Molecular Simulation of Gas Permeation and Separation in Polymer Membranes

Abstract

Polymer membrane-based gas separation has been widely used in industries in the worldwide. It is anticipated that polymer membranes will contribute towards the development of new energy and environmental technologies. With the rapid development of computer sciences, molecular simulation has been a powerful tool to investigate deep insight into the microscopic phenomena such as gas-membrane interactions or penetrant transport mechanism, which is difficult or impossible for experiments to achieve. Furthermore, it is crucial to unveil the relations between polymer structure and its properties. In this thesis, molecular dynamics (MD) and Monte Carlo (MC) simulations have been used to explore the gas permeation and separation in polymer membranes. Through molecular simulation, this thesis aims to elucidate gas permeation and separation in two classes of newly synthesized polymer membranes, namely polymers of intrinsic microporosity (PIMs) and polymerized ionic liquids (PILs), which have recently attracted considerable interest because of their unique structures and properties.