Research output: Contribution to Journal/Magazine › Journal article › peer-review
<mark>Journal publication date</mark> | 25/12/2008 |
---|---|
<mark>Journal</mark> | The Journal of Physical Chemistry C |
Issue number | 51 |
Volume | 112 |
Number of pages | 11 |
Pages (from-to) | 20549-20559 |
Publication Status | Published |
<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).