Submods Efields and Ionized flame case updates (#110)

* Update FlameSheetIons GNUmake for chemical mechanism. * Update init and bcnormal functions. * Add new PMF file. * Add an input with reverse polarity. * Update submodules.
AMReX-Combustion · Jul 26, 2022 · cb3a033 · cb3a033
1 parent ee45a90
commit cb3a033
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diff --git a/Exec/Efield/FlameSheetIons/GNUmakefile b/Exec/Efield/FlameSheetIons/GNUmakefile
@@ -23,7 +23,7 @@ USE_HIP         = FALSE
 USE_EFIELD      = TRUE
 
 # PelePhysics
-Chemistry_Model = CH4Ion_GRI
+Chemistry_Model = methaneIons_diRenzo
 Eos_Model	    = Fuego
 Transport_Model = Simple
 

diff --git a/Exec/Efield/FlameSheetIons/input.2d-regt b/Exec/Efield/FlameSheetIons/input.2d-regt
@@ -27,7 +27,7 @@ amr.max_grid_size   = 128               # max box size
 prob.P_mean = 101325.0
 prob.standoff = -.01
 prob.pertmag = 0.0001
-pmf.datafile = "pmf_CH4Air_1p0.dat"
+pmf.datafile = "pmf_DiRenzoSkCH4Air_1p0.dat"
 pmf.do_cellAverage = 0
 prob.PhiV_y_hi = 1000.0
 
@@ -38,11 +38,11 @@ peleLM.rho = 1.17
 peleLM.mu = 0.0
 peleLM.use_wbar = 1
 peleLM.sdc_iterMax = 2
-eleLM.floor_species = 0
+peleLM.floor_species = 0
 peleLM.num_init_iter = 2
 peleLM.advection_scheme = "Godunov_BDS"
 
-#amr.restart = chk00070
+#amr.restart = chk00020
 amr.check_int = 20
 amr.plot_int = 10
 amr.max_step = 20
@@ -63,20 +63,20 @@ ef.phiV_lo_bc = Interior Dirichlet
 ef.phiV_hi_bc = Interior Dirichlet
 ef.phiV_polarity_lo = Neutral Cathode
 ef.phiV_polarity_hi = Neutral Anode
-ef.GMRES_rel_tol  = 1.0e-6
+ef.GMRES_rel_tol  = 1.0e-5
 ef.GMRES_abs_tol  = 1.0e-13
-ef.JFNK_lambda = 5.0e-7
+ef.JFNK_lambda = 1.0e-7
 ef.JFNK_diffType = 1
 ef.PC_approx = 2
-#ef.PC_damping = 0.95
+#ef.PC_damping = 0.75
 ef.advection_scheme_order = 1
-ef.precond.diff_verbose = 2
+ef.precond.diff_verbose = 0
 ef.precond.Stilda_verbose = 0
-ef.precond.fixedIter = 3
+ef.precond.fixedIter = 4
 #ef.precond.max_coarsening_level_diff = 3
-gmres.krylovBasis_size = 20
+gmres.krylovBasis_size = 30
 gmres.verbose  = 0
-gmres.max_restart = 3
+gmres.max_restart = 2
 
 #--------------------REFINEMENT CONTROL------------------------
 #amr.refinement_indicators = temp

diff --git a/Exec/Efield/FlameSheetIons/input.2d-regt_flipped b/Exec/Efield/FlameSheetIons/input.2d-regt_flipped
@@ -0,0 +1,99 @@
+#----------------------DOMAIN DEFINITION------------------------
+geometry.is_periodic = 1 0               # For each dir, 0: non-perio, 1: periodic
+geometry.coord_sys   = 0                  # 0 => cart, 1 => RZ
+geometry.prob_lo     = 0.0 0.0 0.0        # x_lo y_lo (z_lo)
+geometry.prob_hi     = 0.008 0.016 0.016        # x_hi y_hi (z_hi)
+
+# >>>>>>>>>>>>>  BC FLAGS <<<<<<<<<<<<<<<<
+# Interior, Inflow, Outflow, Symmetry,
+# SlipWallAdiab, NoSlipWallAdiab, SlipWallIsotherm, NoSlipWallIsotherm
+peleLM.lo_bc = Interior Inflow
+peleLM.hi_bc = Interior Outflow
+
+
+#-------------------------AMR CONTROL----------------------------
+amr.n_cell          = 64 128 32      # Level 0 number of cells in each direction   
+amr.v               = 1                # AMR verbose
+amr.max_level       = 2                # maximum level number allowed
+amr.ref_ratio       = 2 2 2 2          # refinement ratio
+amr.regrid_int      = 2                # how often to regrid
+amr.n_error_buf     = 2 4 2 2          # number of buffer cells in error est
+amr.grid_eff        = 0.7              # what constitutes an efficient grid
+amr.blocking_factor = 16               # block factor in grid generation (min box size)
+amr.max_grid_size   = 128               # max box size
+
+
+#--------------------------- Problem -------------------------------
+prob.P_mean = 101325.0
+prob.standoff = -.01
+prob.pertmag = 0.0001
+pmf.datafile = "pmf_DiRenzoSkCH4Air_1p0.dat"
+pmf.do_cellAverage = 0
+prob.PhiV_y_hi = -1000.0
+
+#-------------------------PeleLM CONTROL----------------------------
+peleLM.v = 2
+peleLM.incompressible = 0
+peleLM.rho = 1.17
+peleLM.mu = 0.0
+peleLM.use_wbar = 1
+peleLM.sdc_iterMax = 2
+peleLM.floor_species = 0
+peleLM.num_init_iter = 2
+peleLM.advection_scheme = "Godunov_BDS"
+
+#amr.restart = chk00020
+amr.check_int = 20
+amr.plot_int = 10
+amr.max_step = 20
+amr.dt_shrink = 0.1
+amr.stop_time = 0.001
+amr.cfl = 0.95
+amr.derive_plot_vars = avg_pressure mag_vort mass_fractions chargedistrib efieldx efieldy LorentzFx LorentzFy 
+
+peleLM.chem_integrator = "ReactorCvode"
+peleLM.use_typ_vals_chem = 1          # Use species/temp typical values in CVODE
+ode.rtol = 1.0e-7                     # Relative tolerance of the chemical solve
+ode.atol = 1.0e-6                     # Absolute tolerance factor applied on typical values
+cvode.solve_type = denseAJ_direct     # CVODE Linear solve type (for Newton direction) 
+cvode.max_order  = 4                  # CVODE max BDF order. 
+
+#--------------------REFINEMENT CONTROL------------------------
+ef.phiV_lo_bc = Interior Dirichlet
+ef.phiV_hi_bc = Interior Dirichlet
+ef.phiV_polarity_lo = Neutral Anode
+ef.phiV_polarity_hi = Neutral Cathode
+ef.GMRES_rel_tol  = 1.0e-5
+ef.GMRES_abs_tol  = 1.0e-13
+ef.JFNK_lambda = 1.0e-7
+ef.JFNK_diffType = 1
+ef.PC_approx = 2
+#ef.PC_damping = 0.75
+ef.advection_scheme_order = 1
+ef.precond.diff_verbose = 0
+ef.precond.Stilda_verbose = 0
+ef.precond.fixedIter = 4
+#ef.precond.max_coarsening_level_diff = 3
+gmres.krylovBasis_size = 30
+gmres.verbose  = 0
+gmres.max_restart = 2
+
+#--------------------REFINEMENT CONTROL------------------------
+#amr.refinement_indicators = temp
+#amr.temp.max_level     = 1
+#amr.temp.value_greater = 305
+#amr.temp.field_name    = temp
+
+#amr.refinement_indicators = magVort
+#amr.magVort.max_level     = 1
+#amr.magVort.value_greater = 500.0
+#amr.magVort.field_name    = mag_vort
+
+amr.refinement_indicators = yE
+amr.yE.max_level     = 3
+amr.yE.value_greater = 1.0e17
+amr.yE.field_name    = nE
+
+#amrex.fpe_trap_invalid = 1
+#amrex.fpe_trap_zero = 1
+#amrex.fpe_trap_overflow = 1
diff --git a/Exec/Efield/FlameSheetIons/pelelm_prob.H b/Exec/Efield/FlameSheetIons/pelelm_prob.H
@@ -55,18 +55,20 @@ void pelelm_initdata(int i, int j, int k,
               0.982 * std::sin(2 * Pi * 5 * (x - 0.014234) / Lx));
     }
 
-    y1 = (y - prob_parm.standoff - 0.5*dx[1] + pert);
-    y2 = (y - prob_parm.standoff + 0.5*dx[1] + pert);
+    y1 = (y - prob_parm.standoff - 0.5*dx[1] + pert)*100.0;
+    y2 = (y - prob_parm.standoff + 0.5*dx[1] + pert)*100.0;
 
     y1 += 0.5*dx[1];
     pele::physics::PMF::pmf(pmf_data,y1, y1, pmf_vals);
 
     state(i,j,k,TEMP) = pmf_vals[0];;
 
     for (int n = 0; n < NUM_SPECIES; n++){
-      massfrac[n] = pmf_vals[3 + n];
+      molefrac[n] = pmf_vals[3 + n];
     }
 
+    eos.X2Y(molefrac,massfrac);
+
     amrex::Real mw[NUM_SPECIES] = {0.0};
     eos.molecular_weight(mw);
     amrex::Real zk[NUM_SPECIES] = {0.0};
@@ -110,7 +112,7 @@ void pelelm_initdata(int i, int j, int k,
 
 
     AMREX_D_TERM(state(i,j,k,VELX) = 0.0;,
-                 state(i,j,k,VELY) = pmf_vals[1];,
+                 state(i,j,k,VELY) = pmf_vals[1] * 0.01;,
                  state(i,j,k,VELZ) = 0.0);
 
     amrex::Real P_cgs = prob_parm.P_mean * 10.0;
@@ -158,19 +160,20 @@ bcnormal(
       pele::physics::PMF::pmf(pmf_data,prob_lo[idir], prob_lo[idir], pmf_vals);
 
       AMREX_D_TERM(s_ext[VELX] = 0.0;,
-                   s_ext[VELY] = pmf_vals[1];,
+                   s_ext[VELY] = pmf_vals[1]*0.01;,
                    s_ext[VELZ] = 0.0);
 
       s_ext[TEMP] = pmf_vals[0];
       for (int n = 0; n < NUM_SPECIES; n++){
-         massfrac[n] = pmf_vals[3 + n];
+         molefrac[n] = pmf_vals[3 + n];
       }
 
-      massfrac[N2_ID] += massfrac[E_ID] + massfrac[H3Op_ID] + massfrac[HCOp_ID] + massfrac[C2H3Op_ID];
+      eos.X2Y(molefrac,massfrac);
+
+      massfrac[N2_ID] += massfrac[E_ID] + massfrac[H3Op_ID] + massfrac[CHOp_ID];
       massfrac[E_ID] = 0.0;
       massfrac[H3Op_ID] = 0.0;
-      massfrac[HCOp_ID] = 0.0;
-      massfrac[C2H3Op_ID] = 0.0;
+      massfrac[CHOp_ID] = 0.0;
 
       amrex::Real rho_cgs, P_cgs, RhoH_temp;
       P_cgs = prob_parm.P_mean * 10.0;