Molecular dynamic simulation of selectivity and diffusion of isopropyl alcohol /water mixture in Faujasite type zeolite membrane

Molecular dynamics (MD) simulation is a well-known method to predict the membrane efficiency. In this study, the diffusion and selectivity behaviors of water/isopropyl alcohol (IPA) mixture were simulated in the Faujasite (FAU)-type zeolite membrane system based on MD simulation using the NPT and NVT ensembles. The selectivity and diffusion coefficients of water/IPA mixture were also investigated for the zeolite membrane. Although the FAU-type zeolite membrane previously demonstrated good selectivity for water using the water/IPA vapor mixture as the feed, the results of the present study revealed low selectivity for water using the water/IPA liquid mixture.

Keywords:

Molecular dynamics , Membrane , isopropyl alcohol , Diffusion , Selectivity