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

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<mark>Journal publication date</mark>25/12/2008
<mark>Journal</mark>The Journal of Physical Chemistry C
Issue number51
Number of pages11
Pages (from-to)20549-20559
Publication StatusPublished
<mark>Original language</mark>English


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).