Atomistic Simulation of Micropore Structure, Surface Area, and Gas Sorption Properties for Amorphous Microporous Polymer Networks

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).