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