Charges, LJ parameters, and summation methods were the same as described above in the Henry constant calculations. However, the cutoff distances were reduced to 12.5 Å to avoid the necessity to use very large supercells (the size of the supercells used in both types of simulations is compiled in Table ). It was verified that a reduction of the cutoffs had only a small impact on the heat of adsorption, with changes in qst on the order of one to four per cent.