Trewin, Abbie, Willock, David James  ORCID: https://orcid.org/0000-0002-8893-1090 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
|
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: | 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 |
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