Molecular simulatio of aoscale distributio AD mobility of water AD dimethylmethylphosphoate I afio AD sulfo ated polystyree

Aleksey Vishnyakov, Alexander V. Eimark

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Polyelectrolyte membranes (PEM) such as Nafion (DuPont TM) and sulfonated polystyrene based block copolymers used as compartment separators in fuel cells and other electrochemical applications, are also of interest as permselective diffusion barriers in protective fabrics. By means of molecular dynamics (MD) simulations, we explore the molecular mechanisms of sorption and mobility of water and nerve agent simulant dimethylmethylphosphonate (DMMP) in Nafion and sulfonated PS. It is shown that the composition of the solvent strongly affects the membrane permeability, which cannot be predicted purely from the data for pure compounds. This effect is related to complex microphase segregation in the membranes swollen in aqueous solutions of polar solvents. The results obtained demonstrate possible mechanisms of the diffusion of alcohols and alkylphosphonates in hydrated ionomer membranes and reveal properties controlling the utilization of PEM for protective fabrics.

Original languageEnglish
Title of host publicationAIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings
Publication statusPublished - 2008
Externally publishedYes
Event2008 AIChE Annual Meeting, AIChE 100 - Philadelphia, PA, United States
Duration: 16 Nov 200821 Nov 2008

Publication series

NameAIChE Annual Meeting, Conference Proceedings

Conference

Conference2008 AIChE Annual Meeting, AIChE 100
Country/TerritoryUnited States
CityPhiladelphia, PA
Period16/11/0821/11/08

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