Can molecular simulations be used to predict adsorption on activated carbons?

We demonstrate that the adsorption of ethane on an industrial activated carbon may be predicted quantitatively using molecular simulations of a two-center model of ethane and a pore size distribution for the micropores of the active carbon. The pore size distribution was determined from the adsorption of methane on the same carbon at a single temperature. No adjustable solid-fluid parameters were used. A less realistic spherical model of ethane was not adequate to predict ethane adsorption.