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

POLYMER

卷:134

Article

Soniat, Marielle^1,2  Tesfaye, Meron^3,4  Brooks, Daniel⁵  Merinov, Boris⁵  Goddard, William A., III⁵  Weber, Adam Z.^1,3  Houle, Frances A.^1,2 

[1] Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA

[3] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA

[4] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA

[5] CALTECH, Beckman Inst, Mat & Proc Simulat Ctr MSC, Pasadena, CA 91125 USA

关键词: Rubbery polymers;    Reaction-diffusion modeling;    Gas transport;   

DOI  :  10.1016/j.polymer.2017.11.055

来源: Elsevier

【 摘 要 】

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) O-2 quenching of a phosphorescent dye embedded in poly(n-butyl(amino) thionylphosphazene), and (2) O-2, N-2, 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. (C) 2017 Elsevier Ltd. All rights reserved.

【 授权许可】

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