Trewin, Abbie, Willock, David James ![]() |
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 |
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Date Type: | Publication |
Status: | Published |
Schools: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > Chemistry Research Institutes & Centres > Cardiff Catalysis Institute (CCI) |
Publisher: | American Chemical Society |
ISSN: | 1932-7447 |
Last Modified: | 17 Oct 2022 09:55 |
URI: | https://orca.cardiff.ac.uk/id/eprint/6151 |
Citation Data
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