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Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations

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Gas diffusion in a porous organic cage : analysis of dynamic pore connectivity using molecular dynamics simulations. / Holden, Daniel; Jelfs, Kim E.; Trewin, Abbie; Willock, David J.; Haranczyk, Maciej; Cooper, Andrew I.

In: The Journal of Physical Chemistry C, Vol. 118, No. 24, 19.06.2014, p. 12734–12743.

Research output: Contribution to journalJournal article

Harvard

Holden, D, Jelfs, KE, Trewin, A, Willock, DJ, Haranczyk, M & Cooper, AI 2014, 'Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations' The Journal of Physical Chemistry C, vol. 118, no. 24, pp. 12734–12743. https://doi.org/10.1021/jp500293s

APA

Holden, D., Jelfs, K. E., Trewin, A., Willock, D. J., Haranczyk, M., & Cooper, A. I. (2014). Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations. The Journal of Physical Chemistry C, 118(24), 12734–12743. https://doi.org/10.1021/jp500293s

Vancouver

Holden D, Jelfs KE, Trewin A, Willock DJ, Haranczyk M, Cooper AI. Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations. The Journal of Physical Chemistry C. 2014 Jun 19;118(24):12734–12743. https://doi.org/10.1021/jp500293s

Author

Holden, Daniel ; Jelfs, Kim E. ; Trewin, Abbie ; Willock, David J. ; Haranczyk, Maciej ; Cooper, Andrew I. / Gas diffusion in a porous organic cage : analysis of dynamic pore connectivity using molecular dynamics simulations. In: The Journal of Physical Chemistry C. 2014 ; Vol. 118, No. 24. pp. 12734–12743.

Bibtex

@article{27dee558c2a444b992c5028726c30711,
title = "Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations",
abstract = "Molecular dynamics simulations were used to investigate the diffusion of six small gas molecules in a crystalline porous organic cage, CC3. A flexible host model was used to simulate transient channel formation, the effects of which are reflected in the calculated diffusion coefficients for the six gases of 5.64 × 10–8, 5.94 × 10–9, 2.60 × 10–9, 9.60 × 10–9, 2.40 × 10–9, and 1.83 × 10–10 m2 s–1, respectively, for H2, N2, CO2, CH4, Kr, and Xe. By contrast, a larger gas molecule, SF6, was predicted to be unable to diffuse in the pores of this material. We introduce a new method—a void space histogram—to analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.",
author = "Daniel Holden and Jelfs, {Kim E.} and Abbie Trewin and Willock, {David J.} and Maciej Haranczyk and Cooper, {Andrew I.}",
year = "2014",
month = "6",
day = "19",
doi = "10.1021/jp500293s",
language = "English",
volume = "118",
pages = "12734–12743",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "24",

}

RIS

TY - JOUR

T1 - Gas diffusion in a porous organic cage

T2 - analysis of dynamic pore connectivity using molecular dynamics simulations

AU - Holden, Daniel

AU - Jelfs, Kim E.

AU - Trewin, Abbie

AU - Willock, David J.

AU - Haranczyk, Maciej

AU - Cooper, Andrew I.

PY - 2014/6/19

Y1 - 2014/6/19

N2 - Molecular dynamics simulations were used to investigate the diffusion of six small gas molecules in a crystalline porous organic cage, CC3. A flexible host model was used to simulate transient channel formation, the effects of which are reflected in the calculated diffusion coefficients for the six gases of 5.64 × 10–8, 5.94 × 10–9, 2.60 × 10–9, 9.60 × 10–9, 2.40 × 10–9, and 1.83 × 10–10 m2 s–1, respectively, for H2, N2, CO2, CH4, Kr, and Xe. By contrast, a larger gas molecule, SF6, was predicted to be unable to diffuse in the pores of this material. We introduce a new method—a void space histogram—to analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.

AB - Molecular dynamics simulations were used to investigate the diffusion of six small gas molecules in a crystalline porous organic cage, CC3. A flexible host model was used to simulate transient channel formation, the effects of which are reflected in the calculated diffusion coefficients for the six gases of 5.64 × 10–8, 5.94 × 10–9, 2.60 × 10–9, 9.60 × 10–9, 2.40 × 10–9, and 1.83 × 10–10 m2 s–1, respectively, for H2, N2, CO2, CH4, Kr, and Xe. By contrast, a larger gas molecule, SF6, was predicted to be unable to diffuse in the pores of this material. We introduce a new method—a void space histogram—to analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.

U2 - 10.1021/jp500293s

DO - 10.1021/jp500293s

M3 - Journal article

VL - 118

SP - 12734

EP - 12743

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 24

ER -