A molecular modeling study on small molecule gas transportation in poly (chloro-p-xylylene)

Abstract

Results of molecular dynamics (MD) and Monte Carlo (MC) simulations on transport process of small molecules in poly (chloro-p-xylylene) membranes are discussed. Diffusion coefficients have been obtained by MD combined with Einstein fluid equation. Solubility coefficients have also been calculated by the transition state Great Canonical ensemble Monte Carlo (GCMC) method. Then permeability has been derived by diffusion coefficient and solubility. The agreement between calculated and experimental data for diffusion coefficient, solubility factors and permeability can be considered acceptable. Therefore, atomistic simulations techniques have proven to be a useful tool for the understanding of structure–property relationships of materials and in particular MD can be used for detailed descriptions of the complex morphologies and transport mechanisms associated with rigid glassy structures.