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

Trewin, Abbie and Willock, David J. and Cooper, Andrew I. (2008) Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. The Journal of Physical Chemistry C, 112 (51). pp. 20549-20559. ISSN 1932-7447

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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 H(2) and N(2) gases using a modeled polymer density of 0.8 g/cm(3).

Item Type:
Journal Article
Journal or Publication Title:
The Journal of Physical Chemistry C
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2500/2504
Subjects:
ID Code:
65948
Deposited By:
Deposited On:
12 Aug 2013 10:56
Refereed?:
Yes
Published?:
Published
Last Modified:
25 Feb 2020 07:11