The isosteric heat of adsorption qst in the limit of zero coverage can also be derived from these simulations as detailed by June et al. All Henry constant calculations were done for a temperature of 298 K, using the Sorption module of the DS BIOVIA Materials Studio suite. The simulations used 25 million insertion steps, after ensuring that a further increase of the number of steps (up to 100 million steps) resulted in no significant change in the Henry constants. Using partial charges and LJ parameters as described above, Coulomb interactions were computed using the Ewald & charge group summation method with a cutoff of 18.5 Å, and van der Waals (vdW) interactions were evaluated using a pairwise summation, employing a cutoff of 18.5 Å and a spline-based truncation with a spline width of 1 Å.