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Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks

Trewin, Abbie, Willock, David James and Cooper, Andrew I. 2008. Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. Journal of Physical Chemistry. C 112 (51) , pp. 20549-20559. 10.1021/jp806397f

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Abstract

A series of hyper-cross-linked polymer network models was generated based on the self-condensation of dichloroxylene (DCX). In this study, we present a new method for the automated construction of simulated polymer networks in which the chain conformation is continually adjusted using a Monte Carlo approach. In addition, we demonstrate a nonarbitrary method for simulating gas sorption properties in microporous polyDCX networks by taking into account the solvent-accessible surface areas. Exploring the effects of the simulated bulk density reveals a good fit between the scaled simulated gas sorption isotherms and the measured experimental isotherms for H2 and N2 gases using a modeled polymer density of 0.8 g/cm3

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: American Chemical Society
ISSN: 1932-7447
Last Modified: 04 Jun 2017 01:56
URI: http://orca.cf.ac.uk/id/eprint/6151

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