Hi All,

As mentioned the isosteric heat is based on the sorbate-sorbate and sorbate-Framework interactions. The question for me here is that is there any intramolecular vdW interaction between sorbent-sorbent atoms considered here also or not? As I have calculated adsorption isotherms with UFF and Dreiding force fields and as far as I know in the former the intramolecular energy is accounted for but in the latter there is no intramolecular interaction. And should be mentioned that the Qst calculated based on the Dreiding FF is in great agreement with experimental results but the one in the UFF is not. The second question is that is there any way to omit the intramolecular vdW energy calculations in the sorption module without taking into account what FF is used in calculations?

Thanks in advance for your help.

Ahmad