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Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks

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Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. / Trewin, Abbie; Willock, David J.; Cooper, Andrew I.

In: The Journal of Physical Chemistry C, Vol. 112, No. 51, 25.12.2008, p. 20549-20559.

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Trewin, Abbie ; Willock, David J. ; Cooper, Andrew I. / Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. In: The Journal of Physical Chemistry C. 2008 ; Vol. 112, No. 51. pp. 20549-20559.

Bibtex

@article{29439513b6b440b693ad2e4e4974b523,
title = "Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks",
abstract = "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).",
keywords = "COVALENT ORGANIC FRAMEWORKS, SUPERCRITICAL CARBON-DIOXIDE, HYDROGEN STORAGE, HYPERCROSSLINKED POLYSTYRENE, INTRINSIC MICROPOROSITY, POROGENIC SOLVENT, FORCE-FIELD, PORE-SIZE, ADSORPTION, DESIGN",
author = "Abbie Trewin and Willock, {David J.} and Cooper, {Andrew I.}",
year = "2008",
month = dec
day = "25",
doi = "10.1021/jp806397f",
language = "English",
volume = "112",
pages = "20549--20559",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "51",

}

RIS

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 -