Perturbative approach to gas uptake for inhomogeneous fluids

Abstract

A perturbative model of gas uptake for inhomogeneous fluids is described. The method computes gas storage capacity with the correction of the bulk fluid interactions by taking into account the local inhomogeneities caused by gas-substrate interactions. The accuracy and limitations of the model is tested by comparison with the results of Grand Canonical Monte Carlo simulations of hydrogen uptake in metal-organic frameworks (MOFs). We show that the approach provides accurate predictions at room temperature and at low temperatures for less strongly interacting materials.