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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.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Trewin, A, Willock, DJ & Cooper, AI 2008, 'Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks', The Journal of Physical Chemistry C, vol. 112, no. 51, pp. 20549-20559. https://doi.org/10.1021/jp806397f

APA

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. The Journal of Physical Chemistry C, 112(51), 20549-20559. https://doi.org/10.1021/jp806397f

Vancouver

Trewin A, Willock DJ, Cooper AI. Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. The Journal of Physical Chemistry C. 2008 Dec 25;112(51):20549-20559. doi: 10.1021/jp806397f

Author

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 -