Showing papers by "Lev D. Gelb published in 1998"
TL;DR: In this paper, the authors developed a realistic model for studying adsorption in porous glasses which reproduces the complex structure of these materials, and the model porous material is generated by a quench molecular dynamics procedure which mimics the processes by which Vycor glass and controlled-pore glasses are produced.
Abstract: We have developed a realistic model for studying adsorption in porous glasses which reproduces the complex structure of these materials. The model porous material is generated by a quench molecular dynamics procedure which mimics the processes by which Vycor glass and controlled-pore glasses are produced. We examine this procedure and the resulting model materials by a variety of methods and find that they have porosities, pore sizes, and surface areas very similar to the real glasses. These simulated glasses have precisely known properties (surface area, pore size distribution, etc.), in contrast to experimental glasses; computer experiments on such model glasses can therefore be used to test new and existing experimental methods of characterization. We calculate the adsorption isotherms for a model of nitrogen adsorbing onto these materials and analyze these data using the BET isotherm. The BET monolayer density exhibits systematic variations with both the average pore size and the porosity of the model...
406 citations