T_0 @f$ [K] + * @param h0 @f$ h_k^o(T_0, p_{ref}) @f$ [J/kmol] + * @param s0 @f$ s_k^o(T_0, p_{ref}) @f$ [J/kmol/K] + * @param cp0 @f$ c_{p,k}^o(T_0, p_{ref}) @f$ [J/kmol/K] */ void setParameters(double t0, double h0, double s0, double cp0); diff --git a/include/cantera/thermo/CoverageDependentSurfPhase.h b/include/cantera/thermo/CoverageDependentSurfPhase.h index 5426dc9cd5..423c977259 100644 --- a/include/cantera/thermo/CoverageDependentSurfPhase.h +++ b/include/cantera/thermo/CoverageDependentSurfPhase.h @@ -35,32 +35,32 @@ namespace Cantera * to cause lateral interaction. Therefore, it is logical to set ideal surface * species properties as the low-coverage limit and add lateral interaction terms * to them as excess properties. Accordingly, standard state coverage-dependent - * enthalpy, entropy, and heat capacity of a surface species \f$ k \f$ can be + * enthalpy, entropy, and heat capacity of a surface species @f$ k @f$ can be * formulated as follows. * - * \f[ + * @f[ * h_k^o(T,\theta) * = \underbrace{h_k^{o,ideal}(T) * + \int_{298}^{T}c_{p,k}^{o,ideal}(T)dT}_{\text{low-coverage limit}} * + \underbrace{h_k^{o,cov}(T,\theta) * + \int_{298}^{T}c_{p,k}^{o,cov}(T,\theta)dT}_{\text{coverage dependence}} * - * \f] + * @f] * - * \f[ + * @f[ * s_k^o(T,\theta) * = \underbrace{s_k^{o,ideal}(T) * + \int_{298}^{T}\frac{c_{p,k}^{o,ideal}(T)}{T}dT}_{\text{low-coverage limit}} * + \underbrace{s_k^{o,cov}(T,\theta) * + \int_{298}^{T}\frac{c_{p,k}^{o,cov}(T,\theta)}{T}dT}_{\text{coverage * dependence}} - * \f] + * @f] * - * \f[ + * @f[ * c_{p,k}^o(T,\theta) * = \underbrace{c_{p,k}^{o,ideal}(T)}_{\text{low-coverage limit}} * + \underbrace{c_{p,k}^{o,cov}(T,\theta)}_{\text{coverage dependence}} - * \f] + * @f] * * ## Mathematical Models for Coverage-dependent Correction Terms * @@ -68,27 +68,27 @@ namespace Cantera * with one of the four algebraic models: linear dependecy model, polynomial * dependency model, piecewise-linear, and interpolative dependency model. * In the dependency model equations, a coverage-dependent correction term is denoted - * by \f$ f^{cov} \f$ where \f$ f \f$ can be either enthalpy (\f$ h^{cov} \f$) or - * entropy (\f$ s^{cov} \f$). Because lateral interaction can compose of both - * self- and cross- interactions, the total correction term of species \f$ k \f$ - * is a sum of all interacting species \f$ j \f$ which can include itself. - * Coefficients \f$ c^{(1)}_{k,j}-c^{(6)}_{k,j} \f$ are user-provided parameters + * by @f$ f^{cov} @f$ where @f$ f @f$ can be either enthalpy (@f$ h^{cov} @f$) or + * entropy (@f$ s^{cov} @f$). Because lateral interaction can compose of both + * self- and cross- interactions, the total correction term of species @f$ k @f$ + * is a sum of all interacting species @f$ j @f$ which can include itself. + * Coefficients @f$ c^{(1)}_{k,j}-c^{(6)}_{k,j} @f$ are user-provided parameters * that can be given in a input yaml. * * Linear dependency model: - * \f[ + * @f[ * f^{cov}_k(\theta) = \sum_j c^{(1)}_{k,j} \theta_j - * \f] + * @f] * * Polynomial dependency model: - * \f[ + * @f[ * f^{cov}_k(\theta) = * \sum_j \left[c^{(1)}_{k,j}\theta_j + c^{(2)}_{k,j}\theta_j^2 * + c^{(3)}_{k,j}\theta_j^3 + c^{(4)}_{k,j}\theta_j^4\right] - * \f] + * @f] * * Piecewise-linear dependency model: - * \f[ + * @f[ * f^{cov}_k(\theta) = \sum_j \left\{ * \begin{array}{ll} * c^{(5)}_{k,j}\theta_j & \text{, } \theta_j \leq \theta^\text{change}_{k,j} \\ @@ -97,31 +97,31 @@ namespace Cantera * & \text{, } \theta_j > \theta^\text{change}_{k,j} \\ * \end{array} * \right. - * \f] + * @f] * * Interpolative dependency model: - * \f[ + * @f[ * f^{cov}_k(\theta) = * \sum_j \left[\frac{f^{cov}_k(\theta^{higher}_j) - f^{cov}_k(\theta^{lower}_j)} * {\theta^{higher}_j - \theta^{lower}_j}(\theta_j - \theta^{lower}_j) * + f^{cov}_k (\theta^{lower}_j)\right] \\ * \text{where } \theta^{lower}_j \leq \theta_j < \theta^{higher}_j - * \f] + * @f] * * Coverage-dependent heat capacity is calculated using an equation with a * quadratic dependence on coverages and a logarithmic dependence on temperature. * Temperature is nondimensionalized with a reference temperature of 1 K. - * The coverage-dependent heat capacity of species \f$ k \f$ is a sum of - * all quantities dependent on coverage of species \f$ j \f$. Coefficients - * \f$ c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} \f$ are user-provided parameters + * The coverage-dependent heat capacity of species @f$ k @f$ is a sum of + * all quantities dependent on coverage of species @f$ j @f$. Coefficients + * @f$ c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} @f$ are user-provided parameters * that can be given in an input yaml. * * Coverage-dependent heat capacity model: - * \f[ + * @f[ * c^{cov}_{p,k}(\theta) = * \sum_j \left(c^{(a)}_{k,j} \ln\left(\frac{T}{1\text{ K}}\right) * + c^{(b)}_{k,j}\right) \theta_j^2 - * \f] + * @f] */ class CoverageDependentSurfPhase : public SurfPhase { @@ -174,12 +174,12 @@ class CoverageDependentSurfPhase : public SurfPhase size_t j; //! array of polynomial coefficients describing coverage-dependent enthalpy //! [J/kmol] in order of 1st-order, 2nd-order, 3rd-order, and 4th-order - //! coefficients (\f$ c^{(1)}, c^{(2)}, c^{(3)}, \text{ and } c^{(4)} \f$ + //! coefficients (@f$ c^{(1)}, c^{(2)}, c^{(3)}, \text{ and } c^{(4)} @f$ //! in the linear or the polynomial dependency model) vector_fp enthalpy_coeffs; //! array of polynomial coefficients describing coverage-dependent entropy //! [J/kmol/K] in order of 1st-order, 2nd-order, 3rd-order, and 4th-order - //! coefficients (\f$ c^{(1)}, c^{(2)}, c^{(3)}, \text{ and } c^{(4)} \f$ + //! coefficients (@f$ c^{(1)}, c^{(2)}, c^{(3)}, \text{ and } c^{(4)} @f$ //! in the linear or the polynomial dependency model) vector_fp entropy_coeffs; //! boolean indicating whether the dependency is linear @@ -293,10 +293,10 @@ class CoverageDependentSurfPhase : public SurfPhase //! index of a species whose coverage affects heat capacity of //! a target species size_t j; - //! coefficient \f$ c^{(a)} \f$ [J/kmol/K] in the coverage-dependent + //! coefficient @f$ c^{(a)} @f$ [J/kmol/K] in the coverage-dependent //! heat capacity model double coeff_a; - //! coefficient \f$ c^{(b)} \f$ [J/kmol/K] in the coverage-dependent + //! coefficient @f$ c^{(b)} @f$ [J/kmol/K] in the coverage-dependent //! heat capacity model double coeff_b; }; @@ -328,8 +328,8 @@ class CoverageDependentSurfPhase : public SurfPhase AnyMap& speciesNode) const; //! @name Methods calculating reference state thermodynamic properties - //! Reference state properties are evaluated at \f$ T \text{ and } - //! \theta^{ref} \f$. With coverage fixed at a reference value, + //! Reference state properties are evaluated at @f$ T \text{ and } + //! \theta^{ref} @f$. With coverage fixed at a reference value, //! reference state properties are effectively only dependent on temperature. //! @{ virtual void getEnthalpy_RT_ref(double* hrt) const; @@ -339,131 +339,131 @@ class CoverageDependentSurfPhase : public SurfPhase //! @} //! @name Methods calculating standard state thermodynamic properties - //! Standard state properties are evaluated at \f$ T \text{ and } \theta \f$, + //! Standard state properties are evaluated at @f$ T \text{ and } \theta @f$, //! and thus are dependent both on temperature and coverage. //! @{ //! Get the nondimensionalized standard state enthalpy vector. /*! - * \f[ + * @f[ * \frac{h^o_k(T,\theta)}{RT} * = \frac{h^{ref}_k(T) + h^{cov}_k(T,\theta) * + \int_{298}^{T} c^{cov}_{p,k}(T,\theta)dT}{RT} - * \f] + * @f] */ virtual void getEnthalpy_RT(double* hrt) const; //! Get the nondimensionalized standard state entropy vector. /*! - * \f[ + * @f[ * \frac{s^o_k(T,\theta)}{R} * = \frac{s^{ref}_k(T) + s^{cov}_k(T,\theta) * + \int_{298}^{T}\frac{c^{cov}_{p,k}(T,\theta)}{T}dT}{R} * - \ln\left(\frac{1}{\theta_{ref}}\right) - * \f] + * @f] */ virtual void getEntropy_R(double* sr) const; //! Get the nondimensionalized standard state heat capacity vector. /*! - * \f[ + * @f[ * \frac{c^o_{p,k}(T,\theta)}{RT} * = \frac{c^{ref}_{p,k}(T) + c^{cov}_{p,k}(T,\theta)}{RT} - * \f] + * @f] */ virtual void getCp_R(double* cpr) const; //! Get the nondimensionalized standard state gibbs free energy vector. /*! - * \f[ + * @f[ * \frac{g^o_k(T,\theta)}{RT} * = \frac{h^o_k(T,\theta)}{RT} + \frac{s^o_k(T,\theta)}{R} - * \f] + * @f] */ virtual void getGibbs_RT(double* grt) const; //! Get the standard state gibbs free energy vector. Units: J/kmol. /*! - * \f[ + * @f[ * g^o_k(T,\theta) = h^o_k(T,\theta) + Ts^o_k(T,\theta) - * \f] + * @f] */ virtual void getPureGibbs(double* g) const; //! Get the standard state chemical potential vector. Units: J/kmol. /*! - * \f[ + * @f[ * \mu^o_k(T,\theta) = h^o_k(T,\theta) + Ts^o_k(T,\theta) - * \f] + * @f] */ virtual void getStandardChemPotentials(double* mu0) const; //! @} //! @name Methods calculating partial molar thermodynamic properties - //! Partial molar properties are evaluated at \f$ T \text{ and } \theta \f$, + //! Partial molar properties are evaluated at @f$ T \text{ and } \theta @f$, //! and thus are dependent both on temperature and coverage. //! @{ //! Get the partial molar enthalpy vector. Units: J/kmol. /*! - * \f[ + * @f[ * \tilde{h}_k(T,\theta) = h^o_k(T,\theta) - * \f] + * @f] */ virtual void getPartialMolarEnthalpies(double* hbar) const; //! Get the partial molar entropy vector. Units: J/kmol/K. /*! - * \f[ + * @f[ * \tilde{s}_k(T,\theta) = s^o_k(T,\theta) - R\ln(\theta_k) - * \f] + * @f] */ virtual void getPartialMolarEntropies(double* sbar) const; //! Get the partial molar heat capacity vector. Units: J/kmol/K. /*! - * \f[ + * @f[ * \tilde{c}_{p,k}(T,\theta) = c^o_{p,k}(T,\theta) - * \f] + * @f] */ virtual void getPartialMolarCp(double* cpbar) const; //! Get the chemical potential vector. Units: J/kmol. /*! - * \f[ + * @f[ * \mu_k(T,\theta) = \mu^o_k(T,\theta) + RT\ln(\theta_k) - * \f] + * @f] */ virtual void getChemPotentials(double* mu) const; //! @} //! @name Methods calculating Phase thermodynamic properties - //! Phase properties are evaluated at \f$ T \text{ and } \theta \f$, + //! Phase properties are evaluated at @f$ T \text{ and } \theta @f$, //! and thus are dependent both on temperature and coverage. //! @{ //! Return the solution's molar enthalpy. Units: J/kmol /*! - * \f[ + * @f[ * \hat h(T,\theta) = \sum_k \theta_k \tilde{h}_k(T,\theta) - * \f] + * @f] */ virtual double enthalpy_mole() const; //! Return the solution's molar entropy. Units: J/kmol/K /*! - * \f[ + * @f[ * \hat s(T,\theta) = \sum_k \theta_k \tilde{s}_k(T,\theta) - * \f] + * @f] */ virtual double entropy_mole() const; //! Return the solution's molar heat capacity. Units: J/kmol/K /*! - * \f[ + * @f[ * \hat{c_p}(T,\theta) = \sum_k \theta_k \tilde{c_p}_k(T,\theta) - * \f] + * @f] */ virtual double cp_mole() const; //! @} diff --git a/include/cantera/thermo/DebyeHuckel.h b/include/cantera/thermo/DebyeHuckel.h index 110a0b9a19..05ade683d2 100644 --- a/include/cantera/thermo/DebyeHuckel.h +++ b/include/cantera/thermo/DebyeHuckel.h @@ -54,9 +54,9 @@ class PDSS_Water; * ## Specification of Species Standard State Properties * * The standard states are on the unit molality basis. Therefore, in the - * documentation below, the normal \f$ o \f$ superscript is replaced with the - * \f$ \triangle \f$ symbol. The reference state symbol is now - * \f$ \triangle, ref \f$. + * documentation below, the normal @f$ o @f$ superscript is replaced with the + * @f$ \triangle @f$ symbol. The reference state symbol is now + * @f$ \triangle, ref @f$. * * It is assumed that the reference state thermodynamics may be obtained by a * pointer to a populated species thermodynamic property manager class (see @@ -65,26 +65,26 @@ class PDSS_Water; * * For an incompressible, stoichiometric substance, the molar internal energy is * independent of pressure. Since the thermodynamic properties are specified by - * giving the standard-state enthalpy, the term \f$ P_0 \hat v\f$ is subtracted + * giving the standard-state enthalpy, the term @f$ P_0 \hat v @f$ is subtracted * from the specified molar enthalpy to compute the molar internal energy. The * entropy is assumed to be independent of the pressure. * * The enthalpy function is given by the following relation. * - * \f[ + * @f[ * h^\triangle_k(T,P) = h^{\triangle,ref}_k(T) * + \tilde v \left( P - P_{ref} \right) - * \f] + * @f] * * For an incompressible, stoichiometric substance, the molar internal energy is * independent of pressure. Since the thermodynamic properties are specified by - * giving the standard-state enthalpy, the term \f$ P_{ref} \tilde v\f$ is + * giving the standard-state enthalpy, the term @f$ P_{ref} \tilde v @f$ is * subtracted from the specified reference molar enthalpy to compute the molar * internal energy. * - * \f[ + * @f[ * u^\triangle_k(T,P) = h^{\triangle,ref}_k(T) - P_{ref} \tilde v - * \f] + * @f] * * The standard state heat capacity and entropy are independent of pressure. The * standard state Gibbs free energy is obtained from the enthalpy and entropy @@ -99,18 +99,18 @@ class PDSS_Water; * * ## Specification of Solution Thermodynamic Properties * - * Chemical potentials of the solutes, \f$ \mu_k \f$, and the solvent, \f$ \mu_o - * \f$, which are based on the molality form, have the following general format: + * Chemical potentials of the solutes, @f$ \mu_k @f$, and the solvent, @f$ \mu_o + * @f$, which are based on the molality form, have the following general format: * - * \f[ + * @f[ * \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} \frac{m_k}{m^\triangle}) - * \f] - * \f[ + * @f] + * @f[ * \mu_o = \mu^o_o(T,P) + RT ln(a_o) - * \f] + * @f] * - * where \f$ \gamma_k^{\triangle} \f$ is the molality based activity coefficient - * for species \f$k\f$. + * where @f$ \gamma_k^{\triangle} @f$ is the molality based activity coefficient + * for species @f$ k @f$. * * Individual activity coefficients of ions can not be independently measured. * Instead, only binary pairs forming electroneutral solutions can be measured. @@ -118,13 +118,13 @@ class PDSS_Water; * ### Ionic Strength * * Most of the parameterizations within the model use the ionic strength as a - * key variable. The ionic strength, \f$ I\f$ is defined as follows + * key variable. The ionic strength, @f$ I @f$ is defined as follows * - * \f[ + * @f[ * I = \frac{1}{2} \sum_k{m_k z_k^2} - * \f] + * @f] * - * \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge of + * @f$ m_k @f$ is the molality of the kth species. @f$ z_k @f$ is the charge of * the kth species. Note, the ionic strength is a defined units quantity. The * molality has defined units of gmol kg-1, and therefore the ionic strength has * units of sqrt( gmol kg-1). @@ -139,38 +139,38 @@ class PDSS_Water; * the ionic strength, then we will want to consider the associated weak acid as * in effect being fully dissociated, when we calculate an effective value for * the ionic strength. We will call this calculated value, the stoichiometric - * ionic strength, \f$ I_s \f$, putting a subscript s to denote it from the more - * straightforward calculation of \f$ I \f$. + * ionic strength, @f$ I_s @f$, putting a subscript s to denote it from the more + * straightforward calculation of @f$ I @f$. * - * \f[ + * @f[ * I_s = \frac{1}{2} \sum_k{m_k^s z_k^2} - * \f] + * @f] * - * Here, \f$ m_k^s \f$ is the value of the molalities calculated assuming that + * Here, @f$ m_k^s @f$ is the value of the molalities calculated assuming that * all weak acid-base pairs are in their fully dissociated states. This * calculation may be simplified by considering that the weakly associated acid * may be made up of two charged species, k1 and k2, each with their own * charges, obeying the following relationship: * - * \f[ + * @f[ * z_k = z_{k1} + z_{k2} - * \f] - * Then, we may only need to specify one charge value, say, \f$ z_{k1}\f$, the + * @f] + * Then, we may only need to specify one charge value, say, @f$ z_{k1} @f$, the * cation charge number, in order to get both numbers, since we have already - * specified \f$ z_k \f$ in the definition of original species. Then, the + * specified @f$ z_k @f$ in the definition of original species. Then, the * stoichiometric ionic strength may be calculated via the following formula. * - * \f[ + * @f[ * I_s = \frac{1}{2} \left(\sum_{k,ions}{m_k z_k^2}+ * \sum_{k,weak_assoc}(m_k z_{k1}^2 + m_k z_{k2}^2) \right) - * \f] + * @f] * * The specification of which species are weakly associated acids is made in YAML - * input files by specifying the corresponding charge \f$k1\f$ as the `weak-acid-charge` + * input files by specifying the corresponding charge @f$ k1 @f$ as the `weak-acid-charge` * parameter of the `Debye-Huckel` block in the corresponding species entry. * * Because we need the concept of a weakly associated acid in order to calculate - * \f$ I_s \f$ we need to catalog all species in the phase. This is done using + * @f$ I_s @f$ we need to catalog all species in the phase. This is done using * the following categories: * * - `cEST_solvent` Solvent species (neutral) @@ -208,20 +208,20 @@ class PDSS_Water; * DHFORM_DILUTE_LIMIT = 0 * * This form assumes a dilute limit to DH, and is mainly for informational purposes: - * \f[ + * @f[ * \ln(\gamma_k^\triangle) = - z_k^2 A_{Debye} \sqrt{I} - * \f] - * where \f$ I\f$ is the ionic strength - * \f[ + * @f] + * where @f$ I @f$ is the ionic strength + * @f[ * I = \frac{1}{2} \sum_k{m_k z_k^2} - * \f] + * @f] * - * The activity for the solvent water,\f$ a_o \f$, is not independent and must + * The activity for the solvent water,@f$ a_o @f$, is not independent and must * be determined from the Gibbs-Duhem relation. * - * \f[ + * @f[ * \ln(a_o) = \frac{X_o - 1.0}{X_o} + \frac{ 2 A_{Debye} \tilde{M}_o}{3} (I)^{3/2} - * \f] + * @f] * * ### Bdot Formulation * @@ -229,28 +229,28 @@ class PDSS_Water; * * This form assumes Bethke's format for the Debye Huckel activity coefficient: * - * \f[ + * @f[ * \ln(\gamma_k^\triangle) = -z_k^2 \frac{A_{Debye} \sqrt{I}}{ 1 + B_{Debye} a_k \sqrt{I}} * + \log(10) B^{dot}_k I - * \f] + * @f] * - * Note, this particular form where \f$ a_k \f$ can differ in multielectrolyte + * Note, this particular form where @f$ a_k @f$ can differ in multielectrolyte * solutions has problems with respect to a Gibbs-Duhem analysis. However, we * include it here because there is a lot of data fit to it. * - * The activity for the solvent water,\f$ a_o \f$, is not independent and must + * The activity for the solvent water,@f$ a_o @f$, is not independent and must * be determined from the Gibbs-Duhem relation. Here, we use: * - * \f[ + * @f[ * \ln(a_o) = \frac{X_o - 1.0}{X_o} * + \frac{ 2 A_{Debye} \tilde{M}_o}{3} (I)^{1/2} * \left[ \sum_k{\frac{1}{2} m_k z_k^2 \sigma( B_{Debye} a_k \sqrt{I} ) } \right] * - \frac{\log(10)}{2} \tilde{M}_o I \sum_k{ B^{dot}_k m_k} - * \f] + * @f] * where - * \f[ + * @f[ * \sigma (y) = \frac{3}{y^3} \left[ (1+y) - 2 \ln(1 + y) - \frac{1}{1+y} \right] - * \f] + * @f] * * Additionally, Helgeson's formulation for the water activity is offered as an * alternative. @@ -261,18 +261,18 @@ class PDSS_Water; * * This form assumes Bethke's format for the Debye-Huckel activity coefficient * - * \f[ + * @f[ * \ln(\gamma_k^\triangle) = -z_k^2 \frac{A_{Debye} \sqrt{I}}{ 1 + B_{Debye} a \sqrt{I}} * + \log(10) B^{dot}_k I - * \f] + * @f] * * The value of a is determined at the beginning of the calculation, and not changed. * - * \f[ + * @f[ * \ln(a_o) = \frac{X_o - 1.0}{X_o} * + \frac{ 2 A_{Debye} \tilde{M}_o}{3} (I)^{3/2} \sigma( B_{Debye} a \sqrt{I} ) * - \frac{\log(10)}{2} \tilde{M}_o I \sum_k{ B^{dot}_k m_k} - * \f] + * @f] * * ### Beta_IJ formulation * @@ -283,26 +283,26 @@ class PDSS_Water; * beginning of more complex treatments for stronger electrolytes, fom Pitzer * and from Harvey, Moller, and Weire. * - * \f[ + * @f[ * \ln(\gamma_k^\triangle) = -z_k^2 \frac{A_{Debye} \sqrt{I}}{ 1 + B_{Debye} a \sqrt{I}} * + 2 \sum_j \beta_{j,k} m_j - * \f] + * @f] * - * In the current treatment the binary interaction coefficients, \f$ - * \beta_{j,k}\f$, are independent of temperature and pressure. + * In the current treatment the binary interaction coefficients, @f$ + * \beta_{j,k} @f$, are independent of temperature and pressure. * - * \f[ + * @f[ * \ln(a_o) = \frac{X_o - 1.0}{X_o} * + \frac{ 2 A_{Debye} \tilde{M}_o}{3} (I)^{3/2} \sigma( B_{Debye} a \sqrt{I} ) * - \tilde{M}_o \sum_j \sum_k \beta_{j,k} m_j m_k - * \f] + * @f] * - * In this formulation the ionic radius, \f$ a \f$, is a constant, specified as part + * In this formulation the ionic radius, @f$ a @f$, is a constant, specified as part * of the species definition. * - * The \f$ \beta_{j,k} \f$ parameters are binary interaction parameters. There are in - * principle \f$ N (N-1) /2 \f$ different, symmetric interaction parameters, - * where \f$ N \f$ are the number of solute species in the mechanism. + * The @f$ \beta_{j,k} @f$ parameters are binary interaction parameters. There are in + * principle @f$ N (N-1) /2 @f$ different, symmetric interaction parameters, + * where @f$ N @f$ are the number of solute species in the mechanism. * * ### Pitzer Beta_IJ formulation * @@ -313,54 +313,54 @@ class PDSS_Water; * the formulations above in the dilute limit, where rigorous theory may be * applied. * - * \f[ + * @f[ * \ln(\gamma_k^\triangle) = -z_k^2 \frac{A_{Debye}}{3} \frac{\sqrt{I}}{ 1 + B_{Debye} a \sqrt{I}} * -2 z_k^2 \frac{A_{Debye}}{3} \frac{\ln(1 + B_{Debye} a \sqrt{I})}{ B_{Debye} a} * + 2 \sum_j \beta_{j,k} m_j - * \f] - * \f[ + * @f] + * @f[ * \ln(a_o) = \frac{X_o - 1.0}{X_o} * + \frac{ 2 A_{Debye} \tilde{M}_o}{3} \frac{(I)^{3/2} }{1 + B_{Debye} a \sqrt{I} } * - \tilde{M}_o \sum_j \sum_k \beta_{j,k} m_j m_k - * \f] + * @f] * * ### Specification of the Debye Huckel Constants * - * In the equations above, the formulas for \f$ A_{Debye} \f$ and \f$ - * B_{Debye} \f$ are needed. The DebyeHuckel object uses two methods for - * specifying these quantities. The default method is to assume that \f$ - * A_{Debye} \f$ is a constant, given in the initialization process, and stored + * In the equations above, the formulas for @f$ A_{Debye} @f$ and @f$ + * B_{Debye} @f$ are needed. The DebyeHuckel object uses two methods for + * specifying these quantities. The default method is to assume that @f$ + * A_{Debye} @f$ is a constant, given in the initialization process, and stored * in the member double, m_A_Debye. Optionally, a full water treatment may be - * employed that makes \f$ A_{Debye} \f$ a full function of *T* and *P*. + * employed that makes @f$ A_{Debye} @f$ a full function of *T* and *P*. * - * \f[ + * @f[ * A_{Debye} = \frac{F e B_{Debye}}{8 \pi \epsilon R T} {\left( C_o \tilde{M}_o \right)}^{1/2} - * \f] + * @f] * where - * \f[ + * @f[ * B_{Debye} = \frac{F} {{(\frac{\epsilon R T}{2})}^{1/2}} - * \f] + * @f] * Therefore: - * \f[ + * @f[ * A_{Debye} = \frac{1}{8 \pi} * {\left(\frac{2 N_a \rho_o}{1000}\right)}^{1/2} * {\left(\frac{N_a e^2}{\epsilon R T }\right)}^{3/2} - * \f] + * @f] * where - * - \f$ N_a \f$ is Avogadro's number - * - \f$ \rho_w \f$ is the density of water - * - \f$ e \f$ is the electronic charge - * - \f$ \epsilon = K \epsilon_o \f$ is the permittivity of water - * - \f$ K \f$ is the dielectric constant of water - * - \f$ \epsilon_o \f$ is the permittivity of free space - * - \f$ \rho_o \f$ is the density of the solvent in its standard state. + * - @f$ N_a @f$ is Avogadro's number + * - @f$ \rho_w @f$ is the density of water + * - @f$ e @f$ is the electronic charge + * - @f$ \epsilon = K \epsilon_o @f$ is the permittivity of water + * - @f$ K @f$ is the dielectric constant of water + * - @f$ \epsilon_o @f$ is the permittivity of free space + * - @f$ \rho_o @f$ is the density of the solvent in its standard state. * * Nominal value at 298 K and 1 atm = 1.172576 (kg/gmol)^(1/2) based on: - * - \f$ \epsilon / \epsilon_0 \f$ = 78.54 (water at 25C) + * - @f$ \epsilon / \epsilon_0 @f$ = 78.54 (water at 25C) * - T = 298.15 K * - B_Debye = 3.28640E9 (kg/gmol)^(1/2) / m * - * Currently, \f$ B_{Debye} \f$ is a constant in the model, specified either by + * Currently, @f$ B_{Debye} @f$ is a constant in the model, specified either by * a default water value, or through the input file. This may have to be looked * at, in the future. * @@ -376,40 +376,40 @@ class PDSS_Water; * * For example, a bulk-phase binary reaction between liquid species j and k, * producing a new liquid species l would have the following equation for its - * rate of progress variable, \f$ R^1 \f$, which has units of kmol m-3 s-1. + * rate of progress variable, @f$ R^1 @f$, which has units of kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 (C_o a_j) (C_o a_k) - * \f] + * @f] * where - * \f[ + * @f[ * C_j^a = C_o a_j \quad and \quad C_k^a = C_o a_k - * \f] + * @f] * - * \f$ C_j^a \f$ is the activity concentration of species j, and - * \f$ C_k^a \f$ is the activity concentration of species k. \f$ C_o \f$ - * is the concentration of water at 298 K and 1 atm. \f$ a_j \f$ is the activity + * @f$ C_j^a @f$ is the activity concentration of species j, and + * @f$ C_k^a @f$ is the activity concentration of species k. @f$ C_o @f$ + * is the concentration of water at 298 K and 1 atm. @f$ a_j @f$ is the activity * of species j at the current temperature and pressure and concentration of the - * liquid phase. \f$k^1 \f$ has units of m3 kmol-1 s-1. + * liquid phase. @f$ k^1 @f$ has units of m3 kmol-1 s-1. * * The reverse rate constant can then be obtained from the law of microscopic * reversibility and the equilibrium expression for the system. * - * \f[ + * @f[ * \frac{a_j a_k}{ a_l} = K^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) - * \f] + * @f] * - * \f$ K^{o,1} \f$ is the dimensionless form of the equilibrium constant. + * @f$ K^{o,1} @f$ is the dimensionless form of the equilibrium constant. * - * \f[ + * @f[ * R^{-1} = k^{-1} C_l^a = k^{-1} (C_o a_l) - * \f] + * @f] * where - * \f[ + * @f[ * k^{-1} = k^1 K^{o,1} C_o - * \f] + * @f] * - * \f$k^{-1} \f$ has units of s-1. + * @f$ k^{-1} @f$ has units of s-1. */ class DebyeHuckel : public MolalityVPSSTP { @@ -442,12 +442,12 @@ class DebyeHuckel : public MolalityVPSSTP /** * For an ideal, constant partial molar volume solution mixture with * pure species phases which exhibit zero volume expansivity: - * \f[ + * @f[ * \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) * - \hat R \sum_k X_k log(X_k) - * \f] + * @f] * The reference-state pure-species entropies - * \f$ \hat s^0_k(T,p_{ref}) \f$ are computed by the + * @f$ \hat s^0_k(T,p_{ref}) @f$ are computed by the * species thermodynamic * property manager. The pure species entropies are independent of * temperature since the volume expansivities are equal to zero. @@ -475,9 +475,9 @@ class DebyeHuckel : public MolalityVPSSTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T,P)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T,P) @f$ is the chemical potential at unit activity, //! which depends only on temperature and the pressure. Activity is assumed //! to be molality-based here. //! @{ @@ -486,7 +486,7 @@ class DebyeHuckel : public MolalityVPSSTP //! Return the standard concentration for the kth species /*! - * The standard concentration \f$ C^0_k \f$ used to normalize the activity + * The standard concentration @f$ C^0_k @f$ used to normalize the activity * (that is, generalized) concentration in kinetics calculations. * * For the time being, we will use the concentration of pure solvent for the @@ -532,9 +532,9 @@ class DebyeHuckel : public MolalityVPSSTP * This function returns a vector of chemical potentials of the species in * solution. * - * \f[ + * @f[ * \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} m_k) - * \f] + * @f] * * @param mu Output vector of species chemical * potentials. Length: m_kk. Units: J/kmol @@ -548,13 +548,13 @@ class DebyeHuckel : public MolalityVPSSTP * standard state enthalpies modified by the derivative of the * molality-based activity coefficient wrt temperature * - * \f[ + * @f[ * \bar h_k(T,P) = h^{\triangle}_k(T,P) - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT} - * \f] + * @f] * The solvent partial molar enthalpy is equal to - * \f[ + * @f[ * \bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o}{dT} - * \f] + * @f] * * The temperature dependence of the activity coefficients currently * only occurs through the temperature dependence of the Debye constant. @@ -569,22 +569,22 @@ class DebyeHuckel : public MolalityVPSSTP /** * Maxwell's equations provide an insight in how to calculate this * (p.215 Smith and Van Ness) - * \f[ + * @f[ * \frac{d\mu_i}{dT} = -\bar{s}_i - * \f] + * @f] * * For this phase, the partial molar entropies are equal to the SS species * entropies plus the ideal solution contribution: - * \f[ + * @f[ * \bar s_k(T,P) = \hat s^0_k(T) - R log(M0 * molality[k]) - * \f] - * \f[ + * @f] + * @f[ * \bar s_{solvent}(T,P) = \hat s^0_{solvent}(T) * - R ((xmolSolvent - 1.0) / xmolSolvent) - * \f] + * @f] * - * The reference-state pure-species entropies,\f$ \hat s^0_k(T) \f$, at the - * reference pressure, \f$ P_{ref} \f$, are computed by the species + * The reference-state pure-species entropies,@f$ \hat s^0_k(T) @f$, at the + * reference pressure, @f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -632,35 +632,35 @@ class DebyeHuckel : public MolalityVPSSTP * The default is to assume that it is constant, given in the * initialization process, and stored in the member double, m_A_Debye. * Optionally, a full water treatment may be employed that makes - * \f$ A_{Debye} \f$ a full function of T and P. + * @f$ A_{Debye} @f$ a full function of T and P. * - * \f[ + * @f[ * A_{Debye} = \frac{F e B_{Debye}}{8 \pi \epsilon R T} {\left( C_o \tilde{M}_o \right)}^{1/2} - * \f] + * @f] * where - * \f[ + * @f[ * B_{Debye} = \frac{F} {{(\frac{\epsilon R T}{2})}^{1/2}} - * \f] + * @f] * Therefore: - * \f[ + * @f[ * A_{Debye} = \frac{1}{8 \pi} * {\left(\frac{2 N_a \rho_o}{1000}\right)}^{1/2} * {\left(\frac{N_a e^2}{\epsilon R T }\right)}^{3/2} - * \f] + * @f] * * where * - Units = sqrt(kg/gmol) - * - \f$ N_a \f$ is Avogadro's number - * - \f$ \rho_w \f$ is the density of water - * - \f$ e \f$ is the electronic charge - * - \f$ \epsilon = K \epsilon_o \f$ is the permittivity of water - * - \f$ K \f$ is the dielectric constant of water, - * - \f$ \epsilon_o \f$ is the permittivity of free space. - * - \f$ \rho_o \f$ is the density of the solvent in its standard state. + * - @f$ N_a @f$ is Avogadro's number + * - @f$ \rho_w @f$ is the density of water + * - @f$ e @f$ is the electronic charge + * - @f$ \epsilon = K \epsilon_o @f$ is the permittivity of water + * - @f$ K @f$ is the dielectric constant of water, + * - @f$ \epsilon_o @f$ is the permittivity of free space. + * - @f$ \rho_o @f$ is the density of the solvent in its standard state. * * Nominal value at 298 K and 1 atm = 1.172576 (kg/gmol)^(1/2) * based on: - * - \f$ \epsilon / \epsilon_0 \f$ = 78.54 (water at 25C) + * - @f$ \epsilon / \epsilon_0 @f$ = 78.54 (water at 25C) * - T = 298.15 K * - B_Debye = 3.28640E9 (kg/gmol)^(1/2)/m * @@ -676,7 +676,7 @@ class DebyeHuckel : public MolalityVPSSTP //! respect to temperature. /*! * This is a function of temperature and pressure. See A_Debye_TP() for - * a definition of \f$ A_{Debye} \f$. + * a definition of @f$ A_{Debye} @f$. * * Units = sqrt(kg/gmol) K-1 * @@ -692,7 +692,7 @@ class DebyeHuckel : public MolalityVPSSTP //! respect to temperature as a function of temperature and pressure. /*! * This is a function of temperature and pressure. See A_Debye_TP() for - * a definition of \f$ A_{Debye} \f$. + * a definition of @f$ A_{Debye} @f$. * * Units = sqrt(kg/gmol) K-2 * @@ -708,7 +708,7 @@ class DebyeHuckel : public MolalityVPSSTP //! respect to pressure, as a function of temperature and pressure. /*! * This is a function of temperature and pressure. See A_Debye_TP() for - * a definition of \f$ A_{Debye} \f$. + * a definition of @f$ A_{Debye} @f$. * * Units = sqrt(kg/gmol) Pa-1 * diff --git a/include/cantera/thermo/GibbsExcessVPSSTP.h b/include/cantera/thermo/GibbsExcessVPSSTP.h index e319be94e6..00a656d360 100644 --- a/include/cantera/thermo/GibbsExcessVPSSTP.h +++ b/include/cantera/thermo/GibbsExcessVPSSTP.h @@ -43,15 +43,15 @@ namespace Cantera * All of the Excess Gibbs free energy formulations in this area employ * symmetrical formulations. * - * Chemical potentials of species k, \f$ \mu_o \f$, has the following general + * Chemical potentials of species k, @f$ \mu_o @f$, has the following general * format: * - * \f[ + * @f[ * \mu_k = \mu^o_k(T,P) + R T ln( \gamma_k X_k ) - * \f] + * @f] * - * where \f$ \gamma_k^{\triangle} \f$ is a molar based activity coefficient for - * species \f$k\f$. + * where @f$ \gamma_k^{\triangle} @f$ is a molar based activity coefficient for + * species @f$ k @f$. * * GibbsExcessVPSSTP contains an internal vector with the current mole fraction * vector. That's one of its primary usages. In order to keep the mole fraction @@ -100,12 +100,12 @@ class GibbsExcessVPSSTP : public VPStandardStateTP * * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the pure species molar volumes. We @@ -121,9 +121,9 @@ class GibbsExcessVPSSTP : public VPStandardStateTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T,P)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T,P) @f$ is the chemical potential at unit activity, //! which depends only on temperature and pressure. //! @{ @@ -131,10 +131,10 @@ class GibbsExcessVPSSTP : public VPStandardStateTP virtual void getActivityConcentrations(doublereal* c) const; /** - * The standard concentration \f$ C^0_k \f$ used to normalize the + * The standard concentration @f$ C^0_k @f$ used to normalize the * generalized concentration. In many cases, this quantity will be the same * for all species in a phase - for example, for an ideal gas - * \f$ C^0_k = P/\hat R T \f$. For this reason, this method returns a single + * @f$ C^0_k = P/\hat R T @f$. For this reason, this method returns a single * value, instead of an array. However, for phases in which the standard * concentration is species-specific (for example, surface species of different * sizes), this method may be called with an optional parameter indicating @@ -152,9 +152,9 @@ class GibbsExcessVPSSTP : public VPStandardStateTP //! class and classes that derive from it) at the current solution //! temperature, pressure, and solution concentration. /*! - * \f[ + * @f[ * a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle} - * \f] + * @f] * * This function must be implemented in derived classes. * diff --git a/include/cantera/thermo/HMWSoln.h b/include/cantera/thermo/HMWSoln.h index 2c2c87e5c1..989ac39bea 100644 --- a/include/cantera/thermo/HMWSoln.h +++ b/include/cantera/thermo/HMWSoln.h @@ -76,9 +76,9 @@ class WaterProps; * #Cantera::WaterPropsIAPWS. * * The standard states for solutes are on the unit molality basis. Therefore, in - * the documentation below, the normal \f$ o \f$ superscript is replaced with - * the \f$ \triangle \f$ symbol. The reference state symbol is now - * \f$ \triangle, ref \f$. + * the documentation below, the normal @f$ o @f$ superscript is replaced with + * the @f$ \triangle @f$ symbol. The reference state symbol is now + * @f$ \triangle, ref @f$. * * It is assumed that the reference state thermodynamics may be obtained by a * pointer to a populated species thermodynamic property manager class (see @@ -91,26 +91,26 @@ class WaterProps; * * For these incompressible, standard states, the molar internal energy is * independent of pressure. Since the thermodynamic properties are specified by - * giving the standard-state enthalpy, the term \f$ P_0 \hat v\f$ is subtracted + * giving the standard-state enthalpy, the term @f$ P_0 \hat v @f$ is subtracted * from the specified molar enthalpy to compute the molar internal energy. The * entropy is assumed to be independent of the pressure. * * The enthalpy function is given by the following relation. * - * \f[ + * @f[ * h^\triangle_k(T,P) = h^{\triangle,ref}_k(T) * + \tilde{v}_k \left( P - P_{ref} \right) - * \f] + * @f] * * For an incompressible, stoichiometric substance, the molar internal energy is * independent of pressure. Since the thermodynamic properties are specified by - * giving the standard-state enthalpy, the term \f$ P_{ref} \tilde v\f$ is + * giving the standard-state enthalpy, the term @f$ P_{ref} \tilde v @f$ is * subtracted from the specified reference molar enthalpy to compute the molar * internal energy. * - * \f[ + * @f[ * u^\triangle_k(T,P) = h^{\triangle,ref}_k(T) - P_{ref} \tilde{v}_k - * \f] + * @f] * * The solute standard state heat capacity and entropy are independent of * pressure. The solute standard state Gibbs free energy is obtained from the @@ -125,18 +125,18 @@ class WaterProps; * * ## Specification of Solution Thermodynamic Properties * - * Chemical potentials of the solutes, \f$ \mu_k \f$, and the solvent, \f$ \mu_o - * \f$, which are based on the molality form, have the following general format: + * Chemical potentials of the solutes, @f$ \mu_k @f$, and the solvent, @f$ \mu_o + * @f$, which are based on the molality form, have the following general format: * - * \f[ + * @f[ * \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} \frac{m_k}{m^\triangle}) - * \f] - * \f[ + * @f] + * @f[ * \mu_o = \mu^o_o(T,P) + RT ln(a_o) - * \f] + * @f] * - * where \f$ \gamma_k^{\triangle} \f$ is the molality based activity coefficient - * for species \f$k\f$. + * where @f$ \gamma_k^{\triangle} @f$ is the molality based activity coefficient + * for species @f$ k @f$. * * Individual activity coefficients of ions can not be independently measured. * Instead, only binary pairs forming electroneutral solutions can be measured. @@ -150,13 +150,13 @@ class WaterProps; * ### Ionic Strength * * Most of the parameterizations within the model use the ionic strength as a - * key variable. The ionic strength, \f$ I\f$ is defined as follows + * key variable. The ionic strength, @f$ I @f$ is defined as follows * - * \f[ + * @f[ * I = \frac{1}{2} \sum_k{m_k z_k^2} - * \f] + * @f] * - * \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge of + * @f$ m_k @f$ is the molality of the kth species. @f$ z_k @f$ is the charge of * the kth species. Note, the ionic strength is a defined units quantity. The * molality has defined units of gmol kg-1, and therefore the ionic strength has * units of sqrt(gmol/kg). @@ -164,19 +164,19 @@ class WaterProps; * ### Specification of the Excess Gibbs Free Energy * * Pitzer's formulation may best be represented as a specification of the excess - * Gibbs free energy, \f$ G^{ex} \f$, defined as the deviation of the total + * Gibbs free energy, @f$ G^{ex} @f$, defined as the deviation of the total * Gibbs free energy from that of an ideal molal solution. - * \f[ + * @f[ * G = G^{id} + G^{ex} - * \f] + * @f] * * The ideal molal solution contribution, not equal to an ideal solution * contribution and in fact containing a singularity at the zero solvent mole * fraction limit, is given below. - * \f[ + * @f[ * G^{id} = n_o \mu^o_o + \sum_{k\ne o} n_k \mu_k^{\triangle} * + \tilde{M}_o n_o ( RT (\sum{m_i(\ln(m_i)-1)})) - * \f] + * @f] * * From the excess Gibbs free energy formulation, the activity coefficient * expression and the osmotic coefficient expression for the solvent may be @@ -186,7 +186,7 @@ class WaterProps; * Pitzer employs the following general expression for the excess Gibbs free * energy * - * \f[ + * @f[ * \begin{array}{cclc} * \frac{G^{ex}}{\tilde{M}_o n_o RT} &= & * \left( \frac{4A_{Debye}I}{3b} \right) \ln(1 + b \sqrt{I}) @@ -200,18 +200,18 @@ class WaterProps; * + 2 \sum_{n < n'} \sum m_n m_{n'} \lambda_{n{n'}} * + \sum_n m^2_n \lambda_{nn} * \end{array} - * \f] + * @f] * * *a* is a subscript over all anions, *c* is a subscript extending over all * cations, and *i* is a subscript that extends over all anions and cations. * *n* is a subscript that extends only over neutral solute molecules. The * second line contains cross terms where cations affect cations and/or * cation/anion pairs, and anions affect anions or cation/anion pairs. Note part - * of the coefficients, \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$ stem from + * of the coefficients, @f$ \Phi_{c{c'}} @f$ and @f$ \Phi_{a{a'}} @f$ stem from * the theory of unsymmetrical mixing of electrolytes with different charges. * This theory depends on the total ionic strength of the solution, and - * therefore, \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$ will depend on - * *I*, the ionic strength. \f$ B_{ca}\f$ is a strong function of the + * therefore, @f$ \Phi_{c{c'}} @f$ and @f$ \Phi_{a{a'}} @f$ will depend on + * *I*, the ionic strength. @f$ B_{ca} @f$ is a strong function of the * total ionic strength, *I*, of the electrolyte. The rest of the coefficients * are assumed to be independent of the molalities or ionic strengths. However, * all coefficients are potentially functions of the temperature and pressure @@ -220,71 +220,71 @@ class WaterProps; * *A* is the Debye-Huckel constant. Its specification is described in its * own section below. * - * \f$ I\f$ is the ionic strength of the solution, and is given by: + * @f$ I @f$ is the ionic strength of the solution, and is given by: * - * \f[ + * @f[ * I = \frac{1}{2} \sum_k{m_k z_k^2} - * \f] + * @f] * * In contrast to several other Debye-Huckel implementations (see @ref - * DebyeHuckel), the parameter \f$ b\f$ in the above equation is a constant that + * DebyeHuckel), the parameter @f$ b @f$ in the above equation is a constant that * does not vary with respect to ion identity. This is an important * simplification as it avoids troubles with satisfaction of the Gibbs-Duhem * analysis. * - * The function \f$ Z \f$ is given by + * The function @f$ Z @f$ is given by * - * \f[ + * @f[ * Z = \sum_i m_i \left| z_i \right| - * \f] + * @f] * - * The value of \f$ B_{ca}\f$ is given by the following function + * The value of @f$ B_{ca} @f$ is given by the following function * - * \f[ + * @f[ * B_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} g(\alpha^{(1)}_{ca} \sqrt{I}) * + \beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I}) - * \f] + * @f] * * where * - * \f[ + * @f[ * g(x) = 2 \frac{(1 - (1 + x)\exp[-x])}{x^2} - * \f] + * @f] * - * The formulation for \f$ B_{ca}\f$ combined with the formulation of the Debye- + * The formulation for @f$ B_{ca} @f$ combined with the formulation of the Debye- * Huckel term in the eqn. for the excess Gibbs free energy stems essentially * from an empirical fit to the ionic strength dependent data based over a wide - * sampling of binary electrolyte systems. \f$ C_{ca} \f$, \f$ \lambda_{nc} \f$, - * \f$ \lambda_{na} \f$, \f$ \lambda_{nn} \f$, \f$ \Psi_{c{c'}a} \f$, \f$ - * \Psi_{a{a'}c} \f$ are experimentally derived coefficients that may have + * sampling of binary electrolyte systems. @f$ C_{ca} @f$, @f$ \lambda_{nc} @f$, + * @f$ \lambda_{na} @f$, @f$ \lambda_{nn} @f$, @f$ \Psi_{c{c'}a} @f$, @f$ + * \Psi_{a{a'}c} @f$ are experimentally derived coefficients that may have * pressure and/or temperature dependencies. * - * The \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$ formulations are slightly - * more complicated. \f$ b \f$ is a universal constant defined to be equal to - * \f$ 1.2\ kg^{1/2}\ gmol^{-1/2} \f$. The exponential coefficient \f$ - * \alpha^{(1)}_{ca} \f$ is usually fixed at \f$ \alpha^{(1)}_{ca} = 2.0\ - * kg^{1/2} gmol^{-1/2}\f$ except for 2-2 electrolytes, while other parameters - * were fit to experimental data. For 2-2 electrolytes, \f$ \alpha^{(1)}_{ca} = - * 1.4\ kg^{1/2}\ gmol^{-1/2}\f$ is used in combination with either \f$ - * \alpha^{(2)}_{ca} = 12\ kg^{1/2}\ gmol^{-1/2}\f$ or \f$ \alpha^{(2)}_{ca} = k - * A_\psi \f$, where *k* is a constant. For electrolytes other than 2-2 - * electrolytes the \f$ \beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I}) \f$ term + * The @f$ \Phi_{c{c'}} @f$ and @f$ \Phi_{a{a'}} @f$ formulations are slightly + * more complicated. @f$ b @f$ is a universal constant defined to be equal to + * @f$ 1.2\ kg^{1/2}\ gmol^{-1/2} @f$. The exponential coefficient @f$ + * \alpha^{(1)}_{ca} @f$ is usually fixed at @f$ \alpha^{(1)}_{ca} = 2.0\ + * kg^{1/2} gmol^{-1/2} @f$ except for 2-2 electrolytes, while other parameters + * were fit to experimental data. For 2-2 electrolytes, @f$ \alpha^{(1)}_{ca} = + * 1.4\ kg^{1/2}\ gmol^{-1/2} @f$ is used in combination with either @f$ + * \alpha^{(2)}_{ca} = 12\ kg^{1/2}\ gmol^{-1/2} @f$ or @f$ \alpha^{(2)}_{ca} = k + * A_\psi @f$, where *k* is a constant. For electrolytes other than 2-2 + * electrolytes the @f$ \beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I}) @f$ term * is not used in the fitting procedure; it is only used for divalent metal * solfates and other high-valence electrolytes which exhibit significant * association at low ionic strengths. * - * The \f$ \beta^{(0)}_{ca} \f$, \f$ \beta^{(1)}_{ca}\f$, \f$ \beta^{(2)}_{ca} - * \f$, and \f$ C_{ca} \f$ binary coefficients are referred to as ion- + * The @f$ \beta^{(0)}_{ca} @f$, @f$ \beta^{(1)}_{ca} @f$, @f$ \beta^{(2)}_{ca} + * @f$, and @f$ C_{ca} @f$ binary coefficients are referred to as ion- * interaction or Pitzer parameters. These Pitzer parameters may vary with * temperature and pressure but they do not depend on the ionic strength. Their * values and temperature derivatives of their values have been tabulated for a * range of electrolytes * - * The \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$ contributions, which + * The @f$ \Phi_{c{c'}} @f$ and @f$ \Phi_{a{a'}} @f$ contributions, which * capture cation-cation and anion-anion interactions, also have an ionic * strength dependence. * - * Ternary contributions \f$ \Psi_{c{c'}a} \f$ and \f$ \Psi_{a{a'}c} \f$ have + * Ternary contributions @f$ \Psi_{c{c'}a} @f$ and @f$ \Psi_{a{a'}c} @f$ have * been measured also for some systems. The success of the Pitzer method lies in * its ability to model nonlinear activity coefficients of complex * multicomponent systems with just binary and minor ternary contributions, @@ -296,9 +296,9 @@ class WaterProps; * the following derivative of the excess Gibbs Free Energy formulation * described above: * - * \f[ + * @f[ * \ln(\gamma_k^\triangle) = \frac{d\left( \frac{G^{ex}}{M_o n_o RT} \right)}{d(m_k)}\Bigg|_{n_i} - * \f] + * @f] * * In the formulas below the following conventions are used. The subscript *M* * refers to a particular cation. The subscript X refers to a particular anion, @@ -308,88 +308,88 @@ class WaterProps; * * The activity coefficient for a particular cation *M* is given by * - * \f[ + * @f[ * \ln(\gamma_M^\triangle) = -z_M^2(F) + \sum_a m_a \left( 2 B_{Ma} + Z C_{Ma} \right) * + z_M \left( \sum_a \sum_c m_a m_c C_{ca} \right) * + \sum_c m_c \left[ 2 \Phi_{Mc} + \sum_a m_a \Psi_{Mca} \right] * + \sum_{a < a'} \sum m_a m_{a'} \Psi_{Ma{a'}} * + 2 \sum_n m_n \lambda_{nM} - * \f] + * @f] * * The activity coefficient for a particular anion *X* is given by * - * \f[ + * @f[ * \ln(\gamma_X^\triangle) = -z_X^2(F) + \sum_a m_c \left( 2 B_{cX} + Z C_{cX} \right) * + \left|z_X \right| \left( \sum_a \sum_c m_a m_c C_{ca} \right) * + \sum_a m_a \left[ 2 \Phi_{Xa} + \sum_c m_c \Psi_{cXa} \right] * + \sum_{c < c'} \sum m_c m_{c'} \Psi_{c{c'}X} * + 2 \sum_n m_n \lambda_{nM} - * \f] - * where the function \f$ F \f$ is given by + * @f] + * where the function @f$ F @f$ is given by * - * \f[ + * @f[ * F = - A_{\phi} \left[ \frac{\sqrt{I}}{1 + b \sqrt{I}} * + \frac{2}{b} \ln{\left(1 + b\sqrt{I}\right)} \right] * + \sum_a \sum_c m_a m_c B'_{ca} * + \sum_{c < c'} \sum m_c m_{c'} \Phi'_{c{c'}} * + \sum_{a < a'} \sum m_a m_{a'} \Phi'_{a{a'}} - * \f] + * @f] * - * We have employed the definition of \f$ A_{\phi} \f$, also used by Pitzer + * We have employed the definition of @f$ A_{\phi} @f$, also used by Pitzer * which is equal to * - * \f[ + * @f[ * A_{\phi} = \frac{A_{Debye}}{3} - * \f] + * @f] * - * In the above formulas, \f$ \Phi'_{c{c'}} \f$ and \f$ \Phi'_{a{a'}} \f$ are the - * ionic strength derivatives of \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$, + * In the above formulas, @f$ \Phi'_{c{c'}} @f$ and @f$ \Phi'_{a{a'}} @f$ are the + * ionic strength derivatives of @f$ \Phi_{c{c'}} @f$ and @f$ \Phi_{a{a'}} @f$, * respectively. * - * The function \f$ B'_{MX} \f$ is defined as: + * The function @f$ B'_{MX} @f$ is defined as: * - * \f[ + * @f[ * B'_{MX} = \left( \frac{\beta^{(1)}_{MX} h(\alpha^{(1)}_{MX} \sqrt{I})}{I} \right) * \left( \frac{\beta^{(2)}_{MX} h(\alpha^{(2)}_{MX} \sqrt{I})}{I} \right) - * \f] + * @f] * - * where \f$ h(x) \f$ is defined as + * where @f$ h(x) @f$ is defined as * - * \f[ + * @f[ * h(x) = g'(x) \frac{x}{2} = * \frac{2\left(1 - \left(1 + x + \frac{x^2}{2} \right)\exp(-x) \right)}{x^2} - * \f] + * @f] * * The activity coefficient for neutral species *N* is given by * - * \f[ + * @f[ * \ln(\gamma_N^\triangle) = 2 \left( \sum_i m_i \lambda_{iN}\right) - * \f] + * @f] * * ### Activity of the Water Solvent * - * The activity for the solvent water,\f$ a_o \f$, is not independent and must + * The activity for the solvent water,@f$ a_o @f$, is not independent and must * be determined either from the Gibbs-Duhem relation or from taking the * appropriate derivative of the same excess Gibbs free energy function as was * used to formulate the solvent activity coefficients. Pitzer's description * follows the later approach to derive a formula for the osmotic coefficient, - * \f$ \phi \f$. + * @f$ \phi @f$. * - * \f[ + * @f[ * \phi - 1 = - \left( \frac{d\left(\frac{G^{ex}}{RT} \right)}{d(\tilde{M}_o n_o)} \right) * \frac{1}{\sum_{i \ne 0} m_i} - * \f] + * @f] * * The osmotic coefficient may be related to the water activity by the following relation: * - * \f[ + * @f[ * \phi = - \frac{1}{\tilde{M}_o \sum_{i \neq o} m_i} \ln(a_o) * = - \frac{n_o}{\sum_{i \neq o}n_i} \ln(a_o) - * \f] + * @f] * * The result is the following * - * \f[ + * @f[ * \begin{array}{ccclc} * \phi - 1 &= & * \frac{2}{\sum_{i \ne 0} m_i} @@ -405,28 +405,28 @@ class WaterProps; * + \frac{1}{2} \left( \sum_n m^2_n \lambda_{nn}\right) * \bigg] * \end{array} - * \f] + * @f] * * It can be shown that the expression * - * \f[ + * @f[ * B^{\phi}_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} \exp{(- \alpha^{(1)}_{ca} \sqrt{I})} * + \beta^{(2)}_{ca} \exp{(- \alpha^{(2)}_{ca} \sqrt{I} )} - * \f] + * @f] * - * is consistent with the expression \f$ B_{ca} \f$ in the \f$ G^{ex} \f$ - * expression after carrying out the derivative wrt \f$ m_M \f$. + * is consistent with the expression @f$ B_{ca} @f$ in the @f$ G^{ex} @f$ + * expression after carrying out the derivative wrt @f$ m_M @f$. * - * Also taking into account that \f$ {\Phi}_{c{c'}} \f$ and - * \f$ {\Phi}_{a{a'}} \f$ has an ionic strength dependence. + * Also taking into account that @f$ {\Phi}_{c{c'}} @f$ and + * @f$ {\Phi}_{a{a'}} @f$ has an ionic strength dependence. * - * \f[ + * @f[ * \Phi^{\phi}_{c{c'}} = {\Phi}_{c{c'}} + I \frac{d{\Phi}_{c{c'}}}{dI} - * \f] + * @f] * - * \f[ + * @f[ * \Phi^{\phi}_{a{a'}} = \Phi_{a{a'}} + I \frac{d\Phi_{a{a'}}}{dI} - * \f] + * @f] * * ### Temperature and Pressure Dependence of the Pitzer Parameters * @@ -445,30 +445,30 @@ class WaterProps; * form was used to fit the temperature dependence of the Pitzer Coefficients * for each cation - anion pair, M X. * - * \f[ + * @f[ * \beta^{(0)}_{MX} = q^{b0}_0 * + q^{b0}_1 \left( T - T_r \right) * + q^{b0}_2 \left( T^2 - T_r^2 \right) * + q^{b0}_3 \left( \frac{1}{T} - \frac{1}{T_r}\right) * + q^{b0}_4 \ln \left( \frac{T}{T_r} \right) - * \f] - * \f[ + * @f] + * @f[ * \beta^{(1)}_{MX} = q^{b1}_0 + q^{b1}_1 \left( T - T_r \right) * + q^{b1}_{2} \left( T^2 - T_r^2 \right) - * \f] - * \f[ + * @f] + * @f[ * C^{\phi}_{MX} = q^{Cphi}_0 * + q^{Cphi}_1 \left( T - T_r \right) * + q^{Cphi}_2 \left( T^2 - T_r^2 \right) * + q^{Cphi}_3 \left( \frac{1}{T} - \frac{1}{T_r}\right) * + q^{Cphi}_4 \ln \left( \frac{T}{T_r} \right) - * \f] + * @f] * * where * - * \f[ + * @f[ * C^{\phi}_{MX} = 2 {\left| z_M z_X \right|}^{1/2} C_{MX} - * \f] + * @f] * * In later papers, Pitzer has added additional temperature dependencies to all * of the other remaining second and third order virial coefficients. Some of @@ -485,90 +485,90 @@ class WaterProps; * and pressure * - PIZTER_TEMP_COMPLEX1 - string name "COMPLEX" or "COMPLEX1" * - Uses the full temperature dependence for the - * \f$\beta^{(0)}_{MX} \f$ (5 coeffs), - * the \f$\beta^{(1)}_{MX} \f$ (3 coeffs), - * and \f$ C^{\phi}_{MX} \f$ (5 coeffs) parameters described above. + * @f$ \beta^{(0)}_{MX} @f$ (5 coeffs), + * the @f$ \beta^{(1)}_{MX} @f$ (3 coeffs), + * and @f$ C^{\phi}_{MX} @f$ (5 coeffs) parameters described above. * - PITZER_TEMP_LINEAR - string name "LINEAR" * - Uses just the temperature dependence for the - * \f$\beta^{(0)}_{MX} \f$, the \f$\beta^{(1)}_{MX} \f$, - * and \f$ C^{\phi}_{MX} \f$ coefficients described above. + * @f$ \beta^{(0)}_{MX} @f$, the @f$ \beta^{(1)}_{MX} @f$, + * and @f$ C^{\phi}_{MX} @f$ coefficients described above. * There are 2 coefficients for each term. * * The specification of the binary interaction between a cation and an anion is - * given by the coefficients, \f$ B_{MX}\f$ and \f$ C_{MX}\f$ The specification - * of \f$ B_{MX}\f$ is a function of \f$\beta^{(0)}_{MX} \f$, - * \f$\beta^{(1)}_{MX} \f$, \f$\beta^{(2)}_{MX} \f$, \f$\alpha^{(1)}_{MX} \f$, - * and \f$\alpha^{(2)}_{MX} \f$. \f$ C_{MX}\f$ is calculated from - * \f$C^{\phi}_{MX} \f$ from the formula above. + * given by the coefficients, @f$ B_{MX} @f$ and @f$ C_{MX} @f$ The specification + * of @f$ B_{MX} @f$ is a function of @f$ \beta^{(0)}_{MX} @f$, + * @f$ \beta^{(1)}_{MX} @f$, @f$ \beta^{(2)}_{MX} @f$, @f$ \alpha^{(1)}_{MX} @f$, + * and @f$ \alpha^{(2)}_{MX} @f$. @f$ C_{MX} @f$ is calculated from + * @f$ C^{\phi}_{MX} @f$ from the formula above. * - * The parameters for \f$ \beta^{(0)}\f$ fit the following equation: + * The parameters for @f$ \beta^{(0)} @f$ fit the following equation: * - * \f[ + * @f[ * \beta^{(0)} = q_0^{{\beta}0} + q_1^{{\beta}0} \left( T - T_r \right) * + q_2^{{\beta}0} \left( T^2 - T_r^2 \right) * + q_3^{{\beta}0} \left( \frac{1}{T} - \frac{1}{T_r} \right) * + q_4^{{\beta}0} \ln \left( \frac{T}{T_r} \right) - * \f] + * @f] * * This same `COMPLEX1` temperature dependence given above is used for the * following parameters: - * \f$ \beta^{(0)}_{MX} \f$, \f$ \beta^{(1)}_{MX} \f$, - * \f$ \beta^{(2)}_{MX} \f$, \f$ \Theta_{cc'} \f$, \f$\Theta_{aa'} \f$, - * \f$ \Psi_{c{c'}a} \f$ and \f$ \Psi_{ca{a'}} \f$. + * @f$ \beta^{(0)}_{MX} @f$, @f$ \beta^{(1)}_{MX} @f$, + * @f$ \beta^{(2)}_{MX} @f$, @f$ \Theta_{cc'} @f$, @f$ \Theta_{aa'} @f$, + * @f$ \Psi_{c{c'}a} @f$ and @f$ \Psi_{ca{a'}} @f$. * * ### Like-Charged Binary Ion Parameters and the Mixing Parameters * - * The previous section contained the functions, \f$ \Phi_{c{c'}} \f$, - * \f$ \Phi_{a{a'}} \f$ and their derivatives wrt the ionic strength, \f$ - * \Phi'_{c{c'}} \f$ and \f$ \Phi'_{a{a'}} \f$. Part of these terms come from + * The previous section contained the functions, @f$ \Phi_{c{c'}} @f$, + * @f$ \Phi_{a{a'}} @f$ and their derivatives wrt the ionic strength, @f$ + * \Phi'_{c{c'}} @f$ and @f$ \Phi'_{a{a'}} @f$. Part of these terms come from * theory. * * Since like charged ions repel each other and are generally not near each * other, the virial coefficients for same-charged ions are small. However, * Pitzer doesn't ignore these in his formulation. Relatively larger and longer * range terms between like-charged ions exist however, which appear only for - * unsymmetrical mixing of same-sign charged ions with different charges. \f$ - * \Phi_{ij} \f$, where \f$ ij \f$ is either \f$ a{a'} \f$ or \f$ c{c'} \f$ is + * unsymmetrical mixing of same-sign charged ions with different charges. @f$ + * \Phi_{ij} @f$, where @f$ ij @f$ is either @f$ a{a'} @f$ or @f$ c{c'} @f$ is * given by * - * \f[ + * @f[ * {\Phi}_{ij} = \Theta_{ij} + \,^E \Theta_{ij}(I) - * \f] + * @f] * - * \f$ \Theta_{ij} \f$ is the small virial coefficient expansion term. Dependent + * @f$ \Theta_{ij} @f$ is the small virial coefficient expansion term. Dependent * in general on temperature and pressure, its ionic strength dependence is - * ignored in Pitzer's approach. \f$ \,^E\Theta_{ij}(I) \f$ accounts for the + * ignored in Pitzer's approach. @f$ \,^E\Theta_{ij}(I) @f$ accounts for the * electrostatic unsymmetrical mixing effects and is dependent only on the * charges of the ions i, j, the total ionic strength and on the dielectric * constant and density of the solvent. This seems to be a relatively well- * documented part of the theory. They theory below comes from Pitzer summation * (Pitzer) in the appendix. It's also mentioned in Bethke's book (Bethke), and - * the equations are summarized in Harvie & Weare (1980). Within the code, \f$ - * \,^E\Theta_{ij}(I) \f$ is evaluated according to the algorithm described in + * the equations are summarized in Harvie & Weare (1980). Within the code, @f$ + * \,^E\Theta_{ij}(I) @f$ is evaluated according to the algorithm described in * Appendix B [Pitzer] as * - * \f[ + * @f[ * \,^E\Theta_{ij}(I) = \left( \frac{z_i z_j}{4I} \right) * \left( J(x_{ij}) - \frac{1}{2} J(x_{ii}) * - \frac{1}{2} J(x_{jj}) \right) - * \f] + * @f] * - * where \f$ x_{ij} = 6 z_i z_j A_{\phi} \sqrt{I} \f$ and + * where @f$ x_{ij} = 6 z_i z_j A_{\phi} \sqrt{I} @f$ and * - * \f[ + * @f[ * J(x) = \frac{1}{x} \int_0^{\infty}{\left( 1 + q + * \frac{1}{2} q^2 - e^q \right) y^2 dy} - * \f] + * @f] * - * and \f$ q = - (\frac{x}{y}) e^{-y} \f$. \f$ J(x) \f$ is evaluated by + * and @f$ q = - (\frac{x}{y}) e^{-y} @f$. @f$ J(x) @f$ is evaluated by * numerical integration. * - * The \f$ \Theta_{ij} \f$ term is a constant value, specified for pair of cations + * The @f$ \Theta_{ij} @f$ term is a constant value, specified for pair of cations * or a pair of anions. * * ### Ternary Pitzer Parameters * - * The \f$ \Psi_{c{c'}a} \f$ and \f$ \Psi_{ca{a'}} \f$ terms represent ternary + * The @f$ \Psi_{c{c'}a} @f$ and @f$ \Psi_{ca{a'}} @f$ terms represent ternary * interactions between two cations and an anion and two anions and a cation, * respectively. In Pitzer's implementation these terms are usually small in * absolute size. @@ -576,7 +576,7 @@ class WaterProps; * ### Treatment of Neutral Species * * Binary virial-coefficient-like interactions between two neutral species may - * be specified in the \f$ \lambda_{mn} \f$ terms that appear in the formulas + * be specified in the @f$ \lambda_{mn} @f$ terms that appear in the formulas * above. Currently these interactions are independent of pressure and ionic strength. * Also, currently, the neutrality of the species are not checked. Therefore, this * interaction may involve charged species in the solution as well. @@ -587,44 +587,44 @@ class WaterProps; * * ### Specification of the Debye-Huckel Constant * - * In the equations above, the formula for \f$ A_{Debye} \f$ is needed. The + * In the equations above, the formula for @f$ A_{Debye} @f$ is needed. The * HMWSoln object uses two methods for specifying these quantities. The default - * method is to assume that \f$ A_{Debye} \f$ is a constant, given in the + * method is to assume that @f$ A_{Debye} @f$ is a constant, given in the * initialization process, and stored in the member double, m_A_Debye. * Optionally, a full water treatment may be employed that makes - * \f$ A_{Debye} \f$ a full function of *T* and *P* and creates nontrivial + * @f$ A_{Debye} @f$ a full function of *T* and *P* and creates nontrivial * entries for the excess heat capacity, enthalpy, and excess volumes of * solution. * - * \f[ + * @f[ * A_{Debye} = \frac{F e B_{Debye}}{8 \pi \epsilon R T} {\left( C_o \tilde{M}_o \right)}^{1/2} - * \f] + * @f] * where * - * \f[ + * @f[ * B_{Debye} = \frac{F} {{(\frac{\epsilon R T}{2})}^{1/2}} - * \f] + * @f] * Therefore: - * \f[ + * @f[ * A_{Debye} = \frac{1}{8 \pi} * {\left(\frac{2 N_a \rho_o}{1000}\right)}^{1/2} * {\left(\frac{N_a e^2}{\epsilon R T }\right)}^{3/2} - * \f] + * @f] * * Units = sqrt(kg/gmol) * * where - * - \f$ N_a \f$ is Avogadro's number - * - \f$ \rho_w \f$ is the density of water - * - \f$ e \f$ is the electronic charge - * - \f$ \epsilon = K \epsilon_o \f$ is the permittivity of water - * - \f$ K \f$ is the dielectric constant of water, - * - \f$ \epsilon_o \f$ is the permittivity of free space. - * - \f$ \rho_o \f$ is the density of the solvent in its standard state. + * - @f$ N_a @f$ is Avogadro's number + * - @f$ \rho_w @f$ is the density of water + * - @f$ e @f$ is the electronic charge + * - @f$ \epsilon = K \epsilon_o @f$ is the permittivity of water + * - @f$ K @f$ is the dielectric constant of water, + * - @f$ \epsilon_o @f$ is the permittivity of free space. + * - @f$ \rho_o @f$ is the density of the solvent in its standard state. * * Nominal value at 298 K and 1 atm = 1.172576 (kg/gmol)^(1/2) * based on: - * - \f$ \epsilon / \epsilon_0 \f$ = 78.54 (water at 25C) + * - @f$ \epsilon / \epsilon_0 @f$ = 78.54 (water at 25C) * - T = 298.15 K * - B_Debye = 3.28640E9 (kg/gmol)^(1/2) / m * @@ -635,55 +635,55 @@ class WaterProps; * molar enthalpies, entropies, and heat capacities are all non-trivial to * compute. The following formulas are used. * - * The partial molar enthalpy, \f$ \bar s_k(T,P) \f$: + * The partial molar enthalpy, @f$ \bar s_k(T,P) @f$: * - * \f[ + * @f[ * \bar h_k(T,P) = h^{\triangle}_k(T,P) * - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT} - * \f] + * @f] * The solvent partial molar enthalpy is equal to - * \f[ + * @f[ * \bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o)}{dT} * = h^{o}_o(T,P) * + R T^2 (\sum_{k \neq o} m_k) \tilde{M_o} (\frac{d \phi}{dT}) - * \f] + * @f] * - * The partial molar entropy, \f$ \bar s_k(T,P) \f$: + * The partial molar entropy, @f$ \bar s_k(T,P) @f$: * - * \f[ + * @f[ * \bar s_k(T,P) = s^{\triangle}_k(T,P) * - R \ln( \gamma^{\triangle}_k \frac{m_k}{m^{\triangle}})) * - R T \frac{d \ln(\gamma^{\triangle}_k) }{dT} - * \f] - * \f[ + * @f] + * @f[ * \bar s_o(T,P) = s^o_o(T,P) - R \ln(a_o) * - R T \frac{d \ln(a_o)}{dT} - * \f] + * @f] * - * The partial molar heat capacity, \f$ C_{p,k}(T,P)\f$: + * The partial molar heat capacity, @f$ C_{p,k}(T,P) @f$: * - * \f[ + * @f[ * \bar C_{p,k}(T,P) = C^{\triangle}_{p,k}(T,P) * - 2 R T \frac{d \ln( \gamma^{\triangle}_k)}{dT} * - R T^2 \frac{d^2 \ln(\gamma^{\triangle}_k) }{{dT}^2} - * \f] - * \f[ + * @f] + * @f[ * \bar C_{p,o}(T,P) = C^o_{p,o}(T,P) * - 2 R T \frac{d \ln(a_o)}{dT} * - R T^2 \frac{d^2 \ln(a_o)}{{dT}^2} - * \f] + * @f] * * The pressure dependence of the activity coefficients leads to non-zero terms * for the excess Volume of the solution. Therefore, the partial molar volumes * are functions of the pressure derivatives of the activity coefficients. - * \f[ + * @f[ * \bar V_k(T,P) = V^{\triangle}_k(T,P) * + R T \frac{d \ln(\gamma^{\triangle}_k) }{dP} - * \f] - * \f[ + * @f] + * @f[ * \bar V_o(T,P) = V^o_o(T,P) * + R T \frac{d \ln(a_o)}{dP} - * \f] + * @f] * * The majority of work for these functions take place in the internal routines * that calculate the first and second derivatives of the log of the activity @@ -707,70 +707,70 @@ class WaterProps; * * For example, a bulk-phase binary reaction between liquid solute species *j* * and *k*, producing a new liquid solute species *l* would have the following - * equation for its rate of progress variable, \f$ R^1 \f$, which has units of + * equation for its rate of progress variable, @f$ R^1 @f$, which has units of * kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 (C^o_o \tilde{M}_o a_j) (C^o_o \tilde{M}_o a_k) - * \f] + * @f] * * where * - * \f[ + * @f[ * C_j^a = C^o_o \tilde{M}_o a_j \quad and \quad C_k^a = C^o_o \tilde{M}_o a_k - * \f] + * @f] * - * \f$ C_j^a \f$ is the activity concentration of species *j*, and - * \f$ C_k^a \f$ is the activity concentration of species *k*. \f$ C^o_o \f$ is - * the concentration of water at 298 K and 1 atm. \f$ \tilde{M}_o \f$ has units + * @f$ C_j^a @f$ is the activity concentration of species *j*, and + * @f$ C_k^a @f$ is the activity concentration of species *k*. @f$ C^o_o @f$ is + * the concentration of water at 298 K and 1 atm. @f$ \tilde{M}_o @f$ has units * of kg solvent per gmol solvent and is equal to * - * \f[ + * @f[ * \tilde{M}_o = \frac{M_o}{1000} - * \f] + * @f] * - * \f$ a_j \f$ is the activity of species *j* at the current temperature and + * @f$ a_j @f$ is the activity of species *j* at the current temperature and * pressure and concentration of the liquid phase is given by the molality based * activity coefficient multiplied by the molality of the jth species. * - * \f[ + * @f[ * a_j = \gamma_j^\triangle m_j = \gamma_j^\triangle \frac{n_j}{\tilde{M}_o n_o} - * \f] + * @f] * - * \f$k^1 \f$ has units of m^3/kmol/s. + * @f$ k^1 @f$ has units of m^3/kmol/s. * * Therefore the generalized activity concentration of a solute species has the following form * - * \f[ + * @f[ * C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o} - * \f] + * @f] * * The generalized activity concentration of the solvent has the same units, but it's a simpler form * - * \f[ + * @f[ * C_o^a = C^o_o a_o - * \f] + * @f] * * The reverse rate constant can then be obtained from the law of microscopic reversibility * and the equilibrium expression for the system. * - * \f[ + * @f[ * \frac{a_j a_k}{ a_l} = K^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) - * \f] + * @f] * - * \f$ K^{o,1} \f$ is the dimensionless form of the equilibrium constant. + * @f$ K^{o,1} @f$ is the dimensionless form of the equilibrium constant. * - * \f[ + * @f[ * R^{-1} = k^{-1} C_l^a = k^{-1} (C_o \tilde{M}_o a_l) - * \f] + * @f] * * where * - * \f[ + * @f[ * k^{-1} = k^1 K^{o,1} C_o \tilde{M}_o - * \f] + * @f] * - * \f$ k^{-1} \f$ has units of 1/s. + * @f$ k^{-1} @f$ has units of 1/s. * * @ingroup thermoprops */ @@ -833,11 +833,11 @@ class HMWSoln : public MolalityVPSSTP * Molar entropy of the solution. Units: J/kmol/K. For an ideal, constant * partial molar volume solution mixture with pure species phases which * exhibit zero volume expansivity: - * \f[ + * @f[ * \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) * - \hat R \sum_k X_k log(X_k) - * \f] - * The reference-state pure-species entropies \f$ \hat s^0_k(T,p_{ref}) \f$ + * @f] + * The reference-state pure-species entropies @f$ \hat s^0_k(T,p_{ref}) @f$ * are computed by the species thermodynamic property manager. The pure * species entropies are independent of temperature since the volume * expansivities are equal to zero. @@ -878,12 +878,12 @@ class HMWSoln : public MolalityVPSSTP * * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the pure species molar volumes. We @@ -899,17 +899,17 @@ class HMWSoln : public MolalityVPSSTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T,P)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T,P) @f$ is the chemical potential at unit activity, //! which depends only on temperature and the pressure. Activity is assumed //! to be molality-based here. //! @{ //! This method returns an array of generalized activity concentrations /*! - * The generalized activity concentrations, \f$ C_k^a\f$, are defined such - * that \f$ a_k = C^a_k / C^0_k, \f$ where \f$ C^0_k \f$ is a standard + * The generalized activity concentrations, @f$ C_k^a @f$, are defined such + * that @f$ a_k = C^a_k / C^0_k, @f$ where @f$ C^0_k @f$ is a standard * concentration defined below. These generalized concentrations are used * by kinetics manager classes to compute the forward and reverse rates of * elementary reactions. @@ -917,16 +917,16 @@ class HMWSoln : public MolalityVPSSTP * The generalized activity concentration of a solute species has the * following form * - * \f[ + * @f[ * C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o} - * \f] + * @f] * * The generalized activity concentration of the solvent has the same units, * but it's a simpler form * - * \f[ + * @f[ * C_o^a = C^o_o a_o - * \f] + * @f] * * @param c Array of generalized concentrations. The * units are kmol m-3 for both the solvent and the solute species @@ -935,7 +935,7 @@ class HMWSoln : public MolalityVPSSTP //! Return the standard concentration for the kth species /*! - * The standard concentration \f$ C^0_k \f$ used to normalize the activity + * The standard concentration @f$ C^0_k @f$ used to normalize the activity * (that is, generalized) concentration for use * * We have set the standard concentration for all solute species in this @@ -944,9 +944,9 @@ class HMWSoln : public MolalityVPSSTP * solvent). The solvent standard concentration is just equal to its * standard state concentration. * - * \f[ + * @f[ * C_j^0 = C^o_o \tilde{M}_o \quad and C_o^0 = C^o_o - * \f] + * @f] * * The consequence of this is that the standard concentrations have unequal * units between the solvent and the solute. However, both the solvent and @@ -960,52 +960,52 @@ class HMWSoln : public MolalityVPSSTP * * For example, a bulk-phase binary reaction between liquid solute species * *j* and *k*, producing a new liquid solute species *l* would have the - * following equation for its rate of progress variable, \f$ R^1 \f$, which + * following equation for its rate of progress variable, @f$ R^1 @f$, which * has units of kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 (C^o_o \tilde{M}_o a_j) (C^o_o \tilde{M}_o a_k) - * \f] + * @f] * * where * - * \f[ + * @f[ * C_j^a = C^o_o \tilde{M}_o a_j \quad and \quad C_k^a = C^o_o \tilde{M}_o a_k - * \f] + * @f] * - * \f$ C_j^a \f$ is the activity concentration of species *j*, and - * \f$ C_k^a \f$ is the activity concentration of species *k*. \f$ C^o_o \f$ - * is the concentration of water at 298 K and 1 atm. \f$ \tilde{M}_o \f$ has + * @f$ C_j^a @f$ is the activity concentration of species *j*, and + * @f$ C_k^a @f$ is the activity concentration of species *k*. @f$ C^o_o @f$ + * is the concentration of water at 298 K and 1 atm. @f$ \tilde{M}_o @f$ has * units of kg solvent per gmol solvent and is equal to * - * \f[ + * @f[ * \tilde{M}_o = \frac{M_o}{1000} - * \f] + * @f] * - * \f$ a_j \f$ is + * @f$ a_j @f$ is * the activity of species *j* at the current temperature and pressure * and concentration of the liquid phase is given by the molality based * activity coefficient multiplied by the molality of the jth species. * - * \f[ + * @f[ * a_j = \gamma_j^\triangle m_j = \gamma_j^\triangle \frac{n_j}{\tilde{M}_o n_o} - * \f] + * @f] * - * \f$k^1 \f$ has units of m^3/kmol/s. + * @f$ k^1 @f$ has units of m^3/kmol/s. * * Therefore the generalized activity concentration of a solute species has * the following form * - * \f[ + * @f[ * C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o} - * \f] + * @f] * * The generalized activity concentration of the solvent has the same units, * but it's a simpler form * - * \f[ + * @f[ * C_o^a = C^o_o a_o - * \f] + * @f] * * @param k Optional parameter indicating the species. The default is to * assume this refers to species 0. @@ -1037,9 +1037,9 @@ class HMWSoln : public MolalityVPSSTP * This function returns a vector of chemical potentials of the * species in solution. * - * \f[ + * @f[ * \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} m_k) - * \f] + * @f] * * @param mu Output vector of species chemical * potentials. Length: m_kk. Units: J/kmol @@ -1053,16 +1053,16 @@ class HMWSoln : public MolalityVPSSTP * state enthalpies modified by the derivative of the molality-based * activity coefficient wrt temperature * - * \f[ + * @f[ * \bar h_k(T,P) = h^{\triangle}_k(T,P) * - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT} - * \f] + * @f] * The solvent partial molar enthalpy is equal to - * \f[ + * @f[ * \bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o)}{dT} * = h^{o}_o(T,P) * + R T^2 (\sum_{k \neq o} m_k) \tilde{M_o} (\frac{d \phi}{dT}) - * \f] + * @f] * * @param hbar Output vector of species partial molar enthalpies. * Length: m_kk. units are J/kmol. @@ -1081,15 +1081,15 @@ class HMWSoln : public MolalityVPSSTP * entropies plus the ideal solution contribution plus complicated functions * of the temperature derivative of the activity coefficients. * - * \f[ + * @f[ * \bar s_k(T,P) = s^{\triangle}_k(T,P) * - R \ln( \gamma^{\triangle}_k \frac{m_k}{m^{\triangle}})) * - R T \frac{d \ln(\gamma^{\triangle}_k) }{dT} - * \f] - * \f[ + * @f] + * @f[ * \bar s_o(T,P) = s^o_o(T,P) - R \ln(a_o) * - R T \frac{d \ln(a_o)}{dT} - * \f] + * @f] * * @param sbar Output vector of species partial molar entropies. * Length = m_kk. units are J/kmol/K. @@ -1102,14 +1102,14 @@ class HMWSoln : public MolalityVPSSTP * For this solution, the partial molar volumes are functions of the * pressure derivatives of the activity coefficients. * - * \f[ + * @f[ * \bar V_k(T,P) = V^{\triangle}_k(T,P) * + R T \frac{d \ln(\gamma^{\triangle}_k) }{dP} - * \f] - * \f[ + * @f] + * @f[ * \bar V_o(T,P) = V^o_o(T,P) * + R T \frac{d \ln(a_o)}{dP} - * \f] + * @f] * * @param vbar Output vector of species partial molar volumes. * Length = m_kk. units are m^3/kmol. @@ -1121,16 +1121,16 @@ class HMWSoln : public MolalityVPSSTP /*! * The following formulas are implemented within the code. * - * \f[ + * @f[ * \bar C_{p,k}(T,P) = C^{\triangle}_{p,k}(T,P) * - 2 R T \frac{d \ln( \gamma^{\triangle}_k)}{dT} * - R T^2 \frac{d^2 \ln(\gamma^{\triangle}_k) }{{dT}^2} - * \f] - * \f[ + * @f] + * @f[ * \bar C_{p,o}(T,P) = C^o_{p,o}(T,P) * - 2 R T \frac{d \ln(a_o)}{dT} * - R T^2 \frac{d^2 \ln(a_o)}{{dT}^2} - * \f] + * @f] * * @param cpbar Output vector of species partial molar heat capacities at * constant pressure. Length = m_kk. units are J/kmol/K. diff --git a/include/cantera/thermo/IdealGasPhase.h b/include/cantera/thermo/IdealGasPhase.h index c4e5ab724b..c47f58987c 100644 --- a/include/cantera/thermo/IdealGasPhase.h +++ b/include/cantera/thermo/IdealGasPhase.h @@ -53,48 +53,48 @@ namespace Cantera * * The standard state enthalpy is independent of pressure: * - * \f[ + * @f[ * h^o_k(T,P) = h^{ref}_k(T) - * \f] + * @f] * * The standard state constant-pressure heat capacity is independent of pressure: * - * \f[ + * @f[ * Cp^o_k(T,P) = Cp^{ref}_k(T) - * \f] + * @f] * * The standard state entropy depends in the following fashion on pressure: * - * \f[ + * @f[ * S^o_k(T,P) = S^{ref}_k(T) - R \ln(\frac{P}{P_{ref}}) - * \f] + * @f] * The standard state Gibbs free energy is obtained from the enthalpy and entropy * functions: * - * \f[ + * @f[ * \mu^o_k(T,P) = h^o_k(T,P) - S^o_k(T,P) T - * \f] + * @f] * - * \f[ + * @f[ * \mu^o_k(T,P) = \mu^{ref}_k(T) + R T \ln( \frac{P}{P_{ref}}) - * \f] + * @f] * * where - * \f[ + * @f[ * \mu^{ref}_k(T) = h^{ref}_k(T) - T S^{ref}_k(T) - * \f] + * @f] * * The standard state internal energy is obtained from the enthalpy function also * - * \f[ + * @f[ * u^o_k(T,P) = h^o_k(T) - R T - * \f] + * @f] * * The molar volume of a species is given by the ideal gas law * - * \f[ + * @f[ * V^o_k(T,P) = \frac{R T}{P} - * \f] + * @f] * * where R is the molar gas constant. For a complete list of physical constants * used within %Cantera, see @ref physConstants . @@ -102,142 +102,142 @@ namespace Cantera * ## Specification of Solution Thermodynamic Properties * * The activity of a species defined in the phase is given by the ideal gas law: - * \f[ + * @f[ * a_k = X_k - * \f] - * where \f$ X_k \f$ is the mole fraction of species *k*. The chemical potential + * @f] + * where @f$ X_k @f$ is the mole fraction of species *k*. The chemical potential * for species *k* is equal to * - * \f[ + * @f[ * \mu_k(T,P) = \mu^o_k(T, P) + R T \log(X_k) - * \f] + * @f] * * In terms of the reference state, the above can be rewritten * - * \f[ + * @f[ * \mu_k(T,P) = \mu^{ref}_k(T, P) + R T \log(\frac{P X_k}{P_{ref}}) - * \f] + * @f] * * The partial molar entropy for species *k* is given by the following relation, * - * \f[ + * @f[ * \tilde{s}_k(T,P) = s^o_k(T,P) - R \log(X_k) = s^{ref}_k(T) - R \log(\frac{P X_k}{P_{ref}}) - * \f] + * @f] * * The partial molar enthalpy for species *k* is * - * \f[ + * @f[ * \tilde{h}_k(T,P) = h^o_k(T,P) = h^{ref}_k(T) - * \f] + * @f] * * The partial molar Internal Energy for species *k* is * - * \f[ + * @f[ * \tilde{u}_k(T,P) = u^o_k(T,P) = u^{ref}_k(T) - * \f] + * @f] * * The partial molar Heat Capacity for species *k* is * - * \f[ + * @f[ * \tilde{Cp}_k(T,P) = Cp^o_k(T,P) = Cp^{ref}_k(T) - * \f] + * @f] * * ## Application within Kinetics Managers * - * \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k / C^s_k, \f$ where \f$ - * C^s_k \f$ is a standard concentration defined below and \f$ a_k \f$ are + * @f$ C^a_k @f$ are defined such that @f$ a_k = C^a_k / C^s_k, @f$ where @f$ + * C^s_k @f$ is a standard concentration defined below and @f$ a_k @f$ are * activities used in the thermodynamic functions. These activity (or * generalized) concentrations are used by kinetics manager classes to compute * the forward and reverse rates of elementary reactions. The activity - * concentration,\f$ C^a_k \f$,is given by the following expression. + * concentration,@f$ C^a_k @f$,is given by the following expression. * - * \f[ + * @f[ * C^a_k = C^s_k X_k = \frac{P}{R T} X_k - * \f] + * @f] * * The standard concentration for species *k* is independent of *k* and equal to * - * \f[ + * @f[ * C^s_k = C^s = \frac{P}{R T} - * \f] + * @f] * * For example, a bulk-phase binary gas reaction between species j and k, * producing a new gas species l would have the following equation for its rate - * of progress variable, \f$ R^1 \f$, which has units of kmol m-3 s-1. + * of progress variable, @f$ R^1 @f$, which has units of kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k) - * \f] + * @f] * where - * \f[ + * @f[ * C_j^a = C^s a_j \quad \mbox{and} \quad C_k^a = C^s a_k - * \f] + * @f] * - * \f$ C_j^a \f$ is the activity concentration of species j, and - * \f$ C_k^a \f$ is the activity concentration of species k. \f$ C^s \f$ is the - * standard concentration. \f$ a_j \f$ is the activity of species j which is + * @f$ C_j^a @f$ is the activity concentration of species j, and + * @f$ C_k^a @f$ is the activity concentration of species k. @f$ C^s @f$ is the + * standard concentration. @f$ a_j @f$ is the activity of species j which is * equal to the mole fraction of j. * * The reverse rate constant can then be obtained from the law of microscopic * reversibility and the equilibrium expression for the system. * - * \f[ + * @f[ * \frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) - * \f] + * @f] * - * \f$ K_a^{o,1} \f$ is the dimensionless form of the equilibrium constant, - * associated with the pressure dependent standard states \f$ \mu^o_l(T,P) \f$ - * and their associated activities, \f$ a_l \f$, repeated here: + * @f$ K_a^{o,1} @f$ is the dimensionless form of the equilibrium constant, + * associated with the pressure dependent standard states @f$ \mu^o_l(T,P) @f$ + * and their associated activities, @f$ a_l @f$, repeated here: * - * \f[ + * @f[ * \mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l) - * \f] + * @f] * * We can switch over to expressing the equilibrium constant in terms of the * reference state chemical potentials * - * \f[ + * @f[ * K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P} - * \f] + * @f] * - * The concentration equilibrium constant, \f$ K_c \f$, may be obtained by + * The concentration equilibrium constant, @f$ K_c @f$, may be obtained by * changing over to activity concentrations. When this is done: * - * \f[ + * @f[ * \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = * \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT} - * \f] + * @f] * * %Kinetics managers will calculate the concentration equilibrium constant, - * \f$ K_c \f$, using the second and third part of the above expression as a + * @f$ K_c @f$, using the second and third part of the above expression as a * definition for the concentration equilibrium constant. * * For completeness, the pressure equilibrium constant may be obtained as well * - * \f[ + * @f[ * \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = * \exp\left(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} \right) - * \f] + * @f] * - * \f$ K_p \f$ is the simplest form of the equilibrium constant for ideal gases. + * @f$ K_p @f$ is the simplest form of the equilibrium constant for ideal gases. * However, it isn't necessarily the simplest form of the equilibrium constant - * for other types of phases; \f$ K_c \f$ is used instead because it is + * for other types of phases; @f$ K_c @f$ is used instead because it is * completely general. * * The reverse rate of progress may be written down as - * \f[ + * @f[ * R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l) - * \f] + * @f] * * where we can use the concept of microscopic reversibility to write the * reverse rate constant in terms of the forward rate constant and the - * concentration equilibrium constant, \f$ K_c \f$. + * concentration equilibrium constant, @f$ K_c @f$. * - * \f[ + * @f[ * k^{-1} = k^1 K^1_c - * \f] + * @f] * - * \f$k^{-1} \f$ has units of s-1. + * @f$ k^{-1} @f$ has units of s-1. * * ## YAML Example * @@ -283,11 +283,11 @@ class IdealGasPhase: public ThermoPhase //! Return the Molar enthalpy. Units: J/kmol. /*! * For an ideal gas mixture, - * \f[ + * @f[ * \hat h(T) = \sum_k X_k \hat h^0_k(T), - * \f] + * @f] * and is a function only of temperature. The standard-state pure-species - * enthalpies \f$ \hat h^0_k(T) \f$ are computed by the species + * enthalpies @f$ \hat h^0_k(T) @f$ are computed by the species * thermodynamic property manager. * * \see MultiSpeciesThermo @@ -299,10 +299,10 @@ class IdealGasPhase: public ThermoPhase /** * Molar entropy. Units: J/kmol/K. * For an ideal gas mixture, - * \f[ + * @f[ * \hat s(T, P) = \sum_k X_k \hat s^0_k(T) - \hat R \log (P/P^0). - * \f] - * The reference-state pure-species entropies \f$ \hat s^0_k(T) \f$ are + * @f] + * The reference-state pure-species entropies @f$ \hat s^0_k(T) @f$ are * computed by the species thermodynamic property manager. * @see MultiSpeciesThermo */ @@ -311,10 +311,10 @@ class IdealGasPhase: public ThermoPhase /** * Molar heat capacity at constant pressure. Units: J/kmol/K. * For an ideal gas mixture, - * \f[ + * @f[ * \hat c_p(t) = \sum_k \hat c^0_{p,k}(T). - * \f] - * The reference-state pure-species heat capacities \f$ \hat c^0_{p,k}(T) \f$ + * @f] + * The reference-state pure-species heat capacities @f$ \hat c^0_{p,k}(T) @f$ * are computed by the species thermodynamic property manager. * @see MultiSpeciesThermo */ @@ -323,7 +323,7 @@ class IdealGasPhase: public ThermoPhase /** * Molar heat capacity at constant volume. Units: J/kmol/K. * For an ideal gas mixture, - * \f[ \hat c_v = \hat c_p - \hat R. \f] + * @f[ \hat c_v = \hat c_p - \hat R. @f] */ virtual doublereal cv_mole() const; @@ -334,7 +334,7 @@ class IdealGasPhase: public ThermoPhase /** * Pressure. Units: Pa. * For an ideal gas mixture, - * \f[ P = n \hat R T. \f] + * @f[ P = n \hat R T. @f] */ virtual doublereal pressure() const { return GasConstant * molarDensity() * temperature(); @@ -344,9 +344,9 @@ class IdealGasPhase: public ThermoPhase /*! * Units: Pa. * This method is implemented by setting the mass density to - * \f[ + * @f[ * \rho = \frac{P \overline W}{\hat R T }. - * \f] + * @f] * * @param p Pressure (Pa) */ @@ -359,9 +359,9 @@ class IdealGasPhase: public ThermoPhase * Units: kg/m^3, Pa. * This method is implemented by setting the density to the input value and * setting the temperature to - * \f[ + * @f[ * T = \frac{P \overline W}{\hat R \rho}. - * \f] + * @f] * * @param rho Density (kg/m^3) * @param p Pressure (Pa) @@ -380,9 +380,9 @@ class IdealGasPhase: public ThermoPhase //! Returns the isothermal compressibility. Units: 1/Pa. /** * The isothermal compressibility is defined as - * \f[ + * @f[ * \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T - * \f] + * @f] * For ideal gases it's equal to the inverse of the pressure */ virtual doublereal isothermalCompressibility() const { @@ -392,9 +392,9 @@ class IdealGasPhase: public ThermoPhase //! Return the volumetric thermal expansion coefficient. Units: 1/K. /*! * The thermal expansion coefficient is defined as - * \f[ + * @f[ * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P - * \f] + * @f] * For ideal gases, it's equal to the inverse of the temperature. */ virtual doublereal thermalExpansionCoeff() const { @@ -406,24 +406,24 @@ class IdealGasPhase: public ThermoPhase //! @} //! @name Chemical Potentials and Activities //! - //! The activity \f$a_k\f$ of a species in solution is + //! The activity @f$ a_k @f$ of a species in solution is //! related to the chemical potential by - //! \f[ + //! @f[ //! \mu_k(T,P,X_k) = \mu_k^0(T,P) //! + \hat R T \log a_k. - //! \f] - //! The quantity \f$\mu_k^0(T,P)\f$ is the standard state chemical potential + //! @f] + //! The quantity @f$ \mu_k^0(T,P) @f$ is the standard state chemical potential //! at unit activity. It may depend on the pressure and the temperature. //! However, it may not depend on the mole fractions of the species in the //! solution. //! - //! The activities are related to the generalized concentrations, \f$\tilde - //! C_k\f$, and standard concentrations, \f$C^0_k\f$, by the following + //! The activities are related to the generalized concentrations, @f$ \tilde + //! C_k @f$, and standard concentrations, @f$ C^0_k @f$, by the following //! formula: //! - //! \f[ + //! @f[ //! a_k = \frac{\tilde C_k}{C^0_k} - //! \f] + //! @f] //! The generalized concentrations are used in the kinetics classes to //! describe the rates of progress of reactions involving the species. Their //! formulation depends upon the specification of the rate constants for @@ -445,14 +445,14 @@ class IdealGasPhase: public ThermoPhase getConcentrations(c); } - //! Returns the standard concentration \f$ C^0_k \f$, which is used to + //! Returns the standard concentration @f$ C^0_k @f$, which is used to //! normalize the generalized concentration. /*! * This is defined as the concentration by which the generalized * concentration is normalized to produce the activity. In many cases, this * quantity will be the same for all species in a phase. Since the activity * for an ideal gas mixture is simply the mole fraction, for an ideal gas - * \f$ C^0_k = P/\hat R T \f$. + * @f$ C^0_k = P/\hat R T @f$. * * @param k Optional parameter indicating the species. The default * is to assume this refers to species 0. diff --git a/include/cantera/thermo/IdealMolalSoln.h b/include/cantera/thermo/IdealMolalSoln.h index 06b0bea87a..a57ceb9dae 100644 --- a/include/cantera/thermo/IdealMolalSoln.h +++ b/include/cantera/thermo/IdealMolalSoln.h @@ -50,8 +50,8 @@ namespace Cantera * The standard concentrations can have three different forms. * See setStandardConcentrationModel(). * - * \f$ V^0_0 \f$ is the solvent standard molar volume. \f$ m^{\Delta} \f$ is a - * constant equal to a molality of \f$ 1.0 \quad\mbox{gm kmol}^{-1} \f$. + * @f$ V^0_0 @f$ is the solvent standard molar volume. @f$ m^{\Delta} @f$ is a + * constant equal to a molality of @f$ 1.0 \quad\mbox{gm kmol}^{-1} @f$. * * The current default is to have mformGC = 2. * @@ -94,11 +94,11 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Returns the amount of enthalpy per mole of solution. For an ideal molal * solution, - * \f[ + * @f[ * \bar{h}(T, P, X_k) = \sum_k X_k \bar{h}_k(T) - * \f] + * @f] * The formula is written in terms of the partial molar enthalpies. - * \f$ \bar{h}_k(T, p, m_k) \f$. + * @f$ \bar{h}_k(T, p, m_k) @f$. * See the partial molar enthalpy function, getPartialMolarEnthalpies(), * for details. * @@ -110,11 +110,11 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Returns the amount of internal energy per mole of solution. For an ideal * molal solution, - * \f[ + * @f[ * \bar{u}(T, P, X_k) = \sum_k X_k \bar{u}_k(T) - * \f] + * @f] * The formula is written in terms of the partial molar internal energy. - * \f$ \bar{u}_k(T, p, m_k) \f$. + * @f$ \bar{u}_k(T, p, m_k) @f$. */ virtual doublereal intEnergy_mole() const; @@ -122,11 +122,11 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Returns the amount of entropy per mole of solution. For an ideal molal * solution, - * \f[ + * @f[ * \bar{s}(T, P, X_k) = \sum_k X_k \bar{s}_k(T) - * \f] + * @f] * The formula is written in terms of the partial molar entropies. - * \f$ \bar{s}_k(T, p, m_k) \f$. + * @f$ \bar{s}_k(T, p, m_k) @f$. * See the partial molar entropies function, getPartialMolarEntropies(), * for details. * @@ -138,9 +138,9 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Returns the Gibbs free energy of the solution per mole of the solution. * - * \f[ + * @f[ * \bar{g}(T, P, X_k) = \sum_k X_k \mu_k(T) - * \f] + * @f] * * Units: J/kmol */ @@ -148,9 +148,9 @@ class IdealMolalSoln : public MolalityVPSSTP //! Molar heat capacity of the solution at constant pressure. Units: J/kmol/K. /*! - * \f[ + * @f[ * \bar{c}_p(T, P, X_k) = \sum_k X_k \bar{c}_{p,k}(T) - * \f] + * @f] * * Units: J/kmol/K */ @@ -173,12 +173,12 @@ class IdealMolalSoln : public MolalityVPSSTP * * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the pure species molar volumes. We @@ -191,9 +191,9 @@ class IdealMolalSoln : public MolalityVPSSTP //! The isothermal compressibility. Units: 1/Pa. /*! * The isothermal compressibility is defined as - * \f[ + * @f[ * \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T - * \f] + * @f] * * It's equal to zero for this model, since the molar volume doesn't change * with pressure or temperature. @@ -204,9 +204,9 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * The thermal expansion coefficient is defined as * - * \f[ + * @f[ * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P - * \f] + * @f] * * It's equal to zero for this model, since the molar volume doesn't change * with pressure or temperature. @@ -216,9 +216,9 @@ class IdealMolalSoln : public MolalityVPSSTP //! @} //! @name Activities and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T) @f$ is the chemical potential at unit activity, //! which depends only on temperature and the pressure. //! @{ @@ -257,18 +257,18 @@ class IdealMolalSoln : public MolalityVPSSTP * This function returns a vector of chemical potentials of the species in * solution. * - * \f[ + * @f[ * \mu_k = \mu^{o}_k(T,P) + R T \ln(\frac{m_k}{m^\Delta}) - * \f] - * \f[ + * @f] + * @f[ * \mu_w = \mu^{o}_w(T,P) + * R T ((X_w - 1.0) / X_w) - * \f] + * @f] * - * \f$ w \f$ refers to the solvent species. - * \f$ X_w \f$ is the mole fraction of the solvent. - * \f$ m_k \f$ is the molality of the kth solute. - * \f$ m^\Delta \f$ is 1 gmol solute per kg solvent. + * @f$ w @f$ refers to the solvent species. + * @f$ X_w @f$ is the mole fraction of the solvent. + * @f$ m_k @f$ is the molality of the kth solute. + * @f$ m^\Delta @f$ is 1 gmol solute per kg solvent. * * Units: J/kmol. * @@ -281,11 +281,11 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Units (J/kmol). For this phase, the partial molar enthalpies are equal to * the species standard state enthalpies. - * \f[ + * @f[ * \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k - * \f] - * The reference-state pure-species enthalpies, \f$ \hat h^{ref}_k(T) \f$, - * at the reference pressure,\f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species enthalpies, @f$ \hat h^{ref}_k(T) @f$, + * at the reference pressure,@f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -301,9 +301,9 @@ class IdealMolalSoln : public MolalityVPSSTP * Units (J/kmol). For this phase, the partial molar internal energies are equal to * the species standard state internal energies (which are equal to the reference * state internal energies) - * \f[ + * @f[ * \bar u_k(T,P) = \hat u^{ref}_k(T) - * \f] + * @f] * @param hbar Output vector of partial molar internal energies, length #m_kk */ virtual void getPartialMolarIntEnergies(doublereal* hbar) const; @@ -313,22 +313,22 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Maxwell's equations provide an insight in how to calculate this * (p.215 Smith and Van Ness) - * \f[ + * @f[ * \frac{d(\mu_k)}{dT} = -\bar{s}_i - * \f] + * @f] * For this phase, the partial molar entropies are equal to the standard * state species entropies plus the ideal molal solution contribution. * - * \f[ + * @f[ * \bar{s}_k(T,P) = s^0_k(T) - R \ln( \frac{m_k}{m^{\triangle}} ) - * \f] - * \f[ + * @f] + * @f[ * \bar{s}_w(T,P) = s^0_w(T) - R ((X_w - 1.0) / X_w) - * \f] + * @f] * - * The subscript, w, refers to the solvent species. \f$ X_w \f$ is the mole - * fraction of solvent. The reference-state pure-species entropies,\f$ - * s^0_k(T) \f$, at the reference pressure, \f$ P_{ref} \f$, are computed by + * The subscript, w, refers to the solvent species. @f$ X_w @f$ is the mole + * fraction of solvent. The reference-state pure-species entropies,@f$ + * s^0_k(T) @f$, at the reference pressure, @f$ P_{ref} @f$, are computed by * the species thermodynamic property manager. They are polynomial functions * of temperature. * @see MultiSpeciesThermo @@ -353,9 +353,9 @@ class IdealMolalSoln : public MolalityVPSSTP * The kth partial molar heat capacity is equal to the temperature * derivative of the partial molar enthalpy of the kth species in the * solution at constant P and composition (p. 220 Smith and Van Ness). - * \f[ + * @f[ * \bar{Cp}_k(T,P) = {Cp}^0_k(T) - * \f] + * @f] * * For this solution, this is equal to the reference state heat capacities. * @@ -383,9 +383,9 @@ class IdealMolalSoln : public MolalityVPSSTP * * | model | ActivityConc | StandardConc | * | -------------------- | -------------------------------- | ------------------ | - * | unity | \f$ {m_k}/ { m^{\Delta}}\f$ | \f$ 1.0 \f$ | - * | species-molar-volume | \f$ m_k / (m^{\Delta} V_k)\f$ | \f$ 1.0 / V_k \f$ | - * | solvent-molar-volume | \f$ m_k / (m^{\Delta} V^0_0)\f$ | \f$ 1.0 / V^0_0\f$ | + * | unity | @f$ {m_k}/ { m^{\Delta}} @f$ | @f$ 1.0 @f$ | + * | species-molar-volume | @f$ m_k / (m^{\Delta} V_k) @f$ | @f$ 1.0 / V_k @f$ | + * | solvent-molar-volume | @f$ m_k / (m^{\Delta} V^0_0) @f$ | @f$ 1.0 / V^0_0 @f$ | */ void setStandardConcentrationModel(const std::string& model); @@ -394,7 +394,7 @@ class IdealMolalSoln : public MolalityVPSSTP //! Report the molar volume of species k /*! - * units - \f$ m^3 kmol^{-1} \f$ + * units - @f$ m^3 kmol^{-1} @f$ * * @param k Species index. */ @@ -402,14 +402,14 @@ class IdealMolalSoln : public MolalityVPSSTP /*! * Fill in a return vector containing the species molar volumes - * units - \f$ m^3 kmol^{-1} \f$ + * units - @f$ m^3 kmol^{-1} @f$ * * @param smv Output vector of species molar volumes. */ void getSpeciesMolarVolumes(double* smv) const; protected: - //! Species molar volume \f$ m^3 kmol^{-1} \f$ + //! Species molar volume @f$ m^3 kmol^{-1} @f$ vector_fp m_speciesMolarVolume; /** diff --git a/include/cantera/thermo/IdealSolidSolnPhase.h b/include/cantera/thermo/IdealSolidSolnPhase.h index d24c325956..7ea6f5c03d 100644 --- a/include/cantera/thermo/IdealSolidSolnPhase.h +++ b/include/cantera/thermo/IdealSolidSolnPhase.h @@ -75,11 +75,11 @@ class IdealSolidSolnPhase : public ThermoPhase * Molar enthalpy of the solution. Units: J/kmol. For an ideal, constant * partial molar volume solution mixture with pure species phases which * exhibit zero volume expansivity and zero isothermal compressibility: - * \f[ + * @f[ * \hat h(T,P) = \sum_k X_k \hat h^0_k(T) + (P - P_{ref}) (\sum_k X_k \hat V^0_k) - * \f] + * @f] * The reference-state pure-species enthalpies at the reference pressure Pref - * \f$ \hat h^0_k(T) \f$, are computed by the species thermodynamic + * @f$ \hat h^0_k(T) @f$, are computed by the species thermodynamic * property manager. They are polynomial functions of temperature. * @see MultiSpeciesThermo */ @@ -89,11 +89,11 @@ class IdealSolidSolnPhase : public ThermoPhase * Molar entropy of the solution. Units: J/kmol/K. For an ideal, constant * partial molar volume solution mixture with pure species phases which * exhibit zero volume expansivity: - * \f[ + * @f[ * \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) - \hat R \sum_k X_k log(X_k) - * \f] + * @f] * The reference-state pure-species entropies - * \f$ \hat s^0_k(T,p_{ref}) \f$ are computed by the species thermodynamic + * @f$ \hat s^0_k(T,p_{ref}) @f$ are computed by the species thermodynamic * property manager. The pure species entropies are independent of * pressure since the volume expansivities are equal to zero. * @see MultiSpeciesThermo @@ -104,13 +104,13 @@ class IdealSolidSolnPhase : public ThermoPhase * Molar Gibbs free energy of the solution. Units: J/kmol. For an ideal, * constant partial molar volume solution mixture with pure species phases * which exhibit zero volume expansivity: - * \f[ + * @f[ * \hat g(T, P) = \sum_k X_k \hat g^0_k(T,P) + \hat R T \sum_k X_k log(X_k) - * \f] + * @f] * The reference-state pure-species Gibbs free energies - * \f$ \hat g^0_k(T) \f$ are computed by the species thermodynamic + * @f$ \hat g^0_k(T) @f$ are computed by the species thermodynamic * property manager, while the standard state Gibbs free energies - * \f$ \hat g^0_k(T,P) \f$ are computed by the member function, gibbs_RT(). + * @f$ \hat g^0_k(T,P) @f$ are computed by the member function, gibbs_RT(). * @see MultiSpeciesThermo */ virtual doublereal gibbs_mole() const; @@ -120,11 +120,11 @@ class IdealSolidSolnPhase : public ThermoPhase * Units: J/kmol/K. * For an ideal, constant partial molar volume solution mixture with * pure species phases which exhibit zero volume expansivity: - * \f[ + * @f[ * \hat c_p(T,P) = \sum_k X_k \hat c^0_{p,k}(T) . - * \f] + * @f] * The heat capacity is independent of pressure. The reference-state pure- - * species heat capacities \f$ \hat c^0_{p,k}(T) \f$ are computed by the + * species heat capacities @f$ \hat c^0_{p,k}(T) @f$ are computed by the * species thermodynamic property manager. * @see MultiSpeciesThermo */ @@ -134,7 +134,7 @@ class IdealSolidSolnPhase : public ThermoPhase * Molar heat capacity at constant volume of the solution. Units: J/kmol/K. * For an ideal, constant partial molar volume solution mixture with pure * species phases which exhibit zero volume expansivity: - * \f[ \hat c_v(T,P) = \hat c_p(T,P) \f] + * @f[ \hat c_v(T,P) = \hat c_p(T,P) @f] * The two heat capacities are equal. */ virtual doublereal cv_mole() const { @@ -174,12 +174,12 @@ class IdealSolidSolnPhase : public ThermoPhase * * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the pure species molar volumes. We @@ -191,24 +191,24 @@ class IdealSolidSolnPhase : public ThermoPhase //! @} //! @name Chemical Potentials and Activities //! - //! The activity \f$a_k\f$ of a species in solution is related to the + //! The activity @f$ a_k @f$ of a species in solution is related to the //! chemical potential by - //! \f[ + //! @f[ //! \mu_k(T,P,X_k) = \mu_k^0(T,P) //! + \hat R T \log a_k. - //! \f] - //! The quantity \f$\mu_k^0(T,P)\f$ is the standard state chemical potential + //! @f] + //! The quantity @f$ \mu_k^0(T,P) @f$ is the standard state chemical potential //! at unit activity. It may depend on the pressure and the temperature. //! However, it may not depend on the mole fractions of the species in the //! solid solution. //! - //! The activities are related to the generalized concentrations, \f$\tilde - //! C_k\f$, and standard concentrations, \f$C^0_k\f$, by the following + //! The activities are related to the generalized concentrations, @f$ \tilde + //! C_k @f$, and standard concentrations, @f$ C^0_k @f$, by the following //! formula: //! - //! \f[ + //! @f[ //! a_k = \frac{\tilde C_k}{C^0_k} - //! \f] + //! @f] //! The generalized concentrations are used in the kinetics classes to //! describe the rates of progress of reactions involving the species. Their //! formulation depends upon the specification of the rate constants for @@ -258,7 +258,7 @@ class IdealSolidSolnPhase : public ThermoPhase virtual void getActivityConcentrations(doublereal* c) const; /** - * The standard concentration \f$ C^0_k \f$ used to normalize the + * The standard concentration @f$ C^0_k @f$ used to normalize the * generalized concentration. In many cases, this quantity will be the * same for all species in a phase. However, for this case, we will return * a distinct concentration for each species. This is the inverse of the @@ -280,14 +280,14 @@ class IdealSolidSolnPhase : public ThermoPhase * * This function returns a vector of chemical potentials of the * species in solution. - * \f[ + * @f[ * \mu_k = \mu^{ref}_k(T) + V_k * (p - p_o) + R T ln(X_k) - * \f] + * @f] * or another way to phrase this is - * \f[ + * @f[ * \mu_k = \mu^o_k(T,p) + R T ln(X_k) - * \f] - * where \f$ \mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o)\f$ + * @f] + * where @f$ \mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o) @f$ * * @param mu Output vector of chemical potentials. */ @@ -296,13 +296,13 @@ class IdealSolidSolnPhase : public ThermoPhase /** * Get the array of non-dimensional species solution * chemical potentials at the current T and P - * \f$\mu_k / \hat R T \f$. - * \f[ + * @f$ \mu_k / \hat R T @f$. + * @f[ * \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k + RT ln(X_k) - * \f] - * where \f$V_k\f$ is the molar volume of pure species *k*. - * \f$ \mu^{ref}_k(T)\f$ is the chemical potential of pure - * species *k* at the reference pressure, \f$P_{ref}\f$. + * @f] + * where @f$ V_k @f$ is the molar volume of pure species *k*. + * @f$ \mu^{ref}_k(T) @f$ is the chemical potential of pure + * species *k* at the reference pressure, @f$ P_{ref} @f$. * * @param mu Output vector of dimensionless chemical potentials. * Length = m_kk. @@ -319,11 +319,11 @@ class IdealSolidSolnPhase : public ThermoPhase /*! * Units (J/kmol). For this phase, the partial molar enthalpies are equal to * the pure species enthalpies - * \f[ + * @f[ * \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k - * \f] - * The reference-state pure-species enthalpies, \f$ \hat h^{ref}_k(T) \f$, - * at the reference pressure,\f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species enthalpies, @f$ \hat h^{ref}_k(T) @f$, + * at the reference pressure,@f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -338,11 +338,11 @@ class IdealSolidSolnPhase : public ThermoPhase * solution. Units: J/kmol/K. For this phase, the partial molar entropies * are equal to the pure species entropies plus the ideal solution * contribution. - * \f[ + * @f[ * \bar s_k(T,P) = \hat s^0_k(T) - R log(X_k) - * \f] - * The reference-state pure-species entropies,\f$ \hat s^{ref}_k(T) \f$, at - * the reference pressure, \f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species entropies,@f$ \hat s^{ref}_k(T) @f$, at + * the reference pressure, @f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -378,7 +378,7 @@ class IdealSolidSolnPhase : public ThermoPhase /** * Get the standard state chemical potentials of the species. This is the - * array of chemical potentials at unit activity \f$ \mu^0_k(T,P) \f$. We + * array of chemical potentials at unit activity @f$ \mu^0_k(T,P) @f$. We * define these here as the chemical potentials of the pure species at the * temperature and pressure of the solution. This function is used in the * evaluation of the equilibrium constant Kc. Therefore, Kc will also depend @@ -397,12 +397,12 @@ class IdealSolidSolnPhase : public ThermoPhase //! state species at the current *T* and *P* of the solution. /*! * We assume an incompressible constant partial molar volume here: - * \f[ + * @f[ * h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k - * \f] - * where \f$V_k\f$ is the molar volume of pure species *k*. - * \f$ h^{ref}_k(T)\f$ is the enthalpy of the pure species *k* at the - * reference pressure, \f$P_{ref}\f$. + * @f] + * where @f$ V_k @f$ is the molar volume of pure species *k*. + * @f$ h^{ref}_k(T) @f$ is the enthalpy of the pure species *k* at the + * reference pressure, @f$ P_{ref} @f$. * * @param hrt Vector of length m_kk, which on return hrt[k] will contain the * nondimensional standard state enthalpy of species k. @@ -424,12 +424,12 @@ class IdealSolidSolnPhase : public ThermoPhase * Get the nondimensional Gibbs function for the species standard states at * the current T and P of the solution. * - * \f[ + * @f[ * \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k - * \f] - * where \f$V_k\f$ is the molar volume of pure species *k*. - * \f$ \mu^{ref}_k(T)\f$ is the chemical potential of pure species *k* - * at the reference pressure, \f$P_{ref}\f$. + * @f] + * where @f$ V_k @f$ is the molar volume of pure species *k*. + * @f$ \mu^{ref}_k(T) @f$ is the chemical potential of pure species *k* + * at the reference pressure, @f$ P_{ref} @f$. * * @param grt Vector of length m_kk, which on return sr[k] will contain the * nondimensional standard state Gibbs function for species k. @@ -440,12 +440,12 @@ class IdealSolidSolnPhase : public ThermoPhase * Get the Gibbs functions for the pure species at the current *T* and *P* * of the solution. We assume an incompressible constant partial molar * volume here: - * \f[ + * @f[ * \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k - * \f] - * where \f$V_k\f$ is the molar volume of pure species *k*. - * \f$ \mu^{ref}_k(T)\f$ is the chemical potential of pure species *k* at - * the reference pressure, \f$P_{ref}\f$. + * @f] + * where @f$ V_k @f$ is the molar volume of pure species *k*. + * @f$ \mu^{ref}_k(T) @f$ is the chemical potential of pure species *k* at + * the reference pressure, @f$ P_{ref} @f$. * * @param gpure Output vector of Gibbs functions for species. Length: m_kk. */ @@ -456,12 +456,12 @@ class IdealSolidSolnPhase : public ThermoPhase /** * Get the nondimensional heat capacity at constant pressure function for * the species standard states at the current T and P of the solution. - * \f[ + * @f[ * Cp^0_k(T,P) = Cp^{ref}_k(T) - * \f] - * where \f$V_k\f$ is the molar volume of pure species *k*. - * \f$ Cp^{ref}_k(T)\f$ is the constant pressure heat capacity of species - * *k* at the reference pressure, \f$p_{ref}\f$. + * @f] + * where @f$ V_k @f$ is the molar volume of pure species *k*. + * @f$ Cp^{ref}_k(T) @f$ is the constant pressure heat capacity of species + * *k* at the reference pressure, @f$ p_{ref} @f$. * * @param cpr Vector of length m_kk, which on return cpr[k] will contain the * nondimensional constant pressure heat capacity for species k. @@ -549,7 +549,7 @@ class IdealSolidSolnPhase : public ThermoPhase /** * Report the molar volume of species k * - * units - \f$ m^3 kmol^-1 \f$ + * units - @f$ m^3 kmol^-1 @f$ * * @param k species index */ @@ -558,7 +558,7 @@ class IdealSolidSolnPhase : public ThermoPhase /** * Fill in a return vector containing the species molar volumes. * - * units - \f$ m^3 kmol^-1 \f$ + * units - @f$ m^3 kmol^-1 @f$ * * @param smv output vector containing species molar volumes. * Length: m_kk. @@ -596,7 +596,7 @@ class IdealSolidSolnPhase : public ThermoPhase //! Vector of molar volumes for each species in the solution /** - * Species molar volumes (\f$ m^3 kmol^-1 \f$) at the current mixture state. + * Species molar volumes (@f$ m^3 kmol^-1 @f$) at the current mixture state. * For the IdealSolidSolnPhase class, these are constant. */ mutable vector_fp m_speciesMolarVolume; diff --git a/include/cantera/thermo/IdealSolnGasVPSS.h b/include/cantera/thermo/IdealSolnGasVPSS.h index ec5d6fac1f..8eff554026 100644 --- a/include/cantera/thermo/IdealSolnGasVPSS.h +++ b/include/cantera/thermo/IdealSolnGasVPSS.h @@ -67,12 +67,12 @@ class IdealSolnGasVPSS : public VPStandardStateTP * Calculate the density of the mixture using the partial molar volumes and * mole fractions as input. The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the species standard state molar @@ -86,7 +86,7 @@ class IdealSolnGasVPSS : public VPStandardStateTP virtual Units standardConcentrationUnits() const; virtual void getActivityConcentrations(doublereal* c) const; - //! Returns the standard concentration \f$ C^0_k \f$, which is used to + //! Returns the standard concentration @f$ C^0_k @f$, which is used to //! normalize the generalized concentration. /*! * This is defined as the concentration by which the generalized diff --git a/include/cantera/thermo/IonsFromNeutralVPSSTP.h b/include/cantera/thermo/IonsFromNeutralVPSSTP.h index 24fff07301..05b860978f 100644 --- a/include/cantera/thermo/IonsFromNeutralVPSSTP.h +++ b/include/cantera/thermo/IonsFromNeutralVPSSTP.h @@ -108,9 +108,9 @@ class IonsFromNeutralVPSSTP : public GibbsExcessVPSSTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is - //! related to the chemical potential by \f[ \mu_k = \mu_k^0(T) - //! + \hat R T \log a_k. \f] The quantity \f$\mu_k^0(T,P)\f$ is + //! The activity @f$ a_k @f$ of a species in solution is + //! related to the chemical potential by @f[ \mu_k = \mu_k^0(T) + //! + \hat R T \log a_k. @f] The quantity @f$ \mu_k^0(T,P) @f$ is //! the chemical potential at unit activity, which depends only //! on temperature and pressure. //! @{ @@ -132,9 +132,9 @@ class IonsFromNeutralVPSSTP : public GibbsExcessVPSSTP * state enthalpies modified by the derivative of the molality-based * activity coefficient wrt temperature * - * \f[ + * @f[ * \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - * \f] + * @f] * * @param hbar Output vector of species partial molar enthalpies. * Length: m_kk. Units: J/kmol @@ -150,11 +150,11 @@ class IonsFromNeutralVPSSTP : public GibbsExcessVPSSTP * state enthalpies modified by the derivative of the activity coefficient * wrt temperature * - * \f[ + * @f[ * \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} * - R \ln( \gamma_k X_k) * - R T \frac{d \ln(\gamma_k) }{dT} - * \f] + * @f] * * @param sbar Output vector of species partial molar entropies. * Length: m_kk. Units: J/kmol/K diff --git a/include/cantera/thermo/LatticePhase.h b/include/cantera/thermo/LatticePhase.h index 5cd7a606af..035effc06c 100644 --- a/include/cantera/thermo/LatticePhase.h +++ b/include/cantera/thermo/LatticePhase.h @@ -25,7 +25,7 @@ namespace Cantera * standard states of the species are assumed to have zero volume expansivity * and zero isothermal compressibility. * - * The density of matrix sites is given by the variable \f$ C_o \f$, which has + * The density of matrix sites is given by the variable @f$ C_o @f$, which has * SI units of kmol m-3. * * ## Specification of Species Standard State Properties @@ -39,22 +39,22 @@ namespace Cantera * no effect on any quantities, as the molar concentration is a constant. * * The standard state enthalpy function is given by the following relation, - * which has a weak dependence on the system pressure, \f$P\f$. + * which has a weak dependence on the system pressure, @f$ P @f$. * - * \f[ + * @f[ * h^o_k(T,P) = * h^{ref}_k(T) + \left( \frac{P - P_{ref}}{C_o} \right) - * \f] + * @f] * * For an incompressible substance, the molar internal energy is independent of * pressure. Since the thermodynamic properties are specified by giving the - * standard-state enthalpy, the term \f$ \frac{P_{ref}}{C_o} \f$ is subtracted + * standard-state enthalpy, the term @f$ \frac{P_{ref}}{C_o} @f$ is subtracted * from the specified reference molar enthalpy to compute the standard state * molar internal energy: * - * \f[ + * @f[ * u^o_k(T,P) = h^{ref}_k(T) - \frac{P_{ref}}{C_o} - * \f] + * @f] * * The standard state heat capacity, internal energy, and entropy are * independent of pressure. The standard state Gibbs free energy is obtained @@ -63,56 +63,56 @@ namespace Cantera * The standard state molar volume is independent of temperature, pressure, and * species identity: * - * \f[ + * @f[ * V^o_k(T,P) = \frac{1.0}{C_o} - * \f] + * @f] * * ## Specification of Solution Thermodynamic Properties * - * The activity of species \f$ k \f$ defined in the phase, \f$ a_k \f$, is given + * The activity of species @f$ k @f$ defined in the phase, @f$ a_k @f$, is given * by the ideal solution law: * - * \f[ + * @f[ * a_k = X_k , - * \f] + * @f] * - * where \f$ X_k \f$ is the mole fraction of species *k*. The chemical potential + * where @f$ X_k @f$ is the mole fraction of species *k*. The chemical potential * for species *k* is equal to * - * \f[ + * @f[ * \mu_k(T,P) = \mu^o_k(T, P) + R T \log(X_k) - * \f] + * @f] * * The partial molar entropy for species *k* is given by the following relation, * - * \f[ + * @f[ * \tilde{s}_k(T,P) = s^o_k(T,P) - R \log(X_k) = s^{ref}_k(T) - R \log(X_k) - * \f] + * @f] * * The partial molar enthalpy for species *k* is * - * \f[ + * @f[ * \tilde{h}_k(T,P) = h^o_k(T,P) = h^{ref}_k(T) + \left( \frac{P - P_{ref}}{C_o} \right) - * \f] + * @f] * * The partial molar Internal Energy for species *k* is * - * \f[ + * @f[ * \tilde{u}_k(T,P) = u^o_k(T,P) = u^{ref}_k(T) - * \f] + * @f] * * The partial molar Heat Capacity for species *k* is * - * \f[ + * @f[ * \tilde{Cp}_k(T,P) = Cp^o_k(T,P) = Cp^{ref}_k(T) - * \f] + * @f] * * The partial molar volume is independent of temperature, pressure, and species * identity: * - * \f[ + * @f[ * \tilde{V}_k(T,P) = V^o_k(T,P) = \frac{1.0}{C_o} - * \f] + * @f] * * It is assumed that the reference state thermodynamics may be obtained by a * pointer to a populated species thermodynamic property manager class (see @@ -125,57 +125,57 @@ namespace Cantera * * ## Application within Kinetics Managers * - * \f$ C^a_k\f$ are defined such that \f$ C^a_k = a_k = X_k \f$. \f$ C^s_k \f$, - * the standard concentration, is defined to be equal to one. \f$ a_k \f$ are + * @f$ C^a_k @f$ are defined such that @f$ C^a_k = a_k = X_k @f$. @f$ C^s_k @f$, + * the standard concentration, is defined to be equal to one. @f$ a_k @f$ are * activities used in the thermodynamic functions. These activity (or * generalized) concentrations are used by kinetics manager classes to compute * the forward and reverse rates of elementary reactions. The activity - * concentration,\f$ C^a_k \f$, is given by the following expression. + * concentration,@f$ C^a_k @f$, is given by the following expression. * - * \f[ + * @f[ * C^a_k = C^s_k X_k = X_k - * \f] + * @f] * * The standard concentration for species *k* is identically one * - * \f[ + * @f[ * C^s_k = C^s = 1.0 - * \f] + * @f] * * For example, a bulk-phase binary gas reaction between species j and k, * producing a new species l would have the following equation for its rate of - * progress variable, \f$ R^1 \f$, which has units of kmol m-3 s-1. + * progress variable, @f$ R^1 @f$, which has units of kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 X_j X_k - * \f] + * @f] * * The reverse rate constant can then be obtained from the law of microscopic * reversibility and the equilibrium expression for the system. * - * \f[ + * @f[ * \frac{X_j X_k}{ X_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) - * \f] + * @f] * - * \f$ K_a^{o,1} \f$ is the dimensionless form of the equilibrium constant, - * associated with the pressure dependent standard states \f$ \mu^o_l(T,P) \f$ + * @f$ K_a^{o,1} @f$ is the dimensionless form of the equilibrium constant, + * associated with the pressure dependent standard states @f$ \mu^o_l(T,P) @f$ * and their associated activities, - * \f$ a_l \f$, repeated here: + * @f$ a_l @f$, repeated here: * - * \f[ + * @f[ * \mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l) - * \f] + * @f] * - * The concentration equilibrium constant, \f$ K_c \f$, may be obtained by + * The concentration equilibrium constant, @f$ K_c @f$, may be obtained by * changing over to activity concentrations. When this is done: * - * \f[ + * @f[ * \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = * \exp(\frac{\mu^{o}_l - \mu^{o}_j - \mu^{o}_k}{R T} ) - * \f] + * @f] * - * %Kinetics managers will calculate the concentration equilibrium constant, \f$ - * K_c \f$, using the second and third part of the above expression as a + * %Kinetics managers will calculate the concentration equilibrium constant, @f$ + * K_c @f$, using the second and third part of the above expression as a * definition for the concentration equilibrium constant. * * @ingroup thermoprops @@ -211,11 +211,11 @@ class LatticePhase : public ThermoPhase /*! * For an ideal solution, * - * \f[ + * @f[ * \hat h(T,P) = \sum_k X_k \hat h^0_k(T,P), - * \f] + * @f] * - * The standard-state pure-species Enthalpies \f$ \hat h^0_k(T,P) \f$ are + * The standard-state pure-species Enthalpies @f$ \hat h^0_k(T,P) @f$ are * computed first by the species reference state thermodynamic property * manager and then a small pressure dependent term is added in. * @@ -227,10 +227,10 @@ class LatticePhase : public ThermoPhase /*! * For an ideal, constant partial molar volume solution mixture with * pure species phases which exhibit zero volume expansivity: - * \f[ + * @f[ * \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) - \hat R \sum_k X_k log(X_k) - * \f] - * The reference-state pure-species entropies \f$ \hat s^0_k(T,p_{ref}) \f$ + * @f] + * The reference-state pure-species entropies @f$ \hat s^0_k(T,p_{ref}) @f$ * are computed by the species thermodynamic property manager. The pure * species entropies are independent of pressure since the volume * expansivities are equal to zero. @@ -246,11 +246,11 @@ class LatticePhase : public ThermoPhase /*! * For an ideal, constant partial molar volume solution mixture with * pure species phases which exhibit zero volume expansivity: - * \f[ + * @f[ * \hat c_p(T,P) = \sum_k X_k \hat c^0_{p,k}(T) . - * \f] + * @f] * The heat capacity is independent of pressure. The reference-state pure- - * species heat capacities \f$ \hat c^0_{p,k}(T) \f$ are computed by the + * species heat capacities @f$ \hat c^0_{p,k}(T) @f$ are computed by the * species thermodynamic property manager. * * @see MultiSpeciesThermo @@ -262,9 +262,9 @@ class LatticePhase : public ThermoPhase /*! * For an ideal, constant partial molar volume solution mixture with * pure species phases which exhibit zero volume expansivity: - * \f[ + * @f[ * \hat c_v(T,P) = \hat c_p(T,P) - * \f] + * @f] * * The two heat capacities are equal. */ @@ -304,12 +304,12 @@ class LatticePhase : public ThermoPhase /*! * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the pure species molar volumes. We @@ -321,9 +321,9 @@ class LatticePhase : public ThermoPhase //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T,P)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T,P) @f$ is the chemical potential at unit activity, //! which depends only on temperature and the pressure. Activity is assumed //! to be molality-based here. //! @{ @@ -333,7 +333,7 @@ class LatticePhase : public ThermoPhase //! Return the standard concentration for the kth species /*! - * The standard concentration \f$ C^0_k \f$ used to normalize + * The standard concentration @f$ C^0_k @f$ used to normalize * the activity (that is, generalized) concentration for use * * For the time being, we will use the concentration of pure solvent for the @@ -376,11 +376,11 @@ class LatticePhase : public ThermoPhase * Returns an array of partial molar enthalpies for the species in the * mixture. Units (J/kmol). For this phase, the partial molar enthalpies are * equal to the pure species enthalpies - * \f[ + * @f[ * \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k - * \f] - * The reference-state pure-species enthalpies, \f$ \hat h^{ref}_k(T) \f$, - * at the reference pressure,\f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species enthalpies, @f$ \hat h^{ref}_k(T) @f$, + * at the reference pressure,@f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -395,11 +395,11 @@ class LatticePhase : public ThermoPhase * solution. Units: J/kmol/K. For this phase, the partial molar entropies * are equal to the pure species entropies plus the ideal solution * contribution. - * \f[ + * @f[ * \bar s_k(T,P) = \hat s^0_k(T) - R log(X_k) - * \f] - * The reference-state pure-species entropies,\f$ \hat s^{ref}_k(T) \f$, at - * the reference pressure, \f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species entropies,@f$ \hat s^{ref}_k(T) @f$, at + * the reference pressure, @f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -433,9 +433,9 @@ class LatticePhase : public ThermoPhase * A small pressure dependent term is added onto the reference state enthalpy * to get the pressure dependence of this term. * - * \f[ + * @f[ * h^o_k(T,P) = h^{ref}_k(T) + \left( \frac{P - P_{ref}}{C_o} \right) - * \f] + * @f] * * The reference state thermodynamics is obtained by a pointer to a * populated species thermodynamic property manager class (see @@ -453,9 +453,9 @@ class LatticePhase : public ThermoPhase * The entropy of the standard state is defined as independent of * pressure here. * - * \f[ + * @f[ * s^o_k(T,P) = s^{ref}_k(T) - * \f] + * @f] * * The reference state thermodynamics is obtained by a pointer to a * populated species thermodynamic property manager class (see @@ -473,9 +473,9 @@ class LatticePhase : public ThermoPhase * The standard Gibbs free energies are obtained from the enthalpy and * entropy formulation. * - * \f[ + * @f[ * g^o_k(T,P) = h^{o}_k(T,P) - T s^{o}_k(T,P) - * \f] + * @f] * * @param grt Output vector of nondimensional standard state Gibbs free * energies. Length: m_kk. @@ -487,9 +487,9 @@ class LatticePhase : public ThermoPhase /*! * The heat capacity of the standard state is independent of pressure * - * \f[ + * @f[ * Cp^o_k(T,P) = Cp^{ref}_k(T) - * \f] + * @f] * * The reference state thermodynamics is obtained by a pointer to a * populated species thermodynamic property manager class (see @@ -589,7 +589,7 @@ class LatticePhase : public ThermoPhase //! Vector of molar volumes for each species in the solution /** - * Species molar volumes \f$ m^3 kmol^-1 \f$ + * Species molar volumes @f$ m^3 kmol^-1 @f$ */ vector_fp m_speciesMolarVolume; diff --git a/include/cantera/thermo/LatticeSolidPhase.h b/include/cantera/thermo/LatticeSolidPhase.h index 3d434473fe..2941d4cec5 100644 --- a/include/cantera/thermo/LatticeSolidPhase.h +++ b/include/cantera/thermo/LatticeSolidPhase.h @@ -52,14 +52,14 @@ namespace Cantera * contains a value for the molar density of the entire mixture. This is the * same thing as saying that * - * \f[ + * @f[ * L_i = L^{solid} \theta_i - * \f] + * @f] * - * \f$ L_i \f$ is the molar volume of the ith lattice. \f$ L^{solid} \f$ is the - * molar volume of the entire solid. \f$ \theta_i \f$ is a fixed weighting + * @f$ L_i @f$ is the molar volume of the ith lattice. @f$ L^{solid} @f$ is the + * molar volume of the entire solid. @f$ \theta_i @f$ is a fixed weighting * factor for the ith lattice representing the lattice stoichiometric - * coefficient. For this object the \f$ \theta_i \f$ values are fixed. + * coefficient. For this object the @f$ \theta_i @f$ values are fixed. * * Let's take FeS2 as an example, which may be thought of as a combination of * two lattices: Fe and S lattice. The Fe sublattice has a molar density of 1 @@ -81,16 +81,16 @@ namespace Cantera * The molar volume of the Lattice solid is calculated from the following * formula * - * \f[ + * @f[ * V = \sum_i{ \theta_i V_i^{lattice}} - * \f] + * @f] * - * where \f$ V_i^{lattice} \f$ is the molar volume of the ith sublattice. This + * where @f$ V_i^{lattice} @f$ is the molar volume of the ith sublattice. This * is calculated from the following standard formula. * - * \f[ + * @f[ * V_i = \sum_k{ X_k V_k} - * \f] + * @f] * * where k is a species in the ith sublattice. * @@ -143,14 +143,14 @@ class LatticeSolidPhase : public ThermoPhase //! Return the Molar Enthalpy. Units: J/kmol. /*! - * The molar enthalpy is determined by the following formula, where \f$ - * \theta_n \f$ is the lattice stoichiometric coefficient of the nth lattice + * The molar enthalpy is determined by the following formula, where @f$ + * \theta_n @f$ is the lattice stoichiometric coefficient of the nth lattice * - * \f[ + * @f[ * \tilde h(T,P) = {\sum_n \theta_n \tilde h_n(T,P) } - * \f] + * @f] * - * \f$ \tilde h_n(T,P) \f$ is the enthalpy of the nth lattice. + * @f$ \tilde h_n(T,P) @f$ is the enthalpy of the nth lattice. * * units J/kmol */ @@ -158,14 +158,14 @@ class LatticeSolidPhase : public ThermoPhase //! Return the Molar Internal Energy. Units: J/kmol. /*! - * The molar enthalpy is determined by the following formula, where \f$ - * \theta_n \f$ is the lattice stoichiometric coefficient of the nth lattice + * The molar enthalpy is determined by the following formula, where @f$ + * \theta_n @f$ is the lattice stoichiometric coefficient of the nth lattice * - * \f[ + * @f[ * \tilde u(T,P) = {\sum_n \theta_n \tilde u_n(T,P) } - * \f] + * @f] * - * \f$ \tilde u_n(T,P) \f$ is the internal energy of the nth lattice. + * @f$ \tilde u_n(T,P) @f$ is the internal energy of the nth lattice. * * units J/kmol */ @@ -173,14 +173,14 @@ class LatticeSolidPhase : public ThermoPhase //! Return the Molar Entropy. Units: J/kmol/K. /*! - * The molar enthalpy is determined by the following formula, where \f$ - * \theta_n \f$ is the lattice stoichiometric coefficient of the nth lattice + * The molar enthalpy is determined by the following formula, where @f$ + * \theta_n @f$ is the lattice stoichiometric coefficient of the nth lattice * - * \f[ + * @f[ * \tilde s(T,P) = \sum_n \theta_n \tilde s_n(T,P) - * \f] + * @f] * - * \f$ \tilde s_n(T,P) \f$ is the molar entropy of the nth lattice. + * @f$ \tilde s_n(T,P) @f$ is the molar entropy of the nth lattice. * * units J/kmol/K */ @@ -189,14 +189,14 @@ class LatticeSolidPhase : public ThermoPhase //! Return the Molar Gibbs energy. Units: J/kmol. /*! * The molar Gibbs free energy is determined by the following formula, where - * \f$ \theta_n \f$ is the lattice stoichiometric coefficient of the nth + * @f$ \theta_n @f$ is the lattice stoichiometric coefficient of the nth * lattice * - * \f[ + * @f[ * \tilde h(T,P) = {\sum_n \theta_n \tilde h_n(T,P) } - * \f] + * @f] * - * \f$ \tilde h_n(T,P) \f$ is the enthalpy of the nth lattice. + * @f$ \tilde h_n(T,P) @f$ is the enthalpy of the nth lattice. * * units J/kmol */ @@ -205,14 +205,14 @@ class LatticeSolidPhase : public ThermoPhase //! Return the constant pressure heat capacity. Units: J/kmol/K /*! * The molar constant pressure heat capacity is determined by the following - * formula, where \f$ C_n \f$ is the lattice molar density of the nth - * lattice, and \f$ C_T \f$ is the molar density of the solid compound. + * formula, where @f$ C_n @f$ is the lattice molar density of the nth + * lattice, and @f$ C_T @f$ is the molar density of the solid compound. * - * \f[ + * @f[ * \tilde c_{p,n}(T,P) = \frac{\sum_n C_n \tilde c_{p,n}(T,P) }{C_T}, - * \f] + * @f] * - * \f$ \tilde c_{p,n}(T,P) \f$ is the heat capacity of the nth lattice. + * @f$ \tilde c_{p,n}(T,P) @f$ is the heat capacity of the nth lattice. * * units J/kmol/K */ @@ -221,14 +221,14 @@ class LatticeSolidPhase : public ThermoPhase //! Return the constant volume heat capacity. Units: J/kmol/K /*! * The molar constant volume heat capacity is determined by the following - * formula, where \f$ C_n \f$ is the lattice molar density of the nth - * lattice, and \f$ C_T \f$ is the molar density of the solid compound. + * formula, where @f$ C_n @f$ is the lattice molar density of the nth + * lattice, and @f$ C_T @f$ is the molar density of the solid compound. * - * \f[ + * @f[ * \tilde c_{v,n}(T,P) = \frac{\sum_n C_n \tilde c_{v,n}(T,P) }{C_T}, - * \f] + * @f] * - * \f$ \tilde c_{v,n}(T,P) \f$ is the heat capacity of the nth lattice. + * @f$ \tilde c_{v,n}(T,P) @f$ is the heat capacity of the nth lattice. * * units J/kmol/K */ @@ -254,11 +254,11 @@ class LatticeSolidPhase : public ThermoPhase /*! * The formula for this is * - * \f[ + * @f[ * \rho = \sum_n{ \rho_n \theta_n } - * \f] + * @f] * - * where \f$ \rho_n \f$ is the density of the nth sublattice + * where @f$ \rho_n @f$ is the density of the nth sublattice */ doublereal calcDensity(); @@ -344,11 +344,11 @@ class LatticeSolidPhase : public ThermoPhase /*! * Units (J/kmol). For this phase, the partial molar enthalpies are equal to * the pure species enthalpies - * \f[ + * @f[ * \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k - * \f] - * The reference-state pure-species enthalpies, \f$ \hat h^{ref}_k(T) \f$, - * at the reference pressure,\f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species enthalpies, @f$ \hat h^{ref}_k(T) @f$, + * at the reference pressure,@f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -363,11 +363,11 @@ class LatticeSolidPhase : public ThermoPhase * solution. Units: J/kmol/K. For this phase, the partial molar entropies * are equal to the pure species entropies plus the ideal solution * contribution. - * \f[ + * @f[ * \bar s_k(T,P) = \hat s^0_k(T) - R log(X_k) - * \f] - * The reference-state pure-species entropies,\f$ \hat s^{ref}_k(T) \f$, at - * the reference pressure, \f$ P_{ref} \f$, are computed by the species + * @f] + * The reference-state pure-species entropies,@f$ \hat s^{ref}_k(T) @f$, at + * the reference pressure, @f$ P_{ref} @f$, are computed by the species * thermodynamic property manager. They are polynomial functions of * temperature. * @see MultiSpeciesThermo @@ -401,7 +401,7 @@ class LatticeSolidPhase : public ThermoPhase //! the species at their standard states at the current *T* and *P* of the //! solution. /*! - * These are the standard state chemical potentials \f$ \mu^0_k(T,P) \f$. + * These are the standard state chemical potentials @f$ \mu^0_k(T,P) @f$. * The values are evaluated at the current temperature and pressure of the * solution. * @@ -428,7 +428,7 @@ class LatticeSolidPhase : public ThermoPhase //! Add a lattice to this phase void addLattice(shared_ptr lattice); - //! Set the lattice stoichiometric coefficients, \f$ \theta_i \f$ + //! Set the lattice stoichiometric coefficients, @f$ \theta_i @f$ void setLatticeStoichiometry(const compositionMap& comp); virtual void setParameters(const AnyMap& phaseNode, diff --git a/include/cantera/thermo/MargulesVPSSTP.h b/include/cantera/thermo/MargulesVPSSTP.h index 9a80ac59a6..c43620699c 100644 --- a/include/cantera/thermo/MargulesVPSSTP.h +++ b/include/cantera/thermo/MargulesVPSSTP.h @@ -41,173 +41,173 @@ namespace Cantera * the generalization of the Margules formulation for a phase that has more than * 2 species. * - * \f[ + * @f[ * G^E = \sum_i \left( H_{Ei} - T S_{Ei} \right) - * \f] - * \f[ + * @f] + * @f[ * H^E_i = n X_{Ai} X_{Bi} \left( h_{o,i} + h_{1,i} X_{Bi} \right) - * \f] - * \f[ + * @f] + * @f[ * S^E_i = n X_{Ai} X_{Bi} \left( s_{o,i} + s_{1,i} X_{Bi} \right) - * \f] + * @f] * * where n is the total moles in the solution. * * The activity of a species defined in the phase is given by an excess Gibbs * free energy formulation. * - * \f[ + * @f[ * a_k = \gamma_k X_k - * \f] + * @f] * * where * - * \f[ + * @f[ * R T \ln( \gamma_k )= \frac{d(n G^E)}{d(n_k)}\Bigg|_{n_i} - * \f] + * @f] * * Taking the derivatives results in the following expression * - * \f[ + * @f[ * R T \ln( \gamma_k )= \sum_i \left( \left( \delta_{Ai,k} X_{Bi} + \delta_{Bi,k} X_{Ai} - X_{Ai} X_{Bi} \right) * \left( g^E_{o,i} + g^E_{1,i} X_{Bi} \right) + * \left( \delta_{Bi,k} - X_{Bi} \right) X_{Ai} X_{Bi} g^E_{1,i} \right) - * \f] + * @f] * where - * \f$ g^E_{o,i} = h_{o,i} - T s_{o,i} \f$ and - * \f$ g^E_{1,i} = h_{1,i} - T s_{1,i} \f$ and where - * \f$ X_k \f$ is the mole fraction of species *k*. + * @f$ g^E_{o,i} = h_{o,i} - T s_{o,i} @f$ and + * @f$ g^E_{1,i} = h_{1,i} - T s_{1,i} @f$ and where + * @f$ X_k @f$ is the mole fraction of species *k*. * * This object inherits from the class VPStandardStateTP. Therefore, the * specification and calculation of all standard state and reference state * values are handled at that level. Various functional forms for the standard * state are permissible. The chemical potential for species *k* is equal to * - * \f[ + * @f[ * \mu_k(T,P) = \mu^o_k(T, P) + R T \ln(\gamma_k X_k) - * \f] + * @f] * * The partial molar entropy for species *k* is given by * - * \f[ + * @f[ * \tilde{s}_k(T,P) = s^o_k(T,P) - R \ln( \gamma_k X_k ) * - R T \frac{d \ln(\gamma_k) }{dT} - * \f] + * @f] * * The partial molar enthalpy for species *k* is given by * - * \f[ + * @f[ * \tilde{h}_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - * \f] + * @f] * * The partial molar volume for species *k* is * - * \f[ + * @f[ * \tilde V_k(T,P) = V^o_k(T,P) + R T \frac{d \ln(\gamma_k) }{dP} - * \f] + * @f] * * The partial molar Heat Capacity for species *k* is * - * \f[ + * @f[ * \tilde{C}_{p,k}(T,P) = C^o_{p,k}(T,P) - 2 R T \frac{d \ln( \gamma_k )}{dT} * - R T^2 \frac{d^2 \ln(\gamma_k) }{{dT}^2} - * \f] + * @f] * * ## Application within Kinetics Managers * - * \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k / C^s_k, \f$ where - * \f$ C^s_k \f$ is a standard concentration defined below and \f$ a_k \f$ are + * @f$ C^a_k @f$ are defined such that @f$ a_k = C^a_k / C^s_k, @f$ where + * @f$ C^s_k @f$ is a standard concentration defined below and @f$ a_k @f$ are * activities used in the thermodynamic functions. These activity (or * generalized) concentrations are used by kinetics manager classes to compute * the forward and reverse rates of elementary reactions. The activity - * concentration,\f$ C^a_k \f$,is given by the following expression. + * concentration,@f$ C^a_k @f$,is given by the following expression. * - * \f[ + * @f[ * C^a_k = C^s_k X_k = \frac{P}{R T} X_k - * \f] + * @f] * * The standard concentration for species *k* is independent of *k* and equal to * - * \f[ + * @f[ * C^s_k = C^s = \frac{P}{R T} - * \f] + * @f] * * For example, a bulk-phase binary gas reaction between species j and k, * producing a new gas species l would have the following equation for its rate - * of progress variable, \f$ R^1 \f$, which has units of kmol m-3 s-1. + * of progress variable, @f$ R^1 @f$, which has units of kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k) - * \f] + * @f] * where - * \f[ + * @f[ * C_j^a = C^s a_j \mbox{\quad and \quad} C_k^a = C^s a_k - * \f] + * @f] * - * \f$ C_j^a \f$ is the activity concentration of species j, and \f$ C_k^a \f$ - * is the activity concentration of species k. \f$ C^s \f$ is the standard - * concentration. \f$ a_j \f$ is the activity of species j which is equal to the + * @f$ C_j^a @f$ is the activity concentration of species j, and @f$ C_k^a @f$ + * is the activity concentration of species k. @f$ C^s @f$ is the standard + * concentration. @f$ a_j @f$ is the activity of species j which is equal to the * mole fraction of j. * * The reverse rate constant can then be obtained from the law of microscopic * reversibility and the equilibrium expression for the system. * - * \f[ + * @f[ * \frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) - * \f] + * @f] * - * \f$ K_a^{o,1} \f$ is the dimensionless form of the equilibrium constant, - * associated with the pressure dependent standard states \f$ \mu^o_l(T,P) \f$ - * and their associated activities, \f$ a_l \f$, repeated here: + * @f$ K_a^{o,1} @f$ is the dimensionless form of the equilibrium constant, + * associated with the pressure dependent standard states @f$ \mu^o_l(T,P) @f$ + * and their associated activities, @f$ a_l @f$, repeated here: * - * \f[ + * @f[ * \mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l) - * \f] + * @f] * * We can switch over to expressing the equilibrium constant in terms of the * reference state chemical potentials * - * \f[ + * @f[ * K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P} - * \f] + * @f] * - * The concentration equilibrium constant, \f$ K_c \f$, may be obtained by + * The concentration equilibrium constant, @f$ K_c @f$, may be obtained by * changing over to activity concentrations. When this is done: * - * \f[ + * @f[ * \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = * \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT} - * \f] + * @f] * - * %Kinetics managers will calculate the concentration equilibrium constant, \f$ - * K_c \f$, using the second and third part of the above expression as a + * %Kinetics managers will calculate the concentration equilibrium constant, @f$ + * K_c @f$, using the second and third part of the above expression as a * definition for the concentration equilibrium constant. * * For completeness, the pressure equilibrium constant may be obtained as well * - * \f[ + * @f[ * \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) - * \f] + * @f] * - * \f$ K_p \f$ is the simplest form of the equilibrium constant for ideal gases. + * @f$ K_p @f$ is the simplest form of the equilibrium constant for ideal gases. * However, it isn't necessarily the simplest form of the equilibrium constant - * for other types of phases; \f$ K_c \f$ is used instead because it is + * for other types of phases; @f$ K_c @f$ is used instead because it is * completely general. * * The reverse rate of progress may be written down as - * \f[ + * @f[ * R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l) - * \f] + * @f] * * where we can use the concept of microscopic reversibility to write the * reverse rate constant in terms of the forward rate constant and the - * concentration equilibrium constant, \f$ K_c \f$. + * concentration equilibrium constant, @f$ K_c @f$. * - * \f[ + * @f[ * k^{-1} = k^1 K^1_c - * \f] + * @f] * - * \f$k^{-1} \f$ has units of s-1. + * @f$ k^{-1} @f$ has units of s-1. * * @ingroup thermoprops */ @@ -239,9 +239,9 @@ class MargulesVPSSTP : public GibbsExcessVPSSTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T,P)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T,P) @f$ is the chemical potential at unit activity, //! which depends only on temperature and pressure. //! @{ @@ -262,9 +262,9 @@ class MargulesVPSSTP : public GibbsExcessVPSSTP * state enthalpies modified by the derivative of the molality-based * activity coefficient wrt temperature * - * \f[ + * @f[ * \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - * \f] + * @f] * * @param hbar Vector of returned partial molar enthalpies * (length m_kk, units = J/kmol) @@ -280,11 +280,11 @@ class MargulesVPSSTP : public GibbsExcessVPSSTP * state enthalpies modified by the derivative of the activity coefficient * wrt temperature * - * \f[ + * @f[ * \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} * - R \ln( \gamma_k X_k) * - R T \frac{d \ln(\gamma_k) }{dT} - * \f] + * @f] * * @param sbar Vector of returned partial molar entropies * (length m_kk, units = J/kmol/K) @@ -300,13 +300,13 @@ class MargulesVPSSTP : public GibbsExcessVPSSTP * state enthalpies modified by the derivative of the activity coefficient * wrt temperature * - * \f[ + * @f[ * ??????????????? * \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} * - R \ln( \gamma_k X_k) * - R T \frac{d \ln(\gamma_k) }{dT} * ??????????????? - * \f] + * @f] * * @param cpbar Vector of returned partial molar heat capacities * (length m_kk, units = J/kmol/K) diff --git a/include/cantera/thermo/MixtureFugacityTP.h b/include/cantera/thermo/MixtureFugacityTP.h index b258077c01..2d468d8e1d 100644 --- a/include/cantera/thermo/MixtureFugacityTP.h +++ b/include/cantera/thermo/MixtureFugacityTP.h @@ -128,7 +128,7 @@ class MixtureFugacityTP : public ThermoPhase //! Get the array of non-dimensional species chemical potentials //! These are partial molar Gibbs free energies. /*! - * \f$ \mu_k / \hat R T \f$. + * @f$ \mu_k / \hat R T @f$. * Units: unitless * * We close the loop on this function, here, calling getChemPotentials() and @@ -151,8 +151,8 @@ class MixtureFugacityTP : public ThermoPhase //! Get the array of chemical potentials at unit activity. /*! - * These are the standard state chemical potentials \f$ \mu^0_k(T,P) - * \f$. The values are evaluated at the current temperature and pressure. + * These are the standard state chemical potentials @f$ \mu^0_k(T,P) + * @f$. The values are evaluated at the current temperature and pressure. * * For all objects with the Mixture Fugacity approximation, we define the * standard state as an ideal gas at the current temperature and pressure @@ -217,9 +217,9 @@ class MixtureFugacityTP : public ThermoPhase * standard state as an ideal gas at the current temperature and pressure * of the solution. * - * \f[ + * @f[ * u^{ss}_k(T,P) = h^{ss}_k(T) - P * V^{ss}_k - * \f] + * @f] * * @param urt Output vector of nondimensional standard state internal * energies. length = m_kk. @@ -342,9 +342,9 @@ class MixtureFugacityTP : public ThermoPhase //! Calculate the value of z /*! - * \f[ + * @f[ * z = \frac{P v}{R T} - * \f] + * @f] * * returns the value of z */ diff --git a/include/cantera/thermo/MolalityVPSSTP.h b/include/cantera/thermo/MolalityVPSSTP.h index ecd9e26580..9df7005b7d 100644 --- a/include/cantera/thermo/MolalityVPSSTP.h +++ b/include/cantera/thermo/MolalityVPSSTP.h @@ -34,10 +34,10 @@ namespace Cantera * Activity coefficients for species k may be altered between scales s1 to s2 * using the following formula * - * \f[ + * @f[ * ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) * + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right) - * \f] + * @f] * * where j is any one species. */ @@ -51,17 +51,17 @@ const int PHSCALE_PITZER = 0; * Activity coefficients for species k may be altered between scales s1 to s2 * using the following formula * - * \f[ + * @f[ * ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) * + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right) - * \f] + * @f] * * where j is any one species. For the NBS scale, j is equal to the Cl- species * and * - * \f[ + * @f[ * ln(\gamma_{Cl-}^{s2}) = \frac{-A_{\phi} \sqrt{I}}{1.0 + 1.5 \sqrt{I}} - * \f] + * @f] * * This is the NBS pH scale, which is used in all conventional pH measurements. * and is based on the Bates-Guggenheim equations. @@ -83,88 +83,88 @@ const int PHSCALE_NBS = 1; * MolalityVPSSTP class return `cAC_CONVENTION_MOLALITY` from this member * function. * - * The molality of a solute, \f$ m_i \f$, is defined as + * The molality of a solute, @f$ m_i @f$, is defined as * - * \f[ + * @f[ * m_i = \frac{n_i}{\tilde{M}_o n_o} - * \f] + * @f] * where - * \f[ + * @f[ * \tilde{M}_o = \frac{M_o}{1000} - * \f] + * @f] * - * where \f$ M_o \f$ is the molecular weight of the solvent. The molality has + * where @f$ M_o @f$ is the molecular weight of the solvent. The molality has * units of gmol/kg. For the solute, the molality may be considered * as the amount of gmol's of solute per kg of solvent, a natural experimental * quantity. * * The formulas for calculating mole fractions if given the molalities of the - * solutes is stated below. First calculate \f$ L^{sum} \f$, an intermediate + * solutes is stated below. First calculate @f$ L^{sum} @f$, an intermediate * quantity. * - * \f[ + * @f[ * L^{sum} = \frac{1}{\tilde{M}_o X_o} = \frac{1}{\tilde{M}_o} + \sum_{i\ne o} m_i - * \f] + * @f] * Then, - * \f[ + * @f[ * X_o = \frac{1}{\tilde{M}_o L^{sum}} - * \f] - * \f[ + * @f] + * @f[ * X_i = \frac{m_i}{L^{sum}} - * \f] - * where \f$ X_o \f$ is the mole fraction of solvent, and \f$ X_o \f$ is the + * @f] + * where @f$ X_o @f$ is the mole fraction of solvent, and @f$ X_o @f$ is the * mole fraction of solute *i*. Thus, the molality scale and the mole fraction * scale offer a one-to-one mapping between each other, except in the limit of a * zero solvent mole fraction. * * The standard states for thermodynamic objects that derive from MolalityVPSSTP - * are on the unit molality basis. Chemical potentials of the solutes, \f$ \mu_k - * \f$, and the solvent, \f$ \mu_o \f$, which are based on the molality form, + * are on the unit molality basis. Chemical potentials of the solutes, @f$ \mu_k + * @f$, and the solvent, @f$ \mu_o @f$, which are based on the molality form, * have the following general format: * - * \f[ + * @f[ * \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} \frac{m_k}{m^\triangle}) - * \f] - * \f[ + * @f] + * @f[ * \mu_o = \mu^o_o(T,P) + RT ln(a_o) - * \f] + * @f] * - * where \f$ \gamma_k^{\triangle} \f$ is the molality based activity coefficient - * for species \f$k\f$. + * where @f$ \gamma_k^{\triangle} @f$ is the molality based activity coefficient + * for species @f$ k @f$. * * The chemical potential of the solvent is thus expressed in a different format * than the chemical potential of the solutes. Additionally, the activity of the - * solvent, \f$ a_o \f$, is further reexpressed in terms of an osmotic - * coefficient, \f$ \phi \f$. - * \f[ + * solvent, @f$ a_o @f$, is further reexpressed in terms of an osmotic + * coefficient, @f$ \phi @f$. + * @f[ * \phi = \frac{- ln(a_o)}{\tilde{M}_o \sum_{i \ne o} m_i} - * \f] + * @f] * - * MolalityVPSSTP::osmoticCoefficient() returns the value of \f$ \phi \f$. Note + * MolalityVPSSTP::osmoticCoefficient() returns the value of @f$ \phi @f$. Note * there are a few of definitions of the osmotic coefficient floating around. We * use the one defined in (Activity Coefficients in Electrolyte Solutions, K. S. * Pitzer CRC Press, Boca Raton, 1991, p. 85, Eqn. 28). This definition is most * clearly related to theoretical calculation. * - * The molar-based activity coefficients \f$ \gamma_k \f$ may be calculated from - * the molality-based activity coefficients, \f$ \gamma_k^\triangle \f$ by the + * The molar-based activity coefficients @f$ \gamma_k @f$ may be calculated from + * the molality-based activity coefficients, @f$ \gamma_k^\triangle @f$ by the * following formula. - * \f[ + * @f[ * \gamma_k = \frac{\gamma_k^\triangle}{X_o} - * \f] + * @f] * For purposes of establishing a convention, the molar activity coefficient of * the solvent is set equal to the molality-based activity coefficient of the * solvent: - * \f[ + * @f[ * \gamma_o = \gamma_o^\triangle - * \f] + * @f] * * The molality-based and molarity-based standard states may be related to one * another by the following formula. * - * \f[ + * @f[ * \mu_k^\triangle(T,P) = \mu_k^o(T,P) + R T \ln(\tilde{M}_o m^\triangle) - * \f] + * @f] * * An important convention is followed in all routines that derive from * MolalityVPSSTP. Standard state thermodynamic functions and reference state @@ -194,17 +194,17 @@ const int PHSCALE_NBS = 1; * Activity coefficients for species k may be altered between scales s1 to s2 * using the following formula * - * \f[ + * @f[ * ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) * + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right) - * \f] + * @f] * * where j is any one species. For the NBS scale, j is equal to the Cl- species * and * - * \f[ + * @f[ * ln(\gamma_{Cl-}^{s2}) = \frac{-A_{\phi} \sqrt{I}}{1.0 + 1.5 \sqrt{I}} - * \f] + * @f] * * The Pitzer scale doesn't actually change anything. The pitzer scale is * defined as the raw unscaled activity coefficients produced by the underlying @@ -289,15 +289,15 @@ class MolalityVPSSTP : public VPStandardStateTP /*! * We calculate the vector of molalities of the species in the phase and * store the result internally: - * \f[ + * @f[ * m_i = \frac{X_i}{1000 * M_o * X_{o,p}} - * \f] + * @f] * where - * - \f$ M_o \f$ is the molecular weight of the solvent - * - \f$ X_o \f$ is the mole fraction of the solvent - * - \f$ X_i \f$ is the mole fraction of the solute. - * - \f$ X_{o,p} = \max (X_{o}^{min}, X_o) \f$ - * - \f$ X_{o}^{min} \f$ = minimum mole fraction of solvent allowed + * - @f$ M_o @f$ is the molecular weight of the solvent + * - @f$ X_o @f$ is the mole fraction of the solvent + * - @f$ X_i @f$ is the mole fraction of the solute. + * - @f$ X_{o,p} = \max (X_{o}^{min}, X_o) @f$ + * - @f$ X_{o}^{min} @f$ = minimum mole fraction of solvent allowed * in the denominator. */ void calcMolalities() const; @@ -305,15 +305,15 @@ class MolalityVPSSTP : public VPStandardStateTP //! This function will return the molalities of the species. /*! * We calculate the vector of molalities of the species in the phase - * \f[ + * @f[ * m_i = \frac{X_i}{1000 * M_o * X_{o,p}} - * \f] + * @f] * where - * - \f$ M_o \f$ is the molecular weight of the solvent - * - \f$ X_o \f$ is the mole fraction of the solvent - * - \f$ X_i \f$ is the mole fraction of the solute. - * - \f$ X_{o,p} = \max (X_{o}^{min}, X_o) \f$ - * - \f$ X_{o}^{min} \f$ = minimum mole fraction of solvent allowed + * - @f$ M_o @f$ is the molecular weight of the solvent + * - @f$ X_o @f$ is the mole fraction of the solvent + * - @f$ X_i @f$ is the mole fraction of the solute. + * - @f$ X_{o,p} = \max (X_{o}^{min}, X_o) @f$ + * - @f$ X_{o}^{min} @f$ = minimum mole fraction of solvent allowed * in the denominator. * * @param molal Output vector of molalities. Length: m_kk. @@ -325,30 +325,30 @@ class MolalityVPSSTP : public VPStandardStateTP * Note, the entry for the solvent is not used. We are supplied with the * molalities of all of the solute species. We then calculate the mole * fractions of all species and update the ThermoPhase object. - * \f[ + * @f[ * m_i = \frac{X_i}{M_o/1000 * X_{o,p}} - * \f] + * @f] * where - * - \f$M_o\f$ is the molecular weight of the solvent - * - \f$X_o\f$ is the mole fraction of the solvent - * - \f$X_i\f$ is the mole fraction of the solute. - * - \f$X_{o,p} = \max(X_o^{min}, X_o)\f$ - * - \f$X_o^{min}\f$ = minimum mole fraction of solvent allowed + * - @f$ M_o @f$ is the molecular weight of the solvent + * - @f$ X_o @f$ is the mole fraction of the solvent + * - @f$ X_i @f$ is the mole fraction of the solute. + * - @f$ X_{o,p} = \max(X_o^{min}, X_o) @f$ + * - @f$ X_o^{min} @f$ = minimum mole fraction of solvent allowed * in the denominator. * * The formulas for calculating mole fractions are - * \f[ + * @f[ * L^{sum} = \frac{1}{\tilde{M}_o X_o} = \frac{1}{\tilde{M}_o} + \sum_{i\ne o} m_i - * \f] + * @f] * Then, - * \f[ + * @f[ * X_o = \frac{1}{\tilde{M}_o L^{sum}} - * \f] - * \f[ + * @f] + * @f[ * X_i = \frac{m_i}{L^{sum}} - * \f] + * @f] * It is currently an error if the solvent mole fraction is attempted to be - * set to a value lower than \f$ X_o^{min} \f$. + * set to a value lower than @f$ X_o^{min} @f$. * * @param molal Input vector of molalities. Length: m_kk. */ @@ -375,9 +375,9 @@ class MolalityVPSSTP : public VPStandardStateTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] The - //! quantity \f$\mu_k^0(T,P)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] The + //! quantity @f$ \mu_k^0(T,P) @f$ is the chemical potential at unit activity, //! which depends only on temperature and pressure. //! @{ @@ -397,9 +397,9 @@ class MolalityVPSSTP : public VPStandardStateTP * consistent with the molality scale. Therefore, this function must return * molality-based activities. * - * \f[ + * @f[ * a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle} - * \f] + * @f] * * This function must be implemented in derived classes. * @@ -415,20 +415,20 @@ class MolalityVPSSTP : public VPStandardStateTP * of the molality-based activity coefficients. * See Denbigh p. 278 for a thorough discussion. * - * The molar-based activity coefficients \f$ \gamma_k \f$ may be calculated - * from the molality-based activity coefficients, \f$ \gamma_k^\triangle \f$ + * The molar-based activity coefficients @f$ \gamma_k @f$ may be calculated + * from the molality-based activity coefficients, @f$ \gamma_k^\triangle @f$ * by the following formula. - * \f[ + * @f[ * \gamma_k = \frac{\gamma_k^\triangle}{X_o} - * \f] + * @f] * * For purposes of establishing a convention, the molar activity coefficient of the * solvent is set equal to the molality-based activity coefficient of the * solvent: * - * \f[ + * @f[ * \gamma_o = \gamma_o^\triangle - * \f] + * @f] * * Derived classes don't need to overload this function. This function is * handled at this level. @@ -452,17 +452,17 @@ class MolalityVPSSTP : public VPStandardStateTP * Activity coefficients for species k may be altered between scales s1 to * s2 using the following formula * - * \f[ + * @f[ * ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) * + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right) - * \f] + * @f] * * where j is any one species. For the NBS scale, j is equal to the Cl- * species and * - * \f[ + * @f[ * ln(\gamma_{Cl-}^{s2}) = \frac{-A_{\phi} \sqrt{I}}{1.0 + 1.5 \sqrt{I}} - * \f] + * @f] * * @param acMolality Output vector containing the molality based activity * coefficients. length: m_kk. @@ -471,9 +471,9 @@ class MolalityVPSSTP : public VPStandardStateTP //! Calculate the osmotic coefficient /*! - * \f[ + * @f[ * \phi = \frac{- ln(a_o)}{\tilde{M}_o \sum_{i \ne o} m_i} - * \f] + * @f] * * Note there are a few of definitions of the osmotic coefficient floating * around. We use the one defined in (Activity Coefficients in Electrolyte diff --git a/include/cantera/thermo/Mu0Poly.h b/include/cantera/thermo/Mu0Poly.h index a85368859a..71529106d3 100644 --- a/include/cantera/thermo/Mu0Poly.h +++ b/include/cantera/thermo/Mu0Poly.h @@ -24,7 +24,7 @@ namespace Cantera * The Mu0Poly class implements a piecewise constant heat capacity * approximation. of the standard state chemical potential of one species at a * single reference pressure. The chemical potential is input as a series of - * (\f$T\f$, \f$ \mu^o(T)\f$) values. The first temperature is assumed to be + * (@f$ T @f$, @f$ \mu^o(T) @f$) values. The first temperature is assumed to be * equal to 298.15 K; however, this may be relaxed in the future. This * information, and an assumption of a constant heat capacity within each * interval is enough to calculate all thermodynamic functions. @@ -32,37 +32,37 @@ namespace Cantera * The piece-wise constant heat capacity is calculated from the change in the * chemical potential over each interval. Once the heat capacity is known, the * other thermodynamic functions may be determined. The basic equation for going - * from temperature point 1 to temperature point 2 are as follows for \f$ T \f$, - * \f$ T_1 <= T <= T_2 \f$ + * from temperature point 1 to temperature point 2 are as follows for @f$ T @f$, + * @f$ T_1 <= T <= T_2 @f$ * - * \f[ + * @f[ * \mu^o(T_1) = h^o(T_1) - T_1 * s^o(T_1) - * \f] - * \f[ + * @f] + * @f[ * \mu^o(T_2) - \mu^o(T_1) = Cp^o(T_1)(T_2 - T_1) - Cp^o(T_1)(T_2)ln(\frac{T_2}{T_1}) - s^o(T_1)(T_2 - T_1) - * \f] - * \f[ + * @f] + * @f[ * s^o(T_2) = s^o(T_1) + Cp^o(T_1)ln(\frac{T_2}{T_1}) - * \f] - * \f[ + * @f] + * @f[ * h^o(T_2) = h^o(T_1) + Cp^o(T_1)(T_2 - T_1) - * \f] + * @f] * - * Within each interval the following relations are used. For \f$ T \f$, \f$ - * T_1 <= T <= T_2 \f$ + * Within each interval the following relations are used. For @f$ T @f$, @f$ + * T_1 <= T <= T_2 @f$ * - * \f[ + * @f[ * \mu^o(T) = \mu^o(T_1) + Cp^o(T_1)(T - T_1) - Cp^o(T_1)(T_2)ln(\frac{T}{T_1}) - s^o(T_1)(T - T_1) - * \f] - * \f[ + * @f] + * @f[ * s^o(T) = s^o(T_1) + Cp^o(T_1)ln(\frac{T}{T_1}) - * \f] - * \f[ + * @f] + * @f[ * h^o(T) = h^o(T_1) + Cp^o(T_1)(T - T_1) - * \f] + * @f] * - * Notes about temperature interpolation for \f$ T < T_1 \f$ and \f$ T > - * T_{npoints} \f$: These are achieved by assuming a constant heat capacity + * Notes about temperature interpolation for @f$ T < T_1 @f$ and @f$ T > + * T_{npoints} @f$: These are achieved by assuming a constant heat capacity * equal to the value in the closest temperature interval. No error is thrown. * * @note In the future, a better assumption about the heat capacity may be @@ -81,23 +81,23 @@ class Mu0Poly: public SpeciesThermoInterpType * @param thigh Maximum temperature * @param pref reference pressure (Pa). * @param coeffs Vector of coefficients used to set the parameters for the - * standard state for species n. There are \f$ 2+npoints*2 - * \f$ coefficients, where \f$ npoints \f$ are the number of + * standard state for species n. There are @f$ 2+npoints*2 + * @f$ coefficients, where @f$ npoints @f$ are the number of * temperature points. Their identity is further broken down: * - coeffs[0] = number of points (integer) - * - coeffs[1] = \f$ h^o(298.15 K) \f$ (J/kmol) - * - coeffs[2] = \f$ T_1 \f$ (Kelvin) - * - coeffs[3] = \f$ \mu^o(T_1) \f$ (J/kmol) - * - coeffs[4] = \f$ T_2 \f$ (Kelvin) - * - coeffs[5] = \f$ \mu^o(T_2) \f$ (J/kmol) - * - coeffs[6] = \f$ T_3 \f$ (Kelvin) - * - coeffs[7] = \f$ \mu^o(T_3) \f$ (J/kmol) + * - coeffs[1] = @f$ h^o(298.15 K) @f$ (J/kmol) + * - coeffs[2] = @f$ T_1 @f$ (Kelvin) + * - coeffs[3] = @f$ \mu^o(T_1) @f$ (J/kmol) + * - coeffs[4] = @f$ T_2 @f$ (Kelvin) + * - coeffs[5] = @f$ \mu^o(T_2) @f$ (J/kmol) + * - coeffs[6] = @f$ T_3 @f$ (Kelvin) + * - coeffs[7] = @f$ \mu^o(T_3) @f$ (J/kmol) * - ........ * . */ Mu0Poly(double tlow, double thigh, double pref, const double* coeffs); - //! Set parameters for \f$ \mu^o(T) \f$ + //! Set parameters for @f$ \mu^o(T) @f$ /*! * Calculates and stores the piecewise linear approximation to the * thermodynamic functions. diff --git a/include/cantera/thermo/Nasa9Poly1.h b/include/cantera/thermo/Nasa9Poly1.h index 2230df04ed..eb0ec52c2b 100644 --- a/include/cantera/thermo/Nasa9Poly1.h +++ b/include/cantera/thermo/Nasa9Poly1.h @@ -29,24 +29,24 @@ namespace Cantera * Individual Species," B. J. McBride, M. J. Zehe, S. Gordon * NASA/TP-2002-211556, Sept. 2002 * - * Nine coefficients \f$(a_0,\dots,a_8)\f$ are used to represent - * \f$ C_p^0(T)\f$, \f$ H^0(T)\f$, and \f$ S^0(T) \f$ as - * polynomials in \f$ T \f$ : - * \f[ + * Nine coefficients @f$ (a_0,\dots,a_8) @f$ are used to represent + * @f$ C_p^0(T) @f$, @f$ H^0(T) @f$, and @f$ S^0(T) @f$ as + * polynomials in @f$ T @f$ : + * @f[ * \frac{C_p^0(T)}{R} = a_0 T^{-2} + a_1 T^{-1} + a_2 + a_3 T * + a_4 T^2 + a_5 T^3 + a_6 T^4 - * \f] + * @f] * - * \f[ + * @f[ * \frac{H^0(T)}{RT} = - a_0 T^{-2} + a_1 \frac{\ln T}{T} + a_2 * + \frac{a_3}{2} T + \frac{a_4}{3} T^2 + \frac{a_5}{4} T^3 + * \frac{a_6}{5} T^4 + \frac{a_7}{T} - * \f] + * @f] * - * \f[ + * @f[ * \frac{s^0(T)}{R} = - \frac{a_0}{2} T^{-2} - a_1 T^{-1} + a_2 \ln T * + a_3 T + \frac{a_4}{2} T^2 + \frac{a_5}{3} T^3 + \frac{a_6}{4} T^4 + a_8 - * \f] + * @f] * * The standard state is assumed to be an ideal gas at the standard pressure of * 1 bar, for gases. For condensed species, the standard state is the pure diff --git a/include/cantera/thermo/NasaPoly1.h b/include/cantera/thermo/NasaPoly1.h index 04f12deb05..cb9902bbed 100644 --- a/include/cantera/thermo/NasaPoly1.h +++ b/include/cantera/thermo/NasaPoly1.h @@ -27,20 +27,20 @@ namespace Cantera * the Chemkin software package, but differs from the form used in the more * recent NASA equilibrium program. * - * Seven coefficients \f$(a_0,\dots,a_6)\f$ are used to represent - * \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as - * polynomials in \f$ T \f$ : - * \f[ + * Seven coefficients @f$ (a_0,\dots,a_6) @f$ are used to represent + * @f$ c_p^0(T) @f$, @f$ h^0(T) @f$, and @f$ s^0(T) @f$ as + * polynomials in @f$ T @f$ : + * @f[ * \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4 - * \f] - * \f[ + * @f] + * @f[ * \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2 * + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}. - * \f] - * \f[ + * @f] + * @f[ * \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2 * + \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6. - * \f] + * @f] * * @ingroup spthermo */ diff --git a/include/cantera/thermo/NasaPoly2.h b/include/cantera/thermo/NasaPoly2.h index 47d3bdb1bf..9df7e2062d 100644 --- a/include/cantera/thermo/NasaPoly2.h +++ b/include/cantera/thermo/NasaPoly2.h @@ -26,20 +26,20 @@ namespace Cantera * the Chemkin software package, but differs from the form used in the more * recent NASA equilibrium program. * - * Seven coefficients \f$(a_0,\dots,a_6)\f$ are used to represent - * \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as - * polynomials in \f$ T \f$ : - * \f[ + * Seven coefficients @f$ (a_0,\dots,a_6) @f$ are used to represent + * @f$ c_p^0(T) @f$, @f$ h^0(T) @f$, and @f$ s^0(T) @f$ as + * polynomials in @f$ T @f$ : + * @f[ * \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4 - * \f] - * \f[ + * @f] + * @f[ * \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2 * + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}. - * \f] - * \f[ + * @f] + * @f[ * \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2 * + \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6. - * \f] + * @f] * * This class is designed specifically for use by the class MultiSpeciesThermo. * diff --git a/include/cantera/thermo/PDSS.h b/include/cantera/thermo/PDSS.h index 9717b7b444..410b3e8b5a 100644 --- a/include/cantera/thermo/PDSS.h +++ b/include/cantera/thermo/PDSS.h @@ -337,9 +337,9 @@ class PDSS //! Return the volumetric thermal expansion coefficient. Units: 1/K. /*! * The thermal expansion coefficient is defined as - * \f[ + * @f[ * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P - * \f] + * @f] */ virtual doublereal thermalExpansionCoeff() const; //! @} diff --git a/include/cantera/thermo/PDSS_IonsFromNeutral.h b/include/cantera/thermo/PDSS_IonsFromNeutral.h index 7da4aeb0bc..391a608fa3 100644 --- a/include/cantera/thermo/PDSS_IonsFromNeutral.h +++ b/include/cantera/thermo/PDSS_IonsFromNeutral.h @@ -52,13 +52,13 @@ class PDSS_IonsFromNeutral : public PDSS_Nondimensional /*! * @copydoc PDSS::gibbs_RT() * - * \f[ + * @f[ * \frac{\mu^o_k}{RT} = \sum_{m}{ \alpha_{m , k} \frac{\mu^o_{m}}{RT}} + ( 1 - \delta_{k,sp}) 2.0 \ln{2.0} - * \f] + * @f] * - * *m* is the neutral molecule species index. \f$ \alpha_{m , k} \f$ is the + * *m* is the neutral molecule species index. @f$ \alpha_{m , k} @f$ is the * stoichiometric coefficient for the neutral molecule, *m*, that creates the - * thermodynamics for the ionic species *k*. A factor \f$ 2.0 \ln{2.0} \f$ + * thermodynamics for the ionic species *k*. A factor @f$ 2.0 \ln{2.0} @f$ * is added to all ions except for the species ionic species, which in this * case is the single anion species, with species index *sp*. */ diff --git a/include/cantera/thermo/PDSS_SSVol.h b/include/cantera/thermo/PDSS_SSVol.h index a3f34f7337..9aaa1ff381 100644 --- a/include/cantera/thermo/PDSS_SSVol.h +++ b/include/cantera/thermo/PDSS_SSVol.h @@ -45,61 +45,61 @@ namespace Cantera * - Temperature polynomial for the standard state volume * - This standard state model is invoked with the keyword "temperature_polynomial". * The standard state volume is considered a function of temperature only. - * \f[ + * @f[ * V^o_k(T,P) = a_0 + a_1 T + a_2 T^2 + a_3 T^3 - * \f] + * @f] * * - Temperature polynomial for the standard state density * - This standard state model is invoked with the keyword "density_temperature_polynomial". * The standard state density, which is the inverse of the volume, * is considered a function of temperature only. - * \f[ + * @f[ * {\rho}^o_k(T,P) = \frac{M_k}{V^o_k(T,P)} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 - * \f] + * @f] * * ## Specification of Species Standard State Properties * * The standard molar Gibbs free energy for species *k* is determined from * the enthalpy and entropy expressions * - * \f[ + * @f[ * G^o_k(T,P) = H^o_k(T,P) - S^o_k(T,P) - * \f] + * @f] * * The enthalpy is calculated mostly from the MultiSpeciesThermo object's enthalpy * evaluator. The dependence on pressure originates from the Maxwell relation * - * \f[ + * @f[ * {\left(\frac{dH^o_k}{dP}\right)}_T = T {\left(\frac{dS^o_k}{dP}\right)}_T + V^o_k - * \f] + * @f] * which is equal to * - * \f[ + * @f[ * {\left(\frac{dH^o_k}{dP}\right)}_T = V^o_k - T {\left(\frac{dV^o_k}{dT}\right)}_P - * \f] + * @f] * * The entropy is calculated mostly from the MultiSpeciesThermo objects entropy * evaluator. The dependence on pressure originates from the Maxwell relation: * - * \f[ + * @f[ * {\left(\frac{dS^o_k}{dP}\right)}_T = - {\left(\frac{dV^o_k}{dT}\right)}_P - * \f] + * @f] * * The standard state constant-pressure heat capacity expression is obtained * from taking the temperature derivative of the Maxwell relation involving the * enthalpy given above to yield an expression for the pressure dependence of * the heat capacity. * - * \f[ + * @f[ * {\left(\frac{d{C}^o_{p,k}}{dP}\right)}_T = - T {\left(\frac{{d}^2{V}^o_k}{{dT}^2}\right)}_T - * \f] + * @f] * * The standard molar Internal Energy for species *k* is determined from the * following relation. * - * \f[ + * @f[ * U^o_k(T,P) = H^o_k(T,P) - p V^o_k - * \f] + * @f] * * An example of the specification of a standard state using a temperature dependent * standard state volume is given in the diff --git a/include/cantera/thermo/PDSS_Water.h b/include/cantera/thermo/PDSS_Water.h index 01ff1d9b24..4ecef0d72e 100644 --- a/include/cantera/thermo/PDSS_Water.h +++ b/include/cantera/thermo/PDSS_Water.h @@ -110,22 +110,22 @@ class PDSS_Water : public PDSS_Molar //! Units: 1/K2. /*! * The thermal expansion coefficient is defined as - * \f[ + * @f[ * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P - * \f] + * @f] */ virtual doublereal dthermalExpansionCoeffdT() const; //! Returns the isothermal compressibility. Units: 1/Pa. /*! * The isothermal compressibility is defined as - * \f[ + * @f[ * \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T - * \f] + * @f] * or - * \f[ + * @f[ * \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T - * \f] + * @f] */ virtual doublereal isothermalCompressibility() const; diff --git a/include/cantera/thermo/PengRobinson.h b/include/cantera/thermo/PengRobinson.h index 78917f6499..3a129d7fab 100644 --- a/include/cantera/thermo/PengRobinson.h +++ b/include/cantera/thermo/PengRobinson.h @@ -49,56 +49,56 @@ class PengRobinson : public MixtureFugacityTP /*! * Since the mass density, temperature, and mass fractions are stored, * this method uses these values to implement the - * mechanical equation of state \f$ P(T, \rho, Y_1, \dots, Y_K) \f$. + * mechanical equation of state @f$ P(T, \rho, Y_1, \dots, Y_K) @f$. * - * \f[ + * @f[ * P = \frac{RT}{v-b_{mix}} * - \frac{\left(\alpha a\right)_{mix}}{v^2 + 2b_{mix}v - b_{mix}^2} - * \f] + * @f] * * where: * - * \f[ + * @f[ * \alpha = \left[ 1 + \kappa \left(1-T_r^{0.5}\right)\right]^2 - * \f] + * @f] * * and * - * \f[ + * @f[ * \kappa = \left(0.37464 + 1.54226\omega - 0.26992\omega^2\right), * \qquad \qquad \text{For } \omega <= 0.491 \\ * * \kappa = \left(0.379642 + 1.487503\omega - 0.164423\omega^2 + 0.016667\omega^3 \right), * \qquad \text{For } \omega > 0.491 - * \f] + * @f] * - * Coefficients \f$ a_{mix}, b_{mix} \f$ and \f$(a \alpha)_{mix}\f$ are calculated as + * Coefficients @f$ a_{mix}, b_{mix} @f$ and @f$ (a \alpha)_{mix} @f$ are calculated as * - * \f[ + * @f[ * a_{mix} = \sum_i \sum_j X_i X_j a_{i, j} = \sum_i \sum_j X_i X_j \sqrt{a_i a_j} - * \f] + * @f] * - * \f[ + * @f[ * b_{mix} = \sum_i X_i b_i - * \f] + * @f] * - * \f[ + * @f[ * {a \alpha}_{mix} = \sum_i \sum_j X_i X_j {a \alpha}_{i, j} * = \sum_i \sum_j X_i X_j \sqrt{a_i a_j} \sqrt{\alpha_i \alpha_j} - * \f] + * @f] */ virtual double pressure() const; //! @} - //! Returns the standard concentration \f$ C^0_k \f$, which is used to + //! Returns the standard concentration @f$ C^0_k @f$, which is used to //! normalize the generalized concentration. /*! * This is defined as the concentration by which the generalized * concentration is normalized to produce the activity. * The ideal gas mixture is considered as the standard or reference state here. * Since the activity for an ideal gas mixture is simply the mole fraction, - * for an ideal gas, \f$ C^0_k = P/\hat R T \f$. + * for an ideal gas, @f$ C^0_k = P/\hat R T @f$. * * @param k Optional parameter indicating the species. The default is to * assume this refers to species 0. @@ -136,7 +136,7 @@ class PengRobinson : public MixtureFugacityTP //! Calculate species-specific critical temperature /*! * The temperature dependent parameter in P-R EoS is calculated as - * \f[ T_{crit} = (0.0778 a)/(0.4572 b R) \f] + * @f[ T_{crit} = (0.0778 a)/(0.4572 b R) @f] * Units: Kelvin * * @param a species-specific coefficients used in P-R EoS @@ -160,8 +160,8 @@ class PengRobinson : public MixtureFugacityTP //! Set the pure fluid interaction parameters for a species /*! * @param species Name of the species - * @param a \f$a\f$ parameter in the Peng-Robinson model [Pa-m^6/kmol^2] - * @param b \f$a\f$ parameter in the Peng-Robinson model [m^3/kmol] + * @param a @f$ a @f$ parameter in the Peng-Robinson model [Pa-m^6/kmol^2] + * @param b @f$ a @f$ parameter in the Peng-Robinson model [m^3/kmol] * @param w acentric factor */ void setSpeciesCoeffs(const std::string& species, double a, double b, @@ -171,7 +171,7 @@ class PengRobinson : public MixtureFugacityTP /*! * @param species_i Name of one species * @param species_j Name of the other species - * @param a \f$a\f$ parameter in the Peng-Robinson model [Pa-m^6/kmol^2] + * @param a @f$ a @f$ parameter in the Peng-Robinson model [Pa-m^6/kmol^2] */ void setBinaryCoeffs(const std::string& species_i, const std::string& species_j, double a); @@ -191,13 +191,13 @@ class PengRobinson : public MixtureFugacityTP // Special functions not inherited from MixtureFugacityTP - //! Calculate temperature derivative \f$d(a \alpha)/dT\f$ + //! Calculate temperature derivative @f$ d(a \alpha)/dT @f$ /*! * These are stored internally. */ double daAlpha_dT() const; - //! Calculate second derivative \f$d^2(a \alpha)/dT^2\f$ + //! Calculate second derivative @f$ d^2(a \alpha)/dT^2 @f$ /*! * These are stored internally. */ @@ -209,21 +209,21 @@ class PengRobinson : public MixtureFugacityTP virtual double thermalExpansionCoeff() const; virtual double soundSpeed() const; - //! Calculate \f$dp/dV\f$ and \f$dp/dT\f$ at the current conditions + //! Calculate @f$ dp/dV @f$ and @f$ dp/dT @f$ at the current conditions /*! * These are stored internally. */ void calculatePressureDerivatives() const; - //! Update the \f$a\f$, \f$b\f$, and \f$\alpha\f$ parameters + //! Update the @f$ a @f$, @f$ b @f$, and @f$ \alpha @f$ parameters /*! - * The \f$a\f$ and the \f$b\f$ parameters depend on the mole fraction and the - * parameter \f$\alpha\f$ depends on the temperature. This function updates + * The @f$ a @f$ and the @f$ b @f$ parameters depend on the mole fraction and the + * parameter @f$ \alpha @f$ depends on the temperature. This function updates * the internal numbers based on the state of the object. */ virtual void updateMixingExpressions(); - //! Calculate the \f$a\f$, \f$b\f$, and \f$\alpha\f$ parameters given the temperature + //! Calculate the @f$ a @f$, @f$ b @f$, and @f$ \alpha @f$ parameters given the temperature /*! * This function doesn't change the internal state of the object, so it is a * const function. It does use the stored mole fractions in the object. @@ -240,19 +240,19 @@ class PengRobinson : public MixtureFugacityTP int solveCubic(double T, double pres, double a, double b, double aAlpha, double Vroot[3]) const; protected: - //! Value of \f$b\f$ in the equation of state + //! Value of @f$ b @f$ in the equation of state /*! * `m_b` is a function of the mole fractions and species-specific b values. */ double m_b = 0.0; - //! Value of \f$a\f$ in the equation of state + //! Value of @f$ a @f$ in the equation of state /*! * `m_a` depends only on the mole fractions. */ double m_a = 0.0; - //! Value of \f$a \alpha\f$ in the equation of state + //! Value of @f$ a \alpha @f$ in the equation of state /*! * `m_aAlpha_mix` is a function of the temperature and the mole fractions. */ diff --git a/include/cantera/thermo/Phase.h b/include/cantera/thermo/Phase.h index de549766b1..e688198404 100644 --- a/include/cantera/thermo/Phase.h +++ b/include/cantera/thermo/Phase.h @@ -47,7 +47,7 @@ class Species; * It also stores an array of species molecular weights, which are used to * convert between mole and mass representations of the composition. For * efficiency in mass/mole conversion, the vector of mass fractions divided - * by molecular weight \f$ Y_k/M_k \f$ is also stored. + * by molecular weight @f$ Y_k/M_k @f$ is also stored. * * Class Phase is not usually used directly. Its primary use is as a base class * for class ThermoPhase. It is not generally necessary to overloaded any of @@ -599,15 +599,15 @@ class Phase //! Elemental mass fraction of element m /*! - * The elemental mass fraction \f$Z_{\mathrm{mass},m}\f$ of element \f$m\f$ + * The elemental mass fraction @f$ Z_{\mathrm{mass},m} @f$ of element @f$ m @f$ * is defined as - * \f[ + * @f[ * Z_{\mathrm{mass},m} = \sum_k \frac{a_{m,k} M_m}{M_k} Y_k - * \f] - * with \f$a_{m,k}\f$ being the number of atoms of element \f$m\f$ in - * species \f$k\f$, \f$M_m\f$ the atomic weight of element \f$m\f$, - * \f$M_k\f$ the molecular weight of species \f$k\f$, and \f$Y_k\f$ - * the mass fraction of species \f$k\f$. + * @f] + * with @f$ a_{m,k} @f$ being the number of atoms of element @f$ m @f$ in + * species @f$ k @f$, @f$ M_m @f$ the atomic weight of element @f$ m @f$, + * @f$ M_k @f$ the molecular weight of species @f$ k @f$, and @f$ Y_k @f$ + * the mass fraction of species @f$ k @f$. * * @param[in] m Index of the element within the phase. If m is outside * the valid range, an exception will be thrown. @@ -618,17 +618,17 @@ class Phase //! Elemental mole fraction of element m /*! - * The elemental mole fraction \f$Z_{\mathrm{mole},m}\f$ of element \f$m\f$ + * The elemental mole fraction @f$ Z_{\mathrm{mole},m} @f$ of element @f$ m @f$ * is the number of atoms of element *m* divided by the total number of * atoms. It is defined as: * - * \f[ + * @f[ * Z_{\mathrm{mole},m} = \frac{\sum_k a_{m,k} X_k} * {\sum_k \sum_j a_{j,k} X_k} - * \f] - * with \f$a_{m,k}\f$ being the number of atoms of element \f$m\f$ in - * species \f$k\f$, \f$\sum_j\f$ being a sum over all elements, and - * \f$X_k\f$ being the mole fraction of species \f$k\f$. + * @f] + * with @f$ a_{m,k} @f$ being the number of atoms of element @f$ m @f$ in + * species @f$ k @f$, @f$ \sum_j @f$ being a sum over all elements, and + * @f$ X_k @f$ being the mole fraction of species @f$ k @f$. * * @param[in] m Index of the element within the phase. If m is outside the * valid range, an exception will be thrown. @@ -685,8 +685,8 @@ class Phase * This method must be overloaded in derived classes. Within %Cantera, the * independent variable is either density or pressure. If the state is * defined by temperature, density, and mass fractions, this method should - * use these values to implement the mechanical equation of state \f$ P(T, - * \rho, Y_1, \dots, Y_K) \f$. Alternatively, it returns a stored value. + * use these values to implement the mechanical equation of state @f$ P(T, + * \rho, Y_1, \dots, Y_K) @f$. Alternatively, it returns a stored value. */ virtual double pressure() const { throw NotImplementedError("Phase::pressure", @@ -758,7 +758,7 @@ class Phase //! @{ //! Evaluate the mole-fraction-weighted mean of an array Q. - //! \f[ \sum_k X_k Q_k. \f] + //! @f[ \sum_k X_k Q_k. @f] //! Q should contain pure-species molar property values. //! @param[in] Q Array of length m_kk that is to be averaged. //! @return mole-fraction-weighted mean of Q @@ -772,7 +772,7 @@ class Phase return m_mmw; } - //! Evaluate \f$ \sum_k X_k \log X_k \f$. + //! Evaluate @f$ \sum_k X_k \log X_k @f$. //! @return The indicated sum. Dimensionless. doublereal sum_xlogx() const; diff --git a/include/cantera/thermo/PlasmaPhase.h b/include/cantera/thermo/PlasmaPhase.h index 8dbe7cebb9..6903a3b114 100644 --- a/include/cantera/thermo/PlasmaPhase.h +++ b/include/cantera/thermo/PlasmaPhase.h @@ -24,25 +24,25 @@ namespace Cantera * distribution with isotropic-velocity model. The generalized electron * energy distribution for isotropic-velocity distribution can be * expressed as [1,2], - * \f[ + * @f[ * f(\epsilon) = c_1 \frac{\sqrt{\epsilon}}{\epsilon_m^{3/2}} * \exp(-c_2 (\frac{\epsilon}{\epsilon_m})^x), - * \f] - * where \f$ x = 1 \f$ and \f$ x = 2 \f$ correspond to the Maxwellian and + * @f] + * where @f$ x = 1 @f$ and @f$ x = 2 @f$ correspond to the Maxwellian and * Druyvesteyn (default) electron energy distribution, respectively. - * \f$ \epsilon_m = 3/2 T_e \f$ [eV] (mean electron energy). The second + * @f$ \epsilon_m = 3/2 T_e @f$ [eV] (mean electron energy). The second * method uses setDiscretizedElectronEnergyDist() to manually set electron * energy distribution and calculate electron temperature from mean electron * energy, which is calculated as [3], - * \f[ + * @f[ * \epsilon_m = \int_0^{\infty} \epsilon^{3/2} f(\epsilon) d\epsilon, - * \f] + * @f] * which can be calculated using trapezoidal rule, - * \f[ + * @f[ * \epsilon_m = \sum_i (\epsilon^{5/2}_{i+1} - \epsilon^{5/2}_i) * (f(\epsilon_{i+1}) + f(\epsilon_i)) / 2, - * \f] - * where \f$ i \f$ is the index of energy levels. + * @f] + * where @f$ i @f$ is the index of energy levels. * * For references, see Gudmundsson @cite gudmundsson2001; Khalilpour and Foroutan * @cite khalilpour2020; Hagelaar and Pitchford @cite hagelaar2005, and BOLOS @@ -108,7 +108,7 @@ class PlasmaPhase: public IdealGasPhase } //! Set the shape factor of isotropic electron energy distribution. - //! Note that \f$ x = 1 \f$ and \f$ x = 2 \f$ correspond to the + //! Note that @f$ x = 1 @f$ and @f$ x = 2 @f$ correspond to the //! Maxwellian and Druyvesteyn distribution, respectively. //! @param x The shape factor void setIsotropicShapeFactor(double x); @@ -180,7 +180,7 @@ class PlasmaPhase: public IdealGasPhase /** * Electron pressure. Units: Pa. - * \f[P = n_{k_e} R T_e\f] + * @f[P = n_{k_e} R T_e @f] */ virtual double electronPressure() const { return GasConstant * concentration(m_electronSpeciesIndex) * @@ -200,11 +200,11 @@ class PlasmaPhase: public IdealGasPhase //! Return the Molar enthalpy. Units: J/kmol. /*! * For an ideal gas mixture with additional electron, - * \f[ + * @f[ * \hat h(T) = \sum_{k \neq k_e} X_k \hat h^0_k(T) + X_{k_e} \hat h^0_{k_e}(T_e), - * \f] + * @f] * and is a function only of temperature. The standard-state pure-species - * enthalpies \f$ \hat h^0_k(T) \f$ are computed by the species + * enthalpies @f$ \hat h^0_k(T) @f$ are computed by the species * thermodynamic property manager. * * \see MultiSpeciesThermo diff --git a/include/cantera/thermo/RedlichKisterVPSSTP.h b/include/cantera/thermo/RedlichKisterVPSSTP.h index 70a318836d..ab52a61d1e 100644 --- a/include/cantera/thermo/RedlichKisterVPSSTP.h +++ b/include/cantera/thermo/RedlichKisterVPSSTP.h @@ -41,191 +41,191 @@ namespace Cantera * the generalization of the Redlich-Kister formulation for a phase that has * more than 2 species. * - * \f[ + * @f[ * G^E = \sum_{i} G^E_{i} - * \f] + * @f] * * where * - * \f[ + * @f[ * G^E_{i} = n X_{Ai} X_{Bi} \sum_m \left( A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right) - * \f] + * @f] * * where n is the total moles in the solution and where we can break down the Gibbs free * energy contributions into enthalpy and entropy contributions by defining - * \f$ A^i_m = H^i_m - T S^i_m \f$ : + * @f$ A^i_m = H^i_m - T S^i_m @f$ : * - * \f[ + * @f[ * H^E_i = n X_{Ai} X_{Bi} \sum_m \left( H^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right) - * \f] + * @f] * - * \f[ + * @f[ * S^E_i = n X_{Ai} X_{Bi} \sum_m \left( S^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right) - * \f] + * @f] * * The activity of a species defined in the phase is given by an excess Gibbs free * energy formulation: * - * \f[ + * @f[ * a_k = \gamma_k X_k - * \f] + * @f] * * where * - * \f[ + * @f[ * R T \ln( \gamma_k )= \frac{d(n G^E)}{d(n_k)}\Bigg|_{n_i} - * \f] + * @f] * * Taking the derivatives results in the following expression - * \f[ + * @f[ * R T \ln( \gamma_k )= \sum_i \delta_{Ai,k} (1 - X_{Ai}) X_{Bi} \sum_m \left( A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right) * + \sum_i \delta_{Ai,k} X_{Ai} X_{Bi} \sum_m \left( A^{i}_0 + A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^{m-1} (1 - X_{Ai} + X_{Bi}) \right) - * \f] + * @f] * * Evaluating thermodynamic properties requires the following derivatives of - * \f$ \ln(\gamma_k) \f$: + * @f$ \ln(\gamma_k) @f$: * - * \f[ + * @f[ * \frac{d \ln( \gamma_k )}{dT} = - \frac{1}{RT^2} \left( \sum_i \delta_{Ai,k} (1 - X_{Ai}) X_{Bi} \sum_m \left( H^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right) * + \sum_i \delta_{Ai,k} X_{Ai} X_{Bi} \sum_m \left( H^{i}_0 + H^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^{m-1} (1 - X_{Ai} + X_{Bi}) \right) \right) - * \f] + * @f] * * and * - * \f[ + * @f[ * \frac{d^2 \ln( \gamma_k )}{dT^2} = -\frac{2}{T} \frac{d \ln( \gamma_k )}{dT} - * \f] + * @f] * * This object inherits from the class VPStandardStateTP. Therefore, the * specification and calculation of all standard state and reference state * values are handled at that level. Various functional forms for the standard * state are permissible. The chemical potential for species *k* is equal to * - * \f[ + * @f[ * \mu_k(T,P) = \mu^o_k(T, P) + R T \ln(\gamma_k X_k) - * \f] + * @f] * * The partial molar entropy for species *k* is given by the following relation, * - * \f[ + * @f[ * \tilde{s}_k(T,P) = s^o_k(T,P) - R \ln( \gamma_k X_k ) * - R T \frac{d \ln(\gamma_k) }{dT} - * \f] + * @f] * * The partial molar enthalpy for species *k* is given by * - * \f[ + * @f[ * \tilde{h}_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - * \f] + * @f] * * The partial molar volume for species *k* is * - * \f[ + * @f[ * \tilde V_k(T,P) = V^o_k(T,P) + R T \frac{d \ln(\gamma_k) }{dP} - * \f] + * @f] * * The partial molar Heat Capacity for species *k* is * - * \f[ + * @f[ * \tilde{C}_{p,k}(T,P) = C^o_{p,k}(T,P) - 2 R T \frac{d \ln( \gamma_k )}{dT} * - R T^2 \frac{d^2 \ln(\gamma_k) }{{dT}^2} = C^o_{p,k}(T,P) - * \f] + * @f] * * ## Application within Kinetics Managers * - * \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k / C^s_k, \f$ where - * \f$ C^s_k \f$ is a standard concentration defined below and \f$ a_k \f$ are + * @f$ C^a_k @f$ are defined such that @f$ a_k = C^a_k / C^s_k, @f$ where + * @f$ C^s_k @f$ is a standard concentration defined below and @f$ a_k @f$ are * activities used in the thermodynamic functions. These activity (or * generalized) concentrations are used by kinetics manager classes to compute * the forward and reverse rates of elementary reactions. The activity - * concentration,\f$ C^a_k \f$,is given by the following expression. + * concentration,@f$ C^a_k @f$,is given by the following expression. * - * \f[ + * @f[ * C^a_k = C^s_k X_k = \frac{P}{R T} X_k - * \f] + * @f] * * The standard concentration for species *k* is independent of *k* and equal to * - * \f[ + * @f[ * C^s_k = C^s = \frac{P}{R T} - * \f] + * @f] * * For example, a bulk-phase binary gas reaction between species j and k, * producing a new gas species l would have the following equation for its rate - * of progress variable, \f$ R^1 \f$, which has units of kmol m-3 s-1. + * of progress variable, @f$ R^1 @f$, which has units of kmol m-3 s-1. * - * \f[ + * @f[ * R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k) - * \f] + * @f] * where - * \f[ + * @f[ * C_j^a = C^s a_j \mbox{\quad and \quad} C_k^a = C^s a_k - * \f] + * @f] * - * \f$ C_j^a \f$ is the activity concentration of species j, and \f$ C_k^a \f$ - * is the activity concentration of species k. \f$ C^s \f$ is the standard - * concentration. \f$ a_j \f$ is the activity of species j which is equal to the + * @f$ C_j^a @f$ is the activity concentration of species j, and @f$ C_k^a @f$ + * is the activity concentration of species k. @f$ C^s @f$ is the standard + * concentration. @f$ a_j @f$ is the activity of species j which is equal to the * mole fraction of j. * * The reverse rate constant can then be obtained from the law of microscopic * reversibility and the equilibrium expression for the system. * - * \f[ + * @f[ * \frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) - * \f] + * @f] * - * \f$ K_a^{o,1} \f$ is the dimensionless form of the equilibrium constant, - * associated with the pressure dependent standard states \f$ \mu^o_l(T,P) \f$ - * and their associated activities, \f$ a_l \f$, repeated here: + * @f$ K_a^{o,1} @f$ is the dimensionless form of the equilibrium constant, + * associated with the pressure dependent standard states @f$ \mu^o_l(T,P) @f$ + * and their associated activities, @f$ a_l @f$, repeated here: * - * \f[ + * @f[ * \mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l) - * \f] + * @f] * * We can switch over to expressing the equilibrium constant in terms of the * reference state chemical potentials * - * \f[ + * @f[ * K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P} - * \f] + * @f] * - * The concentration equilibrium constant, \f$ K_c \f$, may be obtained by + * The concentration equilibrium constant, @f$ K_c @f$, may be obtained by * changing over to activity concentrations. When this is done: * - * \f[ + * @f[ * \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = * \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT} - * \f] + * @f] * - * %Kinetics managers will calculate the concentration equilibrium constant, \f$ - * K_c \f$, using the second and third part of the above expression as a + * %Kinetics managers will calculate the concentration equilibrium constant, @f$ + * K_c @f$, using the second and third part of the above expression as a * definition for the concentration equilibrium constant. * * For completeness, the pressure equilibrium constant may be obtained as well * - * \f[ + * @f[ * \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) - * \f] + * @f] * - * \f$ K_p \f$ is the simplest form of the equilibrium constant for ideal gases. + * @f$ K_p @f$ is the simplest form of the equilibrium constant for ideal gases. * However, it isn't necessarily the simplest form of the equilibrium constant - * for other types of phases; \f$ K_c \f$ is used instead because it is + * for other types of phases; @f$ K_c @f$ is used instead because it is * completely general. * * The reverse rate of progress may be written down as - * \f[ + * @f[ * R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l) - * \f] + * @f] * * where we can use the concept of microscopic reversibility to write the * reverse rate constant in terms of the forward rate constant and the - * concentration equilibrium constant, \f$ K_c \f$. + * concentration equilibrium constant, @f$ K_c @f$. * - * \f[ + * @f[ * k^{-1} = k^1 K^1_c - * \f] + * @f] * - * \f$k^{-1} \f$ has units of s-1. + * @f$ k^{-1} @f$ has units of s-1. * * @ingroup thermoprops */ @@ -257,9 +257,9 @@ class RedlichKisterVPSSTP : public GibbsExcessVPSSTP //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is - //! related to the chemical potential by \f[ \mu_k = \mu_k^0(T) - //! + \hat R T \log a_k. \f] The quantity \f$\mu_k^0(T,P)\f$ is + //! The activity @f$ a_k @f$ of a species in solution is + //! related to the chemical potential by @f[ \mu_k = \mu_k^0(T) + //! + \hat R T \log a_k. @f] The quantity @f$ \mu_k^0(T,P) @f$ is //! the chemical potential at unit activity, which depends only //! on temperature and pressure. //! @{ @@ -281,9 +281,9 @@ class RedlichKisterVPSSTP : public GibbsExcessVPSSTP * state enthalpies modified by the derivative of the molality-based * activity coefficient wrt temperature * - * \f[ + * @f[ * \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - * \f] + * @f] * * @param hbar Vector of returned partial molar enthalpies * (length m_kk, units = J/kmol) @@ -297,10 +297,10 @@ class RedlichKisterVPSSTP : public GibbsExcessVPSSTP * state entropies modified by the derivative of the activity coefficient * with respect to temperature: * - * \f[ + * @f[ * \bar s_k(T,P) = s^o_k(T,P) - R \ln( \gamma_k X_k) * - R T \frac{d \ln(\gamma_k) }{dT} - * \f] + * @f] * * @param sbar Vector of returned partial molar entropies * (length m_kk, units = J/kmol/K) @@ -315,9 +315,9 @@ class RedlichKisterVPSSTP : public GibbsExcessVPSSTP * For this phase, the partial molar heat capacities are equal to the standard * state heat capacities: * - * \f[ + * @f[ * \tilde{C}_{p,k}(T,P) = C^o_{p,k}(T,P) - * \f] + * @f] * * @param cpbar Vector of returned partial molar heat capacities * (length m_kk, units = J/kmol/K) diff --git a/include/cantera/thermo/RedlichKwongMFTP.h b/include/cantera/thermo/RedlichKwongMFTP.h index 8f33be3faf..5b550cb982 100644 --- a/include/cantera/thermo/RedlichKwongMFTP.h +++ b/include/cantera/thermo/RedlichKwongMFTP.h @@ -45,11 +45,11 @@ class RedlichKwongMFTP : public MixtureFugacityTP /*! * Since the mass density, temperature, and mass fractions are stored, * this method uses these values to implement the - * mechanical equation of state \f$ P(T, \rho, Y_1, \dots, Y_K) \f$. + * mechanical equation of state @f$ P(T, \rho, Y_1, \dots, Y_K) @f$. * - * \f[ + * @f[ * P = \frac{RT}{v-b_{mix}} - \frac{a_{mix}}{T^{0.5} v \left( v + b_{mix} \right) } - * \f] + * @f] */ virtual doublereal pressure() const; @@ -57,14 +57,14 @@ class RedlichKwongMFTP : public MixtureFugacityTP public: - //! Returns the standard concentration \f$ C^0_k \f$, which is used to + //! Returns the standard concentration @f$ C^0_k @f$, which is used to //! normalize the generalized concentration. /*! * This is defined as the concentration by which the generalized * concentration is normalized to produce the activity. In many cases, this * quantity will be the same for all species in a phase. Since the activity * for an ideal gas mixture is simply the mole fraction, for an ideal gas - * \f$ C^0_k = P/\hat R T \f$. + * @f$ C^0_k = P/\hat R T @f$. * * @param k Optional parameter indicating the species. The default is to * assume this refers to species 0. @@ -90,7 +90,7 @@ class RedlichKwongMFTP : public MixtureFugacityTP //! Get the array of non-dimensional species chemical potentials. //! These are partial molar Gibbs free energies. /*! - * \f$ \mu_k / \hat R T \f$. + * @f$ \mu_k / \hat R T @f$. * Units: unitless * * We close the loop on this function, here, calling getChemPotentials() and @@ -130,7 +130,7 @@ class RedlichKwongMFTP : public MixtureFugacityTP /*! * The "a" parameter for species *i* in the Redlich-Kwong model is assumed * to be a linear function of temperature: - * \f[ a = a_0 + a_1 T \f] + * @f[ a = a_0 + a_1 T @f] * * @param species Name of the species * @param a0 constant term in the expression for the "a" parameter @@ -146,10 +146,10 @@ class RedlichKwongMFTP : public MixtureFugacityTP /*! * The "a" parameter for interactions between species *i* and *j* is * assumed by default to be computed as: - * \f[ a_{ij} = \sqrt(a_{i,0} a_{j,0}) + \sqrt(a_{i,1} a_{j,1}) T \f] + * @f[ a_{ij} = \sqrt(a_{i,0} a_{j,0}) + \sqrt(a_{i,1} a_{j,1}) T @f] * * This function overrides the defaults with the specified parameters: - * \f[ a_{ij} = a_{ij,0} + a_{ij,1} T \f] + * @f[ a_{ij} = a_{ij,0} + a_{ij,1} T @f] * * @param species_i Name of one species * @param species_j Name of the other species diff --git a/include/cantera/thermo/ShomatePoly.h b/include/cantera/thermo/ShomatePoly.h index ce5c4b5229..e7755da815 100644 --- a/include/cantera/thermo/ShomatePoly.h +++ b/include/cantera/thermo/ShomatePoly.h @@ -22,30 +22,30 @@ namespace Cantera //! The Shomate polynomial parameterization for one temperature range for one //! species /*! - * Seven coefficients \f$(A,\dots,G)\f$ are used to represent - * \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as - * polynomials in the temperature, \f$ T \f$ : + * Seven coefficients @f$ (A,\dots,G) @f$ are used to represent + * @f$ c_p^0(T) @f$, @f$ h^0(T) @f$, and @f$ s^0(T) @f$ as + * polynomials in the temperature, @f$ T @f$ : * - * \f[ + * @f[ * \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2} - * \f] - * \f[ + * @f] + * @f[ * \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3} * + \frac{D t^4}{4} - \frac{E}{t} + F. - * \f] - * \f[ + * @f] + * @f[ * \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2} * + \frac{D t^3}{3} - \frac{E}{2t^2} + G. - * \f] + * @f] * * In the above expressions, the thermodynamic polynomials are expressed in - * dimensional units, but the temperature,\f$ t \f$, is divided by 1000. The + * dimensional units, but the temperature,@f$ t @f$, is divided by 1000. The * following dimensions are assumed in the above expressions: * - * - \f$ \tilde{c}_p^0(T)\f$ = Heat Capacity (J/gmol*K) - * - \f$ \tilde{h}^0(T) \f$ = standard Enthalpy (kJ/gmol) - * - \f$ \tilde{s}^0(T) \f$= standard Entropy (J/gmol*K) - * - \f$ t \f$= temperature (K) / 1000. + * - @f$ \tilde{c}_p^0(T) @f$ = Heat Capacity (J/gmol*K) + * - @f$ \tilde{h}^0(T) @f$ = standard Enthalpy (kJ/gmol) + * - @f$ \tilde{s}^0(T) @f$= standard Entropy (J/gmol*K) + * - @f$ t @f$= temperature (K) / 1000. * * For more information about Shomate polynomials, see the NIST website, * http://webbook.nist.gov/ @@ -69,7 +69,7 @@ class ShomatePoly : public SpeciesThermoInterpType * the parameters for the species standard state. * * See the class description for the polynomial representation of the - * thermo functions in terms of \f$ A, \dots, G \f$. + * thermo functions in terms of @f$ A, \dots, G @f$. */ ShomatePoly(double tlow, double thigh, double pref, const double* coeffs) : SpeciesThermoInterpType(tlow, thigh, pref), @@ -195,30 +195,30 @@ class ShomatePoly : public SpeciesThermoInterpType //! The Shomate polynomial parameterization for two temperature ranges for one //! species /*! - * Seven coefficients \f$(A,\dots,G)\f$ are used to represent - * \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as - * polynomials in the temperature, \f$ T \f$, in one temperature region: + * Seven coefficients @f$ (A,\dots,G) @f$ are used to represent + * @f$ c_p^0(T) @f$, @f$ h^0(T) @f$, and @f$ s^0(T) @f$ as + * polynomials in the temperature, @f$ T @f$, in one temperature region: * - * \f[ + * @f[ * \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2} - * \f] - * \f[ + * @f] + * @f[ * \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3} * + \frac{D t^4}{4} - \frac{E}{t} + F. - * \f] - * \f[ + * @f] + * @f[ * \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2} * + \frac{D t^3}{3} - \frac{E}{2t^2} + G. - * \f] + * @f] * * In the above expressions, the thermodynamic polynomials are expressed - * in dimensional units, but the temperature,\f$ t \f$, is divided by 1000. The + * in dimensional units, but the temperature,@f$ t @f$, is divided by 1000. The * following dimensions are assumed in the above expressions: * - * - \f$ \tilde{c}_p^0(T)\f$ = Heat Capacity (J/gmol*K) - * - \f$ \tilde{h}^0(T) \f$ = standard Enthalpy (kJ/gmol) - * - \f$ \tilde{s}^0(T) \f$= standard Entropy (J/gmol*K) - * - \f$ t \f$= temperature (K) / 1000. + * - @f$ \tilde{c}_p^0(T) @f$ = Heat Capacity (J/gmol*K) + * - @f$ \tilde{h}^0(T) @f$ = standard Enthalpy (kJ/gmol) + * - @f$ \tilde{s}^0(T) @f$= standard Entropy (J/gmol*K) + * - @f$ t @f$= temperature (K) / 1000. * * For more information about Shomate polynomials, see the NIST website, * http://webbook.nist.gov/ diff --git a/include/cantera/thermo/SingleSpeciesTP.h b/include/cantera/thermo/SingleSpeciesTP.h index 5b7bf778b1..5e124cce4d 100644 --- a/include/cantera/thermo/SingleSpeciesTP.h +++ b/include/cantera/thermo/SingleSpeciesTP.h @@ -84,9 +84,9 @@ class SingleSpeciesTP : public ThermoPhase //! @} //! @name Activities, Standard State, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f] - //! The quantity \f$\mu_k^0(T)\f$ is the chemical potential at unit activity, + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. @f] + //! The quantity @f$ \mu_k^0(T) @f$ is the chemical potential at unit activity, //! which depends only on temperature. //! @{ @@ -119,7 +119,7 @@ class SingleSpeciesTP : public ThermoPhase /*! * These are the phase, partial molar, and the standard state dimensionless * chemical potentials. - * \f$ \mu_k / \hat R T \f$. + * @f$ \mu_k / \hat R T @f$. * * Units: unitless * @@ -133,7 +133,7 @@ class SingleSpeciesTP : public ThermoPhase /*! * These are the phase, partial molar, and the standard state chemical * potentials. - * \f$ \mu(T,P) = \mu^0_k(T,P) \f$. + * @f$ \mu(T,P) = \mu^0_k(T,P) @f$. * * @param mu On return, Contains the chemical potential of the single * species and the phase. Units are J / kmol . Length = 1 @@ -142,7 +142,7 @@ class SingleSpeciesTP : public ThermoPhase //! Get the species partial molar enthalpies. Units: J/kmol. /*! - * These are the phase enthalpies. \f$ h_k \f$. + * These are the phase enthalpies. @f$ h_k @f$. * * @param hbar Output vector of species partial molar enthalpies. * Length: 1. units are J/kmol. @@ -151,7 +151,7 @@ class SingleSpeciesTP : public ThermoPhase //! Get the species partial molar internal energies. Units: J/kmol. /*! - * These are the phase internal energies. \f$ u_k \f$. + * These are the phase internal energies. @f$ u_k @f$. * * @param ubar On return, Contains the internal energy of the single species * and the phase. Units are J / kmol . Length = 1 @@ -160,7 +160,7 @@ class SingleSpeciesTP : public ThermoPhase //! Get the species partial molar entropy. Units: J/kmol K. /*! - * This is the phase entropy. \f$ s(T,P) = s_o(T,P) \f$. + * This is the phase entropy. @f$ s(T,P) = s_o(T,P) @f$. * * @param sbar On return, Contains the entropy of the single species and the * phase. Units are J / kmol / K . Length = 1 @@ -169,7 +169,7 @@ class SingleSpeciesTP : public ThermoPhase //! Get the species partial molar Heat Capacities. Units: J/ kmol /K. /*! - * This is the phase heat capacity. \f$ Cp(T,P) = Cp_o(T,P) \f$. + * This is the phase heat capacity. @f$ Cp(T,P) = Cp_o(T,P) @f$. * * @param cpbar On return, Contains the heat capacity of the single species * and the phase. Units are J / kmol / K . Length = 1 @@ -178,7 +178,7 @@ class SingleSpeciesTP : public ThermoPhase //! Get the species partial molar volumes. Units: m^3/kmol. /*! - * This is the phase molar volume. \f$ V(T,P) = V_o(T,P) \f$. + * This is the phase molar volume. @f$ V(T,P) = V_o(T,P) @f$. * * @param vbar On return, Contains the molar volume of the single species * and the phase. Units are m^3 / kmol. Length = 1 diff --git a/include/cantera/thermo/StoichSubstance.h b/include/cantera/thermo/StoichSubstance.h index 689c3fbaf8..b902ad0edf 100644 --- a/include/cantera/thermo/StoichSubstance.h +++ b/include/cantera/thermo/StoichSubstance.h @@ -33,26 +33,26 @@ namespace Cantera * * For an incompressible, stoichiometric substance, the molar internal energy is * independent of pressure. Since the thermodynamic properties are specified by - * giving the standard-state enthalpy, the term \f$ P_0 \hat v\f$ is subtracted + * giving the standard-state enthalpy, the term @f$ P_0 \hat v @f$ is subtracted * from the specified molar enthalpy to compute the molar internal energy. The * entropy is assumed to be independent of the pressure. * * The enthalpy function is given by the following relation. * - * \f[ + * @f[ * h^o_k(T,P) = * h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right) - * \f] + * @f] * * For an incompressible, stoichiometric substance, the molar internal energy is * independent of pressure. Since the thermodynamic properties are specified by - * giving the standard-state enthalpy, the term \f$ P_{ref} \tilde v\f$ is + * giving the standard-state enthalpy, the term @f$ P_{ref} \tilde v @f$ is * subtracted from the specified reference molar enthalpy to compute the molar * internal energy. * - * \f[ + * @f[ * u^o_k(T,P) = h^{ref}_k(T) - P_{ref} \tilde v - * \f] + * @f] * * The standard state heat capacity and entropy are independent of pressure. The * standard state Gibbs free energy is obtained from the enthalpy and entropy @@ -73,12 +73,12 @@ namespace Cantera * An example of a reaction using this is a sticking coefficient reaction of a * substance in an ideal gas phase on a surface with a bulk phase species in * this phase. In this case, the rate of progress for this reaction, - * \f$ R_s \f$, may be expressed via the following equation: - * \f[ + * @f$ R_s @f$, may be expressed via the following equation: + * @f[ * R_s = k_s C_{gas} - * \f] - * where the units for \f$ R_s \f$ are kmol m-2 s-1. \f$ C_{gas} \f$ has units - * of kmol m-3. Therefore, the kinetic rate constant, \f$ k_s \f$, has units of + * @f] + * where the units for @f$ R_s @f$ are kmol m-2 s-1. @f$ C_{gas} @f$ has units + * of kmol m-3. Therefore, the kinetic rate constant, @f$ k_s @f$, has units of * m s-1. Nowhere does the concentration of the bulk phase appear in the rate * constant expression, since it's a stoichiometric phase and the activity is * always equal to 1.0. @@ -141,8 +141,8 @@ class StoichSubstance : public SingleSpeciesTP //! This method returns an array of generalized concentrations /*! - * \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k / C^0_k, \f$ where - * \f$ C^0_k \f$ is a standard concentration defined below and \f$ a_k \f$ + * @f$ C^a_k @f$ are defined such that @f$ a_k = C^a_k / C^0_k, @f$ where + * @f$ C^0_k @f$ is a standard concentration defined below and @f$ a_k @f$ * are activities used in the thermodynamic functions. These activity (or * generalized) concentrations are used by kinetics manager classes to * compute the forward and reverse rates of elementary reactions. @@ -158,7 +158,7 @@ class StoichSubstance : public SingleSpeciesTP //! Return the standard concentration for the kth species /*! - * The standard concentration \f$ C^0_k \f$ used to normalize the activity + * The standard concentration @f$ C^0_k @f$ used to normalize the activity * (that is, generalized) concentration. This phase assumes that the kinetics * operator works on an dimensionless basis. Thus, the standard * concentration is equal to 1.0. @@ -178,7 +178,7 @@ class StoichSubstance : public SingleSpeciesTP * potential expression, and therefore the standard chemical potential and * the chemical potential are both equal to the molar Gibbs function. * - * These are the standard state chemical potentials \f$ \mu^0_k(T,P) \f$. + * These are the standard state chemical potentials @f$ \mu^0_k(T,P) @f$. * The values are evaluated at the current temperature and pressure of the * solution * @@ -202,7 +202,7 @@ class StoichSubstance : public SingleSpeciesTP * For an incompressible, stoichiometric substance, the molar internal * energy is independent of pressure. Since the thermodynamic properties * are specified by giving the standard-state enthalpy, the term - * \f$ P_{ref} \hat v\f$ is subtracted from the specified reference molar + * @f$ P_{ref} \hat v @f$ is subtracted from the specified reference molar * enthalpy to compute the standard state molar internal energy. * * @param urt output vector of nondimensional standard state diff --git a/include/cantera/thermo/SurfPhase.h b/include/cantera/thermo/SurfPhase.h index 0efacdc970..8940e56cef 100644 --- a/include/cantera/thermo/SurfPhase.h +++ b/include/cantera/thermo/SurfPhase.h @@ -24,7 +24,7 @@ namespace Cantera * defined to occupy one or more sites. The surface species are assumed to be * independent, and thus the species form an ideal solution. * - * The density of surface sites is given by the variable \f$ n_0 \f$, + * The density of surface sites is given by the variable @f$ n_0 @f$, * which has SI units of kmol m-2. * * ## Specification of Species Standard State Properties @@ -40,9 +40,9 @@ namespace Cantera * Therefore, The standard state internal energy for species *k* is equal to the * enthalpy for species *k*. * - * \f[ + * @f[ * u^o_k = h^o_k - * \f] + * @f] * * Also, the standard state chemical potentials, entropy, and heat capacities * are independent of pressure. The standard state Gibbs free energy is obtained @@ -51,43 +51,43 @@ namespace Cantera * ## Specification of Solution Thermodynamic Properties * * The activity of species defined in the phase is given by - * \f[ + * @f[ * a_k = \theta_k - * \f] + * @f] * * The chemical potential for species *k* is equal to - * \f[ + * @f[ * \mu_k(T,P) = \mu^o_k(T) + R T \log(\theta_k) - * \f] + * @f] * * Pressure is defined as an independent variable in this phase. However, it has * no effect on any quantities, as the molar concentration is a constant. * * The internal energy for species k is equal to the enthalpy for species *k* - * \f[ + * @f[ * u_k = h_k - * \f] + * @f] * * The entropy for the phase is given by the following relation, which is * independent of the pressure: * - * \f[ + * @f[ * s_k(T,P) = s^o_k(T) - R \log(\theta_k) - * \f] + * @f] * * ## Application within Kinetics Managers * - * The activity concentration,\f$ C^a_k \f$, used by the kinetics manager, is equal to - * the actual concentration, \f$ C^s_k \f$, and is given by the following + * The activity concentration,@f$ C^a_k @f$, used by the kinetics manager, is equal to + * the actual concentration, @f$ C^s_k @f$, and is given by the following * expression. - * \f[ + * @f[ * C^a_k = C^s_k = \frac{\theta_k n_0}{s_k} - * \f] + * @f] * * The standard concentration for species *k* is: - * \f[ + * @f[ * C^0_k = \frac{n_0}{s_k} - * \f] + * @f] * * An example phase definition is given in the * YAML API Reference. @@ -117,11 +117,11 @@ class SurfPhase : public ThermoPhase //! Return the Molar Enthalpy. Units: J/kmol. /*! * For an ideal solution, - * \f[ + * @f[ * \hat h(T,P) = \sum_k X_k \hat h^0_k(T), - * \f] + * @f] * and is a function only of temperature. The standard-state pure-species - * Enthalpies \f$ \hat h^0_k(T) \f$ are computed by the species + * Enthalpies @f$ \hat h^0_k(T) @f$ are computed by the species * thermodynamic property manager. * * \see MultiSpeciesThermo @@ -137,9 +137,9 @@ class SurfPhase : public ThermoPhase //! Return the Molar Entropy. Units: J/kmol-K /** - * \f[ + * @f[ * \hat s(T,P) = \sum_k X_k (\hat s^0_k(T) - R \log(\theta_k)) - * \f] + * @f] */ virtual doublereal entropy_mole() const; @@ -155,21 +155,21 @@ class SurfPhase : public ThermoPhase //! Return a vector of activity concentrations for each species /*! - * For this phase the activity concentrations,\f$ C^a_k \f$, are defined to - * be equal to the actual concentrations, \f$ C^s_k \f$. Activity + * For this phase the activity concentrations,@f$ C^a_k @f$, are defined to + * be equal to the actual concentrations, @f$ C^s_k @f$. Activity * concentrations are * - * \f[ + * @f[ * C^a_k = C^s_k = \frac{\theta_k n_0}{s_k} - * \f] + * @f] * - * where \f$ \theta_k \f$ is the surface site fraction for species k, - * \f$ n_0 \f$ is the surface site density for the phase, and - * \f$ s_k \f$ is the surface size of species k. + * where @f$ \theta_k @f$ is the surface site fraction for species k, + * @f$ n_0 @f$ is the surface site density for the phase, and + * @f$ s_k @f$ is the surface size of species k. * - * \f$ C^a_k\f$ that are defined such that \f$ a_k = C^a_k / C^0_k, \f$ - * where \f$ C^0_k \f$ is a standard concentration defined below and \f$ a_k - * \f$ are activities used in the thermodynamic functions. These activity + * @f$ C^a_k @f$ that are defined such that @f$ a_k = C^a_k / C^0_k, @f$ + * where @f$ C^0_k @f$ is a standard concentration defined below and @f$ a_k + * @f$ are activities used in the thermodynamic functions. These activity * concentrations are used by kinetics manager classes to compute the * forward and reverse rates of elementary reactions. Note that they may or * may not have units of concentration --- they might be partial pressures, @@ -181,15 +181,15 @@ class SurfPhase : public ThermoPhase //! Return the standard concentration for the kth species /*! - * The standard concentration \f$ C^0_k \f$ used to normalize the activity + * The standard concentration @f$ C^0_k @f$ used to normalize the activity * (that is, generalized) concentration. For this phase, the standard * concentration is species- specific * - * \f[ + * @f[ * C^0_k = \frac{n_0}{s_k} - * \f] + * @f] * - * This definition implies that the activity is equal to \f$ \theta_k \f$. + * This definition implies that the activity is equal to @f$ \theta_k @f$. * * @param k Optional parameter indicating the species. The default * is to assume this refers to species 0. diff --git a/include/cantera/thermo/ThermoPhase.h b/include/cantera/thermo/ThermoPhase.h index d117a1e46d..2f344fb3e1 100644 --- a/include/cantera/thermo/ThermoPhase.h +++ b/include/cantera/thermo/ThermoPhase.h @@ -269,13 +269,13 @@ class ThermoPhase : public Phase //! Returns the isothermal compressibility. Units: 1/Pa. /*! * The isothermal compressibility is defined as - * \f[ + * @f[ * \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T - * \f] + * @f] * or - * \f[ + * @f[ * \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T - * \f] + * @f] */ virtual doublereal isothermalCompressibility() const { throw NotImplementedError("ThermoPhase::isothermalCompressibility"); @@ -284,9 +284,9 @@ class ThermoPhase : public Phase //! Return the volumetric thermal expansion coefficient. Units: 1/K. /*! * The thermal expansion coefficient is defined as - * \f[ + * @f[ * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P - * \f] + * @f] */ virtual doublereal thermalExpansionCoeff() const { throw NotImplementedError("ThermoPhase::thermalExpansionCoeff"); @@ -295,9 +295,9 @@ class ThermoPhase : public Phase //! Return the speed of sound. Units: m/s. /*! * The speed of sound is defined as - * \f[ + * @f[ * c = \sqrt{\left(\frac{\partial P}{\partial\rho}\right)_s} - * \f] + * @f] */ virtual double soundSpeed() const { throw NotImplementedError("ThermoPhase::soundSpeed"); @@ -336,9 +336,9 @@ class ThermoPhase : public Phase //! @} //! @name Activities, Standard States, and Activity Concentrations //! - //! The activity \f$a_k\f$ of a species in solution is related to the - //! chemical potential by \f[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. \f] - //! The quantity \f$\mu_k^0(T,P)\f$ is the standard chemical potential at + //! The activity @f$ a_k @f$ of a species in solution is related to the + //! chemical potential by @f[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. @f] + //! The quantity @f$ \mu_k^0(T,P) @f$ is the standard chemical potential at //! unit activity, which depends on temperature and pressure, but not on //! composition. The activity is dimensionless. //! @{ @@ -393,8 +393,8 @@ class ThermoPhase : public Phase //! This method returns an array of generalized concentrations /*! - * \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k / C^0_k, \f$ where - * \f$ C^0_k \f$ is a standard concentration defined below and \f$ a_k \f$ + * @f$ C^a_k @f$ are defined such that @f$ a_k = C^a_k / C^0_k, @f$ where + * @f$ C^0_k @f$ is a standard concentration defined below and @f$ a_k @f$ * are activities used in the thermodynamic functions. These activity (or * generalized) concentrations are used by kinetics manager classes to * compute the forward and reverse rates of elementary reactions. Note that @@ -411,10 +411,10 @@ class ThermoPhase : public Phase //! Return the standard concentration for the kth species /*! - * The standard concentration \f$ C^0_k \f$ used to normalize the activity + * The standard concentration @f$ C^0_k @f$ used to normalize the activity * (that is, generalized) concentration. In many cases, this quantity will be - * the same for all species in a phase - for example, for an ideal gas \f$ - * C^0_k = P/\hat R T \f$. For this reason, this method returns a single + * the same for all species in a phase - for example, for an ideal gas @f$ + * C^0_k = P/\hat R T @f$. For this reason, this method returns a single * value, instead of an array. However, for phases in which the standard * concentration is species-specific (such as surface species of different * sizes), this method may be called with an optional parameter indicating @@ -477,7 +477,7 @@ class ThermoPhase : public Phase /** * Get the array of non-dimensional species chemical potentials * These are partial molar Gibbs free energies. - * \f$ \mu_k / \hat R T \f$. + * @f$ \mu_k / \hat R T @f$. * Units: unitless * * @param mu Output vector of dimensionless chemical potentials. @@ -504,14 +504,14 @@ class ThermoPhase : public Phase //! Get the species electrochemical potentials. /*! - * These are partial molar quantities. This method adds a term \f$ F z_k - * \phi_p \f$ to each chemical potential. The electrochemical potential of - * species k in a phase p, \f$ \zeta_k \f$, is related to the chemical + * These are partial molar quantities. This method adds a term @f$ F z_k + * \phi_p @f$ to each chemical potential. The electrochemical potential of + * species k in a phase p, @f$ \zeta_k @f$, is related to the chemical * potential via the following equation, * - * \f[ + * @f[ * \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p - * \f] + * @f] * * @param mu Output vector of species electrochemical * potentials. Length: m_kk. Units: J/kmol @@ -576,8 +576,8 @@ class ThermoPhase : public Phase //! Get the array of chemical potentials at unit activity for the species at //! their standard states at the current *T* and *P* of the solution. /*! - * These are the standard state chemical potentials \f$ \mu^0_k(T,P) - * \f$. The values are evaluated at the current temperature and pressure of + * These are the standard state chemical potentials @f$ \mu^0_k(T,P) + * @f$. The values are evaluated at the current temperature and pressure of * the solution * * @param mu Output vector of chemical potentials. @@ -1256,20 +1256,20 @@ class ThermoPhase : public Phase * Fuel and oxidizer compositions are given either as * mole fractions or mass fractions (specified by `basis`) * and do not need to be normalized. - * The mixture fraction \f$ Z \f$ can be computed from a single element - * \f[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} - * {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \f] where - * \f$ Z_{\mathrm{mass},m} \f$ is the elemental mass fraction of element m - * in the mixture, and \f$ Z_{\mathrm{mass},m,\mathrm{ox}} \f$ and - * \f$ Z_{\mathrm{mass},m,\mathrm{fuel}} \f$ are the elemental mass fractions + * The mixture fraction @f$ Z @f$ can be computed from a single element + * @f[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} + * {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} @f] where + * @f$ Z_{\mathrm{mass},m} @f$ is the elemental mass fraction of element m + * in the mixture, and @f$ Z_{\mathrm{mass},m,\mathrm{ox}} @f$ and + * @f$ Z_{\mathrm{mass},m,\mathrm{fuel}} @f$ are the elemental mass fractions * of the oxidizer and fuel, or from the Bilger mixture fraction, * which considers the elements C, S, H and O (R. W. Bilger, "Turbulent jet * diffusion flames," Prog. Energy Combust. Sci., 109-131 (1979)) - * \f[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} - * {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \f] - * with \f$ \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} - * -\frac{Z_O}{M_O} \f$ - * and \f$ M_m \f$ the atomic weight of element \f$ m \f$. + * @f[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} + * {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} @f] + * with @f$ \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} + * -\frac{Z_O}{M_O} @f$ + * and @f$ M_m @f$ the atomic weight of element @f$ m @f$. * * @param fuelComp composition of the fuel * @param oxComp composition of the oxidizer @@ -1327,11 +1327,11 @@ class ThermoPhase : public Phase //! Compute the equivalence ratio for the current mixture //! given the compositions of fuel and oxidizer /*! - * The equivalence ratio \f$ \phi \f$ is computed from - * \f[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \f] - * where \f$ Z \f$ is the Bilger mixture fraction of the mixture + * The equivalence ratio @f$ \phi @f$ is computed from + * @f[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} @f] + * where @f$ Z @f$ is the Bilger mixture fraction of the mixture * given the specified fuel and oxidizer compositions - * \f$ Z_{\mathrm{st}} \f$ is the mixture fraction at stoichiometric + * @f$ Z_{\mathrm{st}} @f$ is the mixture fraction at stoichiometric * conditions. Fuel and oxidizer compositions are given either as * mole fractions or mass fractions (specified by `basis`) * and do not need to be normalized. @@ -1346,7 +1346,7 @@ class ThermoPhase : public Phase * as mole or mass fractions (default: molar) * @returns equivalence ratio * @see mixtureFraction for the definition of the Bilger mixture fraction - * @see equivalenceRatio() for the computation of \f$ \phi \f$ without arguments + * @see equivalenceRatio() for the computation of @f$ \phi @f$ without arguments */ double equivalenceRatio(const double* fuelComp, const double* oxComp, ThermoBasis basis=ThermoBasis::molar) const; @@ -1361,12 +1361,12 @@ class ThermoPhase : public Phase //! Compute the equivalence ratio for the current mixture //! from available oxygen and required oxygen /*! - * Computes the equivalence ratio \f$ \phi \f$ from - * \f[ \phi = + * Computes the equivalence ratio @f$ \phi @f$ from + * @f[ \phi = * \frac{Z_{\mathrm{mole},C} + Z_{\mathrm{mole},S} + \frac{1}{4}Z_{\mathrm{mole},H}} - * {\frac{1}{2}Z_{\mathrm{mole},O}} \f] - * where \f$ Z_{\mathrm{mole},m} \f$ is the elemental mole fraction - * of element \f$ m \f$. In this special case, the equivalence ratio + * {\frac{1}{2}Z_{\mathrm{mole},O}} @f] + * where @f$ Z_{\mathrm{mole},m} @f$ is the elemental mole fraction + * of element @f$ m @f$. In this special case, the equivalence ratio * is independent of a fuel or oxidizer composition because it only * considers the locally available oxygen compared to the required oxygen * for complete oxidation. It is the same as assuming that the oxidizer @@ -1391,10 +1391,10 @@ class ThermoPhase : public Phase * mole fractions or mass fractions (specified by `basis`) * and do not need to be normalized. * Elements C, S, H and O are considered for the oxidation. - * Note that the stoichiometric air to fuel ratio \f$ \mathit{AFR}_{\mathrm{st}} \f$ + * Note that the stoichiometric air to fuel ratio @f$ \mathit{AFR}_{\mathrm{st}} @f$ * does not depend on the current mixture composition. The current air to fuel ratio - * can be computed from \f$ \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \f$ - * where \f$ \phi \f$ is the equivalence ratio of the current mixture + * can be computed from @f$ \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi @f$ + * where @f$ \phi @f$ is the equivalence ratio of the current mixture * * @param fuelComp composition of the fuel * @param oxComp composition of the oxidizer @@ -1502,9 +1502,9 @@ class ThermoPhase : public Phase //!This method is used by the ChemEquil equilibrium solver. /*! * It sets the state such that the chemical potentials satisfy - * \f[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} - * \left(\frac{\lambda_m} {\hat R T}\right) \f] where - * \f$ \lambda_m \f$ is the element potential of element m. The + * @f[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} + * \left(\frac{\lambda_m} {\hat R T}\right) @f] where + * @f$ \lambda_m @f$ is the element potential of element m. The * temperature is unchanged. Any phase (ideal or not) that * implements this method can be equilibrated by ChemEquil. * @@ -1777,9 +1777,9 @@ class ThermoPhase : public Phase * act_coeff for the *m*-th species with respect to the number of moles of * the *k*-th species. * - * \f[ + * @f[ * \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} - * \f] + * @f] * * When implemented, this method is used within the VCS equilibrium solver to * calculate the Jacobian elements, which accelerates convergence of the algorithm. diff --git a/include/cantera/thermo/VPStandardStateTP.h b/include/cantera/thermo/VPStandardStateTP.h index c15c771c8a..e1691b55dd 100644 --- a/include/cantera/thermo/VPStandardStateTP.h +++ b/include/cantera/thermo/VPStandardStateTP.h @@ -65,7 +65,7 @@ class VPStandardStateTP : public ThermoPhase //! Get the array of non-dimensional species chemical potentials. /*! - * These are partial molar Gibbs free energies, \f$ \mu_k / \hat R T \f$. + * These are partial molar Gibbs free energies, @f$ \mu_k / \hat R T @f$. * * We close the loop on this function, here, calling getChemPotentials() and * then dividing by RT. No need for child classes to handle. @@ -168,12 +168,12 @@ class VPStandardStateTP : public ThermoPhase * * The formula for this is * - * \f[ + * @f[ * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} - * \f] + * @f] * - * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular - * weights, and \f$V_k\f$ are the pure species molar volumes. + * where @f$ X_k @f$ are the mole fractions, @f$ W_k @f$ are the molecular + * weights, and @f$ V_k @f$ are the pure species molar volumes. * * Note, the basis behind this formula is that in an ideal solution the * partial molar volumes are equal to the pure species molar volumes. We diff --git a/include/cantera/thermo/WaterProps.h b/include/cantera/thermo/WaterProps.h index 81f19eaaca..aaeffb4b66 100644 --- a/include/cantera/thermo/WaterProps.h +++ b/include/cantera/thermo/WaterProps.h @@ -26,17 +26,17 @@ class PDSS_Water; * * ### Treatment of the phase potential and the electrochemical potential of a species * - * The electrochemical potential of species \f$k\f$ in a phase \f$p\f$, \f$ \zeta_k \f$, + * The electrochemical potential of species @f$ k @f$ in a phase @f$ p @f$, @f$ \zeta_k @f$, * is related to the chemical potential via the following equation, * - * \f[ + * @f[ * \zeta_{k}(T,P) = \mu_{k}(T,P) + z_k \phi_p - * \f] + * @f] * - * where \f$ \nu_k \f$ is the charge of species \f$k\f$, and \f$ \phi_p \f$ is - * the electric potential of phase \f$p\f$. + * where @f$ \nu_k @f$ is the charge of species @f$ k @f$, and @f$ \phi_p @f$ is + * the electric potential of phase @f$ p @f$. * - * The potential \f$ \phi_p \f$ is tracked and internally stored within the + * The potential @f$ \phi_p @f$ is tracked and internally stored within the * base ThermoPhase object. It constitutes a specification of the internal state * of the phase; it's the third state variable, the first two being temperature * and density (or, pressure, for incompressible equations of state). It may be @@ -46,9 +46,9 @@ class PDSS_Water; * Note, the overall electrochemical potential of a phase may not be changed * by the potential because many phases enforce charge neutrality: * - * \f[ + * @f[ * 0 = \sum_k z_k X_k - * \f] + * @f] * * Whether charge neutrality is necessary for a phase is also specified within * the ThermoPhase object, by the function call @@ -57,7 +57,7 @@ class PDSS_Water; * such as DebyeHuckel and HMWSoln for the proper specification of the chemical * potentials. * - * This equation, when applied to the \f$ \zeta_k \f$ equation described + * This equation, when applied to the @f$ \zeta_k @f$ equation described * above, results in a zero net change in the effective Gibbs free energy of * the phase. However, specific charged species in the phase may increase or * decrease their electrochemical potentials, which will have an effect on @@ -176,10 +176,10 @@ class WaterProps * And, therefore, most be recalculated whenever T or P changes. The units * returned by this expression are sqrt(kg/gmol). * - * \f[ + * @f[ * A_{Debye} = \frac{1}{8 \pi} \sqrt{\frac{2 N_{Avog} \rho_w}{1000}} * {\left(\frac{e^2}{\epsilon k_{boltz} T}\right)}^{\frac{3}{2}} - * \f] + * @f] * * Nominal value at 25C and 1atm = 1.172576 sqrt(kg/gmol). * diff --git a/include/cantera/thermo/WaterPropsIAPWS.h b/include/cantera/thermo/WaterPropsIAPWS.h index 721201badd..8d0bd6a15d 100644 --- a/include/cantera/thermo/WaterPropsIAPWS.h +++ b/include/cantera/thermo/WaterPropsIAPWS.h @@ -48,28 +48,28 @@ namespace Cantera * This class provides a very complicated polynomial for the specific * Helmholtz free energy of water, as a function of temperature and density. * - * \f[ + * @f[ * \frac{M\hat{f}(\rho,T)}{R T} = \phi(\delta, \tau) = * \phi^o(\delta, \tau) + \phi^r(\delta, \tau) - * \f] + * @f] * * where * - * \f[ + * @f[ * \delta = \rho / \rho_c \quad \mathrm{and} \quad \tau = T_c / T - * \f] + * @f] * * The following constants are assumed * - * \f[ + * @f[ * T_c = 647.096\mathrm{\;K} - * \f] - * \f[ + * @f] + * @f[ * \rho_c = 322 \mathrm{\;kg\,m^{-3}} - * \f] - * \f[ + * @f] + * @f[ * R/M = 0.46151805 \mathrm{\;kJ\,kg^{-1}\,K^{-1}} - * \f] + * @f] * * The free energy is a unique single-valued function of the temperature and * density over its entire range. @@ -98,8 +98,8 @@ namespace Cantera * then calculating the correction factor. * * This class provides an interface to the WaterPropsIAPWSphi class, which - * actually calculates the \f$ \phi^o(\delta, \tau) \f$ and the - * \f$ \phi^r(\delta, \tau) \f$ polynomials in dimensionless form. + * actually calculates the @f$ \phi^o(\delta, \tau) @f$ and the + * @f$ \phi^r(\delta, \tau) @f$ polynomials in dimensionless form. * * All thermodynamic results from this class are returned in dimensional form. * This is because the gas constant (and molecular weight) used within this @@ -110,12 +110,12 @@ namespace Cantera * * This class is not a ThermoPhase. However, it does maintain an internal * state of the object that is dependent on temperature and density. The - * internal state is characterized by an internally stored \f$ \tau\f$ and a - * \f$ \delta \f$ value, and an iState value, which indicates whether the + * internal state is characterized by an internally stored @f$ \tau @f$ and a + * @f$ \delta @f$ value, and an iState value, which indicates whether the * point is a liquid, a gas, or a supercritical fluid. Along with that the - * \f$ \tau\f$ and a \f$ \delta \f$ values are polynomials of \f$ \tau\f$ and - * a \f$ \delta \f$ that are kept by the WaterPropsIAPWSphi class. Therefore, - * whenever \f$ \tau\f$ or \f$ \delta \f$ is changed, the function setState() + * @f$ \tau @f$ and a @f$ \delta @f$ values are polynomials of @f$ \tau @f$ and + * a @f$ \delta @f$ that are kept by the WaterPropsIAPWSphi class. Therefore, + * whenever @f$ \tau @f$ or @f$ \delta @f$ is changed, the function setState() * must be called in order for the internal state to be kept up to date. * * The class is pretty straightforward. However, one function deserves diff --git a/include/cantera/transport/DustyGasTransport.h b/include/cantera/transport/DustyGasTransport.h index aff66f9206..50914fcb6a 100644 --- a/include/cantera/transport/DustyGasTransport.h +++ b/include/cantera/transport/DustyGasTransport.h @@ -26,20 +26,20 @@ namespace Cantera * of species due to a pressure gradient that is part of Darcy's law. * * The dusty gas model expresses the value of the molar flux of species - * \f$ k \f$, \f$ J_k \f$ by the following formula. + * @f$ k @f$, @f$ J_k @f$ by the following formula. * - * \f[ + * @f[ * \sum_{j \ne k}{\frac{X_j J_k - X_k J_j}{D^e_{kj}}} + \frac{J_k}{\mathcal{D}^{e}_{k,knud}} = * - \nabla C_k - \frac{C_k}{\mathcal{D}^{e}_{k,knud}} \frac{\kappa}{\mu} \nabla p - * \f] + * @f] * - * \f$ j \f$ is a sum over all species in the gas. + * @f$ j @f$ is a sum over all species in the gas. * * The effective Knudsen diffusion coefficients are given by the following form * - * \f[ + * @f[ * \mathcal{D}^e_{k,knud} = \frac{2}{3} \frac{r_{pore} \phi}{\tau} \left( \frac{8 R T}{\pi W_k} \right)^{1/2} - * \f] + * @f] * * The effective knudsen diffusion coefficients take into account the effects of * collisions of gas-phase molecules with the wall. @@ -71,9 +71,9 @@ class DustyGasTransport : public Transport //! Get the molar fluxes [kmol/m^2/s], given the thermodynamic state at two nearby points. /*! - * \f[ + * @f[ * J_k = - \sum_{j = 1, N} \left[D^{multi}_{kj}\right]^{-1} \left( \nabla C_j + \frac{C_j}{\mathcal{D}^{knud}_j} \frac{\kappa}{\mu} \nabla p \right) - * \f] + * @f] * * @param state1 Array of temperature, density, and mass fractions for state 1. * @param state2 Array of temperature, density, and mass fractions for state 2. @@ -120,9 +120,9 @@ class DustyGasTransport : public Transport * The value for close-packed spheres is given below, where p is the * porosity, t is the tortuosity, and d is the diameter of the sphere * - * \f[ + * @f[ * \kappa = \frac{p^3 d^2}{72 t (1 - p)^2} - * \f] + * @f] * * @param B set the permeability of the media (units = m^2) */ @@ -173,15 +173,15 @@ class DustyGasTransport : public Transport //! Private routine to update the dusty gas binary diffusion coefficients /*! - * The dusty gas binary diffusion coefficients \f$ D^{dg}_{i,j} \f$ are - * evaluated from the binary gas-phase diffusion coefficients \f$ - * D^{bin}_{i,j} \f$ using the following formula + * The dusty gas binary diffusion coefficients @f$ D^{dg}_{i,j} @f$ are + * evaluated from the binary gas-phase diffusion coefficients @f$ + * D^{bin}_{i,j} @f$ using the following formula * - * \f[ + * @f[ * D^{dg}_{i,j} = \frac{\phi}{\tau} D^{bin}_{i,j} - * \f] + * @f] * - * where \f$ \phi \f$ is the porosity of the media and \f$ \tau \f$ is the + * where @f$ \phi @f$ is the porosity of the media and @f$ \tau @f$ is the * tortuosity of the media. */ void updateBinaryDiffCoeffs(); @@ -197,22 +197,22 @@ class DustyGasTransport : public Transport /*! * The Knudsen diffusion coefficients are given by the following form * - * \f[ + * @f[ * \mathcal{D}^{knud}_k = \frac{2}{3} \frac{r_{pore} \phi}{\tau} \left( \frac{8 R T}{\pi W_k} \right)^{1/2} - * \f] + * @f] */ void updateKnudsenDiffCoeffs(); //! Calculate the H matrix /*! - * The multicomponent diffusion H matrix \f$ H_{k,l} \f$ is given by the following form + * The multicomponent diffusion H matrix @f$ H_{k,l} @f$ is given by the following form * - * \f[ + * @f[ * H_{k,l} = - \frac{X_k}{D_{k,l}} - * \f] - * \f[ + * @f] + * @f[ * H_{k,k} = \frac{1}{\mathcal(D)^{knud}_{k}} + \sum_{j \ne k}^N{ \frac{X_j}{D_{k,j}} } - * \f] + * @f] */ void eval_H_matrix(); @@ -273,11 +273,11 @@ class DustyGasTransport : public Transport * The permeability is the proportionality constant for Darcy's law which * relates discharge rate and viscosity to the applied pressure gradient. * - * Below is Darcy's law, where \f$ \kappa \f$ is the permeability + * Below is Darcy's law, where @f$ \kappa @f$ is the permeability * - * \f[ + * @f[ * v = \frac{\kappa}{\mu} \frac{\delta P}{\delta x} - * \f] + * @f] * * units are m2 */ diff --git a/include/cantera/transport/GasTransport.h b/include/cantera/transport/GasTransport.h index 34666fd4cd..1378097ad5 100644 --- a/include/cantera/transport/GasTransport.h +++ b/include/cantera/transport/GasTransport.h @@ -29,17 +29,17 @@ class GasTransport : public Transport /*! * The viscosity is computed using the Wilke mixture rule (kg /m /s) * - * \f[ + * @f[ * \mu = \sum_k \frac{\mu_k X_k}{\sum_j \Phi_{k,j} X_j}. - * \f] + * @f] * - * Here \f$ \mu_k \f$ is the viscosity of pure species \e k, and + * Here @f$ \mu_k @f$ is the viscosity of pure species \e k, and * - * \f[ + * @f[ * \Phi_{k,j} = \frac{\left[1 * + \sqrt{\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_k}}\right)}\right]^2} * {\sqrt{8}\sqrt{1 + M_k/M_j}} - * \f] + * @f] * * @returns the viscosity of the mixture (units = Pa s = kg /m /s) * @@ -74,11 +74,11 @@ class GasTransport : public Transport * * This is Eqn. 12.180 from "Chemically Reacting Flow" * - * \f[ + * @f[ * D_{km}' = \frac{\left( \bar{M} - X_k M_k \right)}{ \bar{\qquad M \qquad } } {\left( \sum_{j \ne k} \frac{X_j}{D_{kj}} \right) }^{-1} - * \f] + * @f] * - * @param[out] d Vector of mixture diffusion coefficients, \f$ D_{km}' \f$ , + * @param[out] d Vector of mixture diffusion coefficients, @f$ D_{km}' @f$ , * for each species (m^2/s). length m_nsp */ virtual void getMixDiffCoeffs(doublereal* const d); @@ -88,7 +88,7 @@ class GasTransport : public Transport //! from the species mole fraction gradients, computed according to //! Eq. 12.176 in "Chemically Reacting Flow": //! - //! \f[ D_{km}^* = \frac{1-X_k}{\sum_{j \ne k}^K X_j/\mathcal{D}_{kj}} \f] + //! @f[ D_{km}^* = \frac{1-X_k}{\sum_{j \ne k}^K X_j/\mathcal{D}_{kj}} @f] //! //! @param[out] d vector of mixture-averaged diffusion coefficients for //! each species, length m_nsp. @@ -100,10 +100,10 @@ class GasTransport : public Transport * from the species mass fraction gradients, computed according to * Eq. 12.178 in "Chemically Reacting Flow": * - * \f[ + * @f[ * \frac{1}{D_{km}} = \sum_{j \ne k}^K \frac{X_j}{\mathcal{D}_{kj}} + * \frac{X_k}{1-Y_k} \sum_{j \ne k}^K \frac{Y_j}{\mathcal{D}_{kj}} - * \f] + * @f] * * @param[out] d vector of mixture-averaged diffusion coefficients for * each species, length m_nsp. @@ -169,10 +169,10 @@ class GasTransport : public Transport * * The formula for the weighting function is from Poling and Prausnitz, * Eq. (9-5.14): - * \f[ + * @f[ * \phi_{ij} = \frac{ \left[ 1 + \left( \mu_i / \mu_j \right)^{1/2} \left( M_j / M_i \right)^{1/4} \right]^2 } * {\left[ 8 \left( 1 + M_i / M_j \right) \right]^{1/2}} - * \f] + * @f] */ virtual void updateViscosity_T(); @@ -228,25 +228,25 @@ class GasTransport : public Transport */ void fitCollisionIntegrals(MMCollisionInt& integrals); - //! Generate polynomial fits to the viscosity \f$ \eta \f$ and conductivity - //! \f$ \lambda \f$. + //! Generate polynomial fits to the viscosity @f$ \eta @f$ and conductivity + //! @f$ \lambda @f$. /*! * If CK_mode, then the fits are of the form - * \f[ + * @f[ * \log(\eta(i)) = \sum_{n=0}^3 a_n(i) \, (\log T)^n - * \f] + * @f] * and - * \f[ + * @f[ * \log(\lambda(i)) = \sum_{n=0}^3 b_n(i) \, (\log T)^n - * \f] + * @f] * Otherwise the fits are of the form - * \f[ + * @f[ * \left(\eta(i)\right)^{1/2} = T^{1/4} \sum_{n=0}^4 a_n(i) \, (\log T)^n - * \f] + * @f] * and - * \f[ + * @f[ * \lambda(i) = T^{1/2} \sum_{n=0}^4 b_n(i) \, (\log T)^n - * \f] + * @f] * * @param integrals interpolator for the collision integrals */ @@ -255,13 +255,13 @@ class GasTransport : public Transport //! Generate polynomial fits to the binary diffusion coefficients /*! * If CK_mode, then the fits are of the form - * \f[ + * @f[ * \log(D(i,j)) = \sum_{n=0}^3 c_n(i,j) \, (\log T)^n - * \f] + * @f] * Otherwise the fits are of the form - * \f[ + * @f[ * D(i,j) = T^{3/2} \sum_{n=0}^4 c_n(i,j) \, (\log T)^n - * \f] + * @f] * * @param integrals interpolator for the collision integrals */ diff --git a/include/cantera/transport/IonGasTransport.h b/include/cantera/transport/IonGasTransport.h index 0780e98b38..27b99f8098 100644 --- a/include/cantera/transport/IonGasTransport.h +++ b/include/cantera/transport/IonGasTransport.h @@ -59,9 +59,9 @@ class IonGasTransport : public MixTransport virtual void getMixDiffCoeffs(double* const d); /*! The electrical conductivity (Siemens/m). - * \f[ + * @f[ * \sigma = \sum_k{\left|C_k\right| \mu_k \frac{X_k P}{k_b T}} - * \f] + * @f] */ virtual double electricalConductivity(); diff --git a/include/cantera/transport/MixTransport.h b/include/cantera/transport/MixTransport.h index 7321143a9a..39c4e2d937 100644 --- a/include/cantera/transport/MixTransport.h +++ b/include/cantera/transport/MixTransport.h @@ -23,28 +23,28 @@ namespace Cantera * * The viscosity is computed using the Wilke mixture rule (kg /m /s) * - * \f[ + * @f[ * \mu = \sum_k \frac{\mu_k X_k}{\sum_j \Phi_{k,j} X_j}. - * \f] + * @f] * - * Here \f$ \mu_k \f$ is the viscosity of pure species \e k, and + * Here @f$ \mu_k @f$ is the viscosity of pure species \e k, and * - * \f[ + * @f[ * \Phi_{k,j} = \frac{\left[1 * + \sqrt{\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_k}}\right)}\right]^2} * {\sqrt{8}\sqrt{1 + M_k/M_j}} - * \f] + * @f] * * The thermal conductivity is computed from the following mixture rule: - * \f[ + * @f[ * \lambda = 0.5 \left( \sum_k X_k \lambda_k + \frac{1}{\sum_k X_k/\lambda_k} \right) - * \f] + * @f] * * It's used to compute the flux of energy due to a thermal gradient * - * \f[ + * @f[ * j_T = - \lambda \nabla T - * \f] + * @f] * * The flux of energy has units of energy (kg m2 /s2) per second per area. * @@ -72,15 +72,15 @@ class MixTransport : public GasTransport //! Returns the mixture thermal conductivity (W/m /K) /*! * The thermal conductivity is computed from the following mixture rule: - * \f[ + * @f[ * \lambda = 0.5 \left( \sum_k X_k \lambda_k + \frac{1}{\sum_k X_k/\lambda_k} \right) - * \f] + * @f] * * It's used to compute the flux of energy due to a thermal gradient * - * \f[ + * @f[ * j_T = - \lambda \nabla T - * \f] + * @f] * * The flux of energy has units of energy (kg m2 /s2) per second per area. * @@ -98,9 +98,9 @@ class MixTransport : public GasTransport * Here, the mobility is calculated from the diffusion coefficient using the * Einstein relation * - * \f[ + * @f[ * \mu^e_k = \frac{F D_k}{R T} - * \f] + * @f] * * @param mobil Returns the mobilities of the species in array \c mobil. * The array must be dimensioned at least as large as the @@ -128,9 +128,9 @@ class MixTransport : public GasTransport * Units for the returned fluxes are kg m-2 s-1. * * The diffusive mass flux of species \e k is computed from - * \f[ + * @f[ * \vec{j}_k = -n M_k D_k \nabla X_k. - * \f] + * @f] * * @param ndim Number of dimensions in the flux expressions * @param grad_T Gradient of the temperature (length = ndim) diff --git a/include/cantera/transport/Transport.h b/include/cantera/transport/Transport.h index c3c00d32a4..1524127016 100644 --- a/include/cantera/transport/Transport.h +++ b/include/cantera/transport/Transport.h @@ -335,9 +335,9 @@ class Transport * Frequently, but not always, the mobility is calculated from the diffusion * coefficient using the Einstein relation * - * \f[ + * @f[ * \mu^e_k = \frac{F D_k}{R T} - * \f] + * @f] * * @param mobil_e Returns the mobilities of the species in array \c * mobil_e. The array must be dimensioned at least as large as @@ -357,9 +357,9 @@ class Transport * Frequently, but not always, the mobility is calculated from the diffusion * coefficient using the Einstein relation * - * \f[ + * @f[ * \mu^f_k = \frac{D_k}{R T} - * \f] + * @f] * * @param mobil_f Returns the mobilities of the species in array \c mobil. * The array must be dimensioned at least as large as the @@ -377,12 +377,12 @@ class Transport //! Compute the mixture electrical conductivity (S m-1) at the current //! conditions of the phase (Siemens m-1) /*! - * The electrical conductivity, \f$ \sigma \f$, relates the electric current + * The electrical conductivity, @f$ \sigma @f$, relates the electric current * density, J, to the electric field, E. * - * \f[ + * @f[ * \vec{J} = \sigma \vec{E} - * \f] + * @f] * * We assume here that the mixture electrical conductivity is an isotropic * quantity, at this stage. Tensors may be included at a later time. @@ -579,13 +579,13 @@ class Transport //! Return a vector of Thermal diffusion coefficients [kg/m/sec]. /*! - * The thermal diffusion coefficient \f$ D^T_k \f$ is defined so that the + * The thermal diffusion coefficient @f$ D^T_k @f$ is defined so that the * diffusive mass flux of species *k* induced by the local temperature * gradient is given by the following formula: * - * \f[ + * @f[ * M_k J_k = -D^T_k \nabla \ln T. - * \f] + * @f] * * The thermal diffusion coefficient can be either positive or negative. * diff --git a/include/cantera/transport/UnityLewisTransport.h b/include/cantera/transport/UnityLewisTransport.h index 2f8328247a..7bf500d6e4 100644 --- a/include/cantera/transport/UnityLewisTransport.h +++ b/include/cantera/transport/UnityLewisTransport.h @@ -39,16 +39,16 @@ class UnityLewisTransport : public MixTransport * with respect to the mass averaged velocity using gradients of the mole * fraction. * - * \f[ + * @f[ * D^\prime_{km} = \frac{\lambda}{\rho c_p} - * \f] + * @f] * * In order to obtain the expected behavior from a unity Lewis number model, * this formulation requires that the correction velocity be computed as * - * \f[ + * @f[ * V_c = \sum \frac{W_k}{\overline{W}} D^\prime_{km} \nabla X_k - * \f] + * @f] * * @param[out] d Vector of diffusion coefficients for each species (m^2/s). * length m_nsp. @@ -71,9 +71,9 @@ class UnityLewisTransport : public MixTransport * These are the coefficients for calculating the diffusive mass fluxes * from the species mass fraction gradients, computed as * - * \f[ + * @f[ * D_{km} = \frac{\lambda}{\rho c_p} - * \f] + * @f] * * @param[out] d Vector of diffusion coefficients for each species (m^2/s). * length m_nsp. diff --git a/include/cantera/zeroD/ReactorNet.h b/include/cantera/zeroD/ReactorNet.h index bac308c02d..9b21a54d53 100644 --- a/include/cantera/zeroD/ReactorNet.h +++ b/include/cantera/zeroD/ReactorNet.h @@ -168,10 +168,10 @@ class ReactorNet : public FuncEval //! Return the sensitivity of the *k*-th solution component with respect to //! the *p*-th sensitivity parameter. /*! - * The sensitivity coefficient \f$ S_{ki} \f$ of solution variable \f$ y_k - * \f$ with respect to sensitivity parameter \f$ p_i \f$ is defined as: + * The sensitivity coefficient @f$ S_{ki} @f$ of solution variable @f$ y_k + * @f$ with respect to sensitivity parameter @f$ p_i @f$ is defined as: * - * \f[ S_{ki} = \frac{1}{y_k} \frac{\partial y_k}{\partial p_i} \f] + * @f[ S_{ki} = \frac{1}{y_k} \frac{\partial y_k}{\partial p_i} @f] * * For reaction sensitivities, the parameter is a multiplier on the forward * rate constant (and implicitly on the reverse rate constant for diff --git a/include/cantera/zeroD/Wall.h b/include/cantera/zeroD/Wall.h index 3e73f23cff..43c302c83d 100644 --- a/include/cantera/zeroD/Wall.h +++ b/include/cantera/zeroD/Wall.h @@ -147,11 +147,11 @@ class Wall : public WallBase return "Wall"; } - //! Wall velocity \f$ v(t) \f$ at current reactor network time. + //! Wall velocity @f$ v(t) @f$ at current reactor network time. //! @since New in %Cantera 3.0. double velocity() const; - //! Set the wall velocity to a specified function of time, \f$ v(t) \f$. + //! Set the wall velocity to a specified function of time, @f$ v(t) @f$. void setVelocity(Func1* f=0) { if (f) { m_vf = f; @@ -161,9 +161,9 @@ class Wall : public WallBase //! Rate of volume change (m^3/s) for the adjacent reactors. /*! * The volume rate of change is given by - * \f[ + * @f[ * \dot V = K A (P_{left} - P_{right}) + F(t) - * \f] + * @f] * where *K* is the specified expansion rate coefficient, *A* is the wall * area, and *F(t)* is a specified function of time. Positive values for * `vdot` correspond to increases in the volume of reactor on left, and @@ -176,9 +176,9 @@ class Wall : public WallBase //! Rate of volume change (m^3/s) for the adjacent reactors. /*! * The volume rate of change is given by - * \f[ + * @f[ * \dot V = K A (P_{left} - P_{right}) + F(t) - * \f] + * @f] * where *K* is the specified expansion rate coefficient, *A* is the wall area, * and and *F(t)* is a specified function evaluated at the current network time. * Positive values for `expansionRate` correspond to increases in the volume of @@ -187,11 +187,11 @@ class Wall : public WallBase */ virtual double expansionRate(); - //! Heat flux function \f$ q_0(t) \f$ evaluated at current reactor network time. + //! Heat flux function @f$ q_0(t) @f$ evaluated at current reactor network time. //! @since New in %Cantera 3.0. double heatFlux() const; - //! Specify the heat flux function \f$ q_0(t) \f$. + //! Specify the heat flux function @f$ q_0(t) @f$. void setHeatFlux(Func1* q) { m_qf = q; } @@ -199,9 +199,9 @@ class Wall : public WallBase //! Heat flow rate through the wall (W). /*! * The heat flux is given by - * \f[ + * @f[ * Q = h A (T_{left} - T_{right}) + A G(t) - * \f] + * @f] * where *h* is the heat transfer coefficient, *A* is the wall area, and * *G(t)* is a specified function of time. Positive values denote a flux * from left to right. @@ -212,9 +212,9 @@ class Wall : public WallBase //! Heat flow rate through the wall (W). /*! * The heat flux is given by - * \f[ + * @f[ * Q = h A (T_{left} - T_{right}) + A G(t) - * \f] + * @f] * where *h* is the heat transfer coefficient, *A* is the wall area, and * *G(t)* is a specified function of time evaluated at the current network * time. Positive values denote a flux from left to right. diff --git a/include/cantera/zeroD/flowControllers.h b/include/cantera/zeroD/flowControllers.h index 88513db918..5b9398baaf 100644 --- a/include/cantera/zeroD/flowControllers.h +++ b/include/cantera/zeroD/flowControllers.h @@ -32,10 +32,10 @@ class MassFlowController : public FlowDevice //! Set the mass flow coefficient. /*! * *m* has units of kg/s. The mass flow rate is computed as: - * \f[\dot{m} = m g(t) \f] + * @f[\dot{m} = m g(t) @f] * where *g* is a function of time that is set by `setTimeFunction`. * If no function is specified, the mass flow rate defaults to: - * \f[\dot{m} = m \f] + * @f[\dot{m} = m @f] */ void setMassFlowCoeff(double m) { m_coeff = m; @@ -94,11 +94,11 @@ class PressureController : public FlowDevice //! rate /*! * *c* has units of kg/s/Pa. The mass flow rate is computed as: - * \f[\dot{m} = \dot{m}_{primary} + c f(\Delta P) \f] + * @f[\dot{m} = \dot{m}_{primary} + c f(\Delta P) @f] * where *f* is a functions of pressure drop that is set by * `setPressureFunction`. If no functions is specified, the mass flow * rate defaults to: - * \f[\dot{m} = \dot{m}_{primary} + c \Delta P \f] + * @f[\dot{m} = \dot{m}_{primary} + c \Delta P @f] */ void setPressureCoeff(double c) { m_coeff = c; @@ -136,11 +136,11 @@ class Valve : public FlowDevice //! rate /*! * *c* has units of kg/s/Pa. The mass flow rate is computed as: - * \f[\dot{m} = c g(t) f(\Delta P) \f] + * @f[\dot{m} = c g(t) f(\Delta P) @f] * where *g* and *f* are functions of time and pressure drop that are set * by `setTimeFunction` and `setPressureFunction`, respectively. If no functions are * specified, the mass flow rate defaults to: - * \f[\dot{m} = c \Delta P \f] + * @f[\dot{m} = c \Delta P @f] */ void setValveCoeff(double c) { m_coeff = c; diff --git a/interfaces/dotnet/Cantera/src/Consts.cs b/interfaces/dotnet/Cantera/src/Consts.cs index 860f05ab24..b41a422897 100644 --- a/interfaces/dotnet/Cantera/src/Consts.cs +++ b/interfaces/dotnet/Cantera/src/Consts.cs @@ -9,47 +9,47 @@ namespace Cantera; public static class Consts { /// - /// Avogadro's Number \f$ N_{\mathrm{A}} \f$ [number/kmol] + /// Avogadro's Number @f$ N_{\mathrm{A}} @f$ [number/kmol] /// public const double Avogadro = 6.02214076e26; /// - /// Boltzmann constant \f$ k \f$ [J/K] + /// Boltzmann constant @f$ k @f$ [J/K] /// public const double Boltzmann = 1.380649e-23; /// - /// Planck constant \f$ h \f$ [J-s] + /// Planck constant @f$ h @f$ [J-s] /// public const double Planck = 6.62607015e-34; /// - /// Elementary charge \f$ e \f$ [C] + /// Elementary charge @f$ e @f$ [C] /// public const double ElectronCharge = 1.602176634e-19; /// - /// Speed of Light in a vacuum \f$ c \f$ [m/s] + /// Speed of Light in a vacuum @f$ c @f$ [m/s] /// public const double LightSpeed = 299792458.0; /// - /// Electron Mass \f$ m_e \f$ [kg] + /// Electron Mass @f$ m_e @f$ [kg] /// public const double ElectronMass = 9.1093837015e-31; /// - /// Universal Gas Constant \f$ R_u \f$ [J/kmol/K] + /// Universal Gas Constant @f$ R_u @f$ [J/kmol/K] /// public const double GasConstant = Avogadro * Boltzmann; /// - /// Faraday constant \f$ F \f$ [C/kmol] + /// Faraday constant @f$ F @f$ [C/kmol] /// public const double Faraday = ElectronCharge * Avogadro; /// - /// Stefan-Boltzmann constant \f$ \sigma \f$ [W/m2/K4] + /// Stefan-Boltzmann constant @f$ \sigma @f$ [W/m2/K4] /// public const double StefanBoltzmann = 5.670374419e-8; diff --git a/samples/cxx/bvp/blasius.cpp b/samples/cxx/bvp/blasius.cpp index e65c8a10ee..4e3970673a 100644 --- a/samples/cxx/bvp/blasius.cpp +++ b/samples/cxx/bvp/blasius.cpp @@ -20,16 +20,16 @@ using Cantera::npos; /** * This class solves the Blasius boundary value problem on the domain (0,L): - * \f[ + * @f[ * \frac{d\zeta}{dz} = u. - * \f] - * \f[ + * @f] + * @f[ * \frac{d^2u}{dz^2} + 0.5\zeta \frac{du}{dz} = 0. - * \f] + * @f] * with boundary conditions - * \f[ + * @f[ * \zeta(0) = 0, u(0) = 0, u(L) = 1. - * \f] + * @f] * Note that this is formulated as a system of two equations, with maximum * order of 2, rather than as a single third-order boundary value problem. * For reasons having to do with the band structure of the Jacobian, no diff --git a/src/oneD/MultiNewton.cpp b/src/oneD/MultiNewton.cpp index 38ef5e40b3..683273326f 100644 --- a/src/oneD/MultiNewton.cpp +++ b/src/oneD/MultiNewton.cpp @@ -87,16 +87,16 @@ doublereal bound_step(const doublereal* x, const doublereal* step, * number of components, and number of points. * * The return value is - * \f[ + * @f[ * \sum_{n,j} \left(\frac{s_{n,j}}{w_n}\right)^2 - * \f] - * where the error weight for solution component \f$n\f$ is given by - * \f[ + * @f] + * where the error weight for solution component @f$ n @f$ is given by + * @f[ * w_n = \epsilon_{r,n} \frac{\sum_j |x_{n,j}|}{J} + \epsilon_{a,n}. - * \f] - * Here \f$\epsilon_{r,n} \f$ is the relative error tolerance for component n, + * @f] + * Here @f$ \epsilon_{r,n} @f$ is the relative error tolerance for component n, * and multiplies the average magnitude of solution component n in the domain. - * The second term, \f$\epsilon_{a,n}\f$, is the absolute error tolerance for + * The second term, @f$ \epsilon_{a,n} @f$, is the absolute error tolerance for * component n. */ doublereal norm_square(const doublereal* x, diff --git a/src/transport/MultiTransport.cpp b/src/transport/MultiTransport.cpp index f9e2584026..9f594f4525 100644 --- a/src/transport/MultiTransport.cpp +++ b/src/transport/MultiTransport.cpp @@ -21,7 +21,7 @@ namespace Cantera /** * The Parker temperature correction to the rotational collision number. * - * @param tr Reduced temperature \f$ \epsilon/kT \f$ + * @param tr Reduced temperature @f$ \epsilon/kT @f$ * @param sqtr square root of tr. */ doublereal Frot(doublereal tr, doublereal sqtr) @@ -387,7 +387,7 @@ void MultiTransport::getMultiDiffCoeffs(const size_t ld, doublereal* const d) (m_Lmatrix(i,j) - m_Lmatrix(i,i)); } } - + } void MultiTransport::update_T() diff --git a/src/zeroD/MoleReactor.cpp b/src/zeroD/MoleReactor.cpp index 6a2effcb2d..b6147f4396 100644 --- a/src/zeroD/MoleReactor.cpp +++ b/src/zeroD/MoleReactor.cpp @@ -242,9 +242,9 @@ void MoleReactor::eval(double time, double* LHS, double* RHS) } // Energy equation. - // \f[ + // @f[ // \dot U = -P\dot V + A \dot q + \dot m_{in} h_{in} - \dot m_{out} h. - // \f] + // @f] if (m_energy) { RHS[0] = - m_thermo->pressure() * m_vdot + m_Qdot; } else { diff --git a/src/zeroD/Reactor.cpp b/src/zeroD/Reactor.cpp index 014d9627d2..9be81e215b 100644 --- a/src/zeroD/Reactor.cpp +++ b/src/zeroD/Reactor.cpp @@ -239,9 +239,9 @@ void Reactor::eval(double time, double* LHS, double* RHS) } // Energy equation. - // \f[ + // @f[ // \dot U = -P\dot V + A \dot q + \dot m_{in} h_{in} - \dot m_{out} h. - // \f] + // @f] if (m_energy) { RHS[2] = - m_thermo->pressure() * m_vdot + m_Qdot; } else {