Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes

Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes

TitlePredictive simulation of non-steady-state transport of gases through rubbery polymer membranes
Publication TypeJournal Article
Year of Publication2018
AuthorsMarielle Soniat, Meron Tesfaye, Daniel Brooks, Boris Merinov, William A Goddard, Adam Z Weber, Frances A Houle
JournalPolymer
Volume134
Pagination125 - 142
Date Published01/2018
ISSN00323861
KeywordsGas transport, Reaction-diffusion modeling, Rubbery polymers
Abstract

A multiscale, physically-based, reaction-diffusion kinetics model is developed for non-steady-state transport of simple gases through a rubbery polymer. Experimental data from the literature, new measurements of non-steady-state permeation and a molecular dynamics simulation of a gas-polymer sticking probability for a typical system are used to construct and validate the model framework. Using no adjustable parameters, the model successfully reproduces time-dependent experimental data for two distinct systems: (1) O2 quenching of a phosphorescent dye embedded in poly(n-butyl(amino) thionylphosphazene), and (2) O2, N2, CH4 and CO2 transport through poly(dimethyl siloxane). The calculations show that in the pre-steady-state regime, permeation is only correctly described if the sorbed gas concentration in the polymer is dynamically determined by the rise in pressure. The framework is used to predict selectivity targets for two applications involving rubbery membranes: CO2 capture from air and blocking of methane cross-over in an aged solar fuels device.

DOI10.1016/j.polymer.2017.11.055
Short TitlePolymer
Refereed DesignationRefereed