Ideal gas properties from DFT #263
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prehner
added
enhancement
g-bauer
approved these changes
Dec 9, 2024
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This adds the calculation of Henry coefficients and ideal gas enthalpies of adsorption, which can be evaluated without iterations straight from the external potential. Note that this is only possible for spherical or heterosegmented molecules, due to an approximation in the chain term in the homosegmented model.