Characterisation of controlled pore glasses: Molecular simulations of adsoption

摘要

Using a recently developed molecular dynamics procedure, we have prepared a series of models of controlled pore glasses with a range of porosities and proe sizes. Nitrogen adsorption isotherms have been obtained in these models using a parallelized version of the Grand Canonical Monte Carlo simulation technique. These isotherms can be analyzed with standard methods to obtain pore size distributions and surface areas, which can be compared with exact results obtained from the model glasses' atomic structures. In this study, we also measure the partial structure factors for the gas adsorbed in the model glasses at different pressures, and discuss the relationships between features in these data and the pores' geometry.