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

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

Full text not available from this repository.

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:	17 Oct 2022 09:55
URI:	https://orca.cardiff.ac.uk/id/eprint/6151

Citation Data

Cited 62 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item