Graphite from Shirasu 1993

[RemDelaporteMathurin]

Fixes #284

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.75%. Comparing base (404e9e4) to head (839f131).
Report is 7 commits behind head on main.

Additional details and impacted files

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##             main     #286   +/-   ##
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  Coverage   98.75%   98.75%           
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  Files          76       76           
  Lines        1843     1853   +10     
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+ Hits         1820     1830   +10     
  Misses         23       23           

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[FuerstT]

Need to correct your H/M unit conversion by adding Avogadro's number. E_S for each property is incorrect. It should be the value of B with units of K^-1. See Fig 2. Looks like graphite is an exothermic occluder and solubility decreases with temperature.

[FuerstT]

You need Avogadro's number in there to convert to atomic density.

[RemDelaporteMathurin]

This is handled by pint automatically. Pint knows that 1 mol = 6.022e23 particles

[FuerstT]

This is the incorrect value for activation energy. It should be the B value in Table 1 with units of K^-1.

[RemDelaporteMathurin]

The paper says that the enthalpy of solution ($\Delta H$) is derived from $B$ though, is it not the same thing?

[RemDelaporteMathurin]

I confirm that this is correct:

B = 2190 * u.K
E = -htm.k_B * B

print(E.to(u.kJ / u.mol))

produces

-18.207968941253718 kilojoule / mole

Plus, $B$ has units of K not K^-1 since $\ln{K} = A + B/T$

[FuerstT]

I'm dumb and does Pint bring units over in the calculation? Ideally you want units of H atoms * m^-3 * Pa^0.5.

[RemDelaporteMathurin]

Everything is converted to H atoms m^-3 Pa^-0.5 as long as you give it something with the same dimension.
For example, if you give mol cm^-3 Torr-0.5 then HTM (pint) will figure it out

If by mistake you don't give it the right dimension, then an error will be raised.

[RemDelaporteMathurin]

See Fig 2. Looks like graphite is an exothermic occluder and solubility decreases with temperature

Yes, this is why the activation energies are negative

[FuerstT]

Thanks for the lessons! Looks good then.

[FuerstT]

Looks good then! Thanks for the lesson.