I have a question relating to the influence of electronic interactions on the results obtained with sorption calculations of gas - polymer systems.

I want to calculate sorption isotherms using the Sorption module for two gasses in different polymers, for which I have constructed and equilibrated amorphous packing models and I need some advice regarding the theory of the system.

I've equilibrated the amorphous packing models using Forcite MD simulations with Group based cutoffs for the Electrostatic summation, but Atom based summation for vd Waals. If it is experimentally observed that the one gas molecule seems to have a higher degree of sorption (or solubility) in the polymer matrix than the other gas molecule, would the Sorption isotherm calculations be able to accurately predict the solubility of the gas molecules if it is suspected that the difference in solubility is related to electronic interactions? Also, how would the definition and the size of the charge groups of the polymer influence the results?

Thank you

Dawie