Molecular dynamics of gases and vapors in nanoporous solids. Final LDRD project report

摘要

This report provides a study of gases in microporous solids using molecular modeling. The theory of gas transport in porous materials as well as the molecular modeling literature is briefly reviewed. Work complete is described and analyzed with retard to the prevailing theory. The work covers two simple subjects, construction of porous solid models and diffusion of He, H(sub 2), Ar and CH(sub 4) down a pressure gradient across the material models as in typical membrane permeation experiments. The broader objective is to enhance our capability to efficiently and accurately develop, produce and apply microporous materials.