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. © 2008 American Chemical Society.
CITATION STYLE
Trewin, A., Willock, D. J., & Cooper, A. 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), 20549–20559. https://doi.org/10.1021/jp806397f
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