Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

We present a fast and accurate, semi-analytical method for predicting hydrogen adsorption in nanoporous materials. For any temperature and pressure, the adsorbed amount is calculated as an integral over the energy density of adsorption sites (guest-host interactions) plus an average guest-guest term. The guest-host interaction energy is calculated using a classical force field with hydrogen modelled as a single-site probe. The guest-guest...