Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks
AU - Trewin, Abbie
AU - Willock, David J.
AU - Cooper, Andrew I.
PY - 2008/12/25
Y1 - 2008/12/25
N2 - 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).
AB - 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).
KW - COVALENT ORGANIC FRAMEWORKS
KW - SUPERCRITICAL CARBON-DIOXIDE
KW - HYDROGEN STORAGE
KW - HYPERCROSSLINKED POLYSTYRENE
KW - INTRINSIC MICROPOROSITY
KW - POROGENIC SOLVENT
KW - FORCE-FIELD
KW - PORE-SIZE
KW - ADSORPTION
KW - DESIGN
U2 - 10.1021/jp806397f
DO - 10.1021/jp806397f
M3 - Journal article
VL - 112
SP - 20549
EP - 20559
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 51
ER -