Showing papers by "Lev D. Gelb published in 2000"

Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption

Abstract: Using a recently developed molecular dynamics procedure, we have prepared a series of models of controlled pore glasses with a range of porosities and pore 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