Develop #2578
Develop #2578
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update of get corresponding cols
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| % S° = standard entropy (J/mol*K) | ||
| S = A*log(t) + B*t + C*(t^2)/2 + D*(t^3)/3 - E/(2*t^2) + G; | ||
| % TS° = standard entropy (kJ/mol) | ||
| TS = T*1000*S; | ||
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The newly added waterGibbsEnergyOfFormation computes S using the NASA polynomial coefficients, which return entropy in J/mol·K. To obtain the TS term in kJ/mol you need to multiply by T (K) and divide by 1000. The current code uses TS = T*1000*S, which multiplies by 1000 instead of dividing, producing a TS value that is three orders of magnitude too large (e.g., at 298 K the term is ~20 000 kJ/mol rather than ~20 kJ/mol). As a result dGf0 becomes grossly inaccurate and will propagate incorrect thermodynamic data wherever this helper is used. Consider changing the conversion to TS = T .* S / 1000.
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@rmtfleming Hi Ronan,
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Best,
Farid
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