Dear Community,
Looking at the Materials Studio documentation, I came across the following sentence in the "Solvation free energy theory" section: "The solvent can be water or an organic liquid or, potentially, a polymer or a zeolite."
Does this imply that one could use the "Solvation free energy" calculation type to compute the free energy of adsorption for a porous material by choosing the guest molecule of interest as solute and the porous material as "solvent"? Could one employ this route to make predictions whether a solute would be preferred in solution (e.g, water) or in the adsorbed state?
If yes, could somebody point me to relevant literature examples?
Thank you and best wishes,
Michael