Simple lattice model explains equilibrium separation phenomena in glassy polymers

Abstract

The Robeson bound is a theoretical limit that applies to kinetics-driven membrane separations of gas mixtures. However, this bound does not apply to sorption-driven membrane processes such as CO2/N2 separation, which lacks a theoretical explanation. As a result, we are uncertain about the factors that control the limiting behavior of sorption-driven separations. To address this issue, we employed a simple lattice model and dynamic mean field theory to examine the transport properties of disordered model structures, isolating sorption effects from purely kinetic effects. Our findings indicate that transport effects play a crucial role in sorption-driven processes, and perm-selectivity is consistently lower than sorption selectivity, which is an unattainable limit. We used basic geometric fragments of the structure to explain how transport effects emerge and manifest themselves in sorption-driven processes.

Publication
The Journal of Chemical Physics
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Tianmu (Tim) Yuan
Tianmu (Tim) Yuan
Ph.D. Candidate

My work combines statistical mechanical theory and molecular simulations to study fluid transport phenomena across heterogeneous porous materials.

Lev Sarkisov
Lev Sarkisov
Professor in Chemical Engineering, Group Leader

My research gears towards discovering, analyzing and prediciting the properties of nanoporous materials towards employing them for energy efficient separations via adsorption.