Atomistic Simulation of Micropore Structure, Surface Area, and Gas Sorption Properties for Amorphous Microporous Polymer Networks
作者： Abbie Trewin , David J. Willock , Andrew I. Cooper
DOI: 10.1021/JP806397F
关键词:
摘要: A series of hyper-cross-linked polymer network models was generated based on the self-condensation dichloroxylene (DCX). In this study, we present a new method for automated construction simulated networks in which chain conformation is continually adjusted using Monte Carlo approach. addition, demonstrate nonarbitrary simulating gas sorption properties microporous polyDCX by taking into account solvent-accessible surface areas. Exploring effects bulk density reveals good fit between scaled isotherms and measured experimental H(2) N(2) gases modeled 0.8 g/cm(3).
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