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Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids

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Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids. / Jiang, Shan; Jelfs, Kim; Holden, Dan et al.
In: Journal of the American Chemical Society, Vol. 135, No. 47, 2013, p. 17818-17830.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Jiang, S, Jelfs, K, Holden, D, Hasell, T, Chong, S, Haranczyk, M, Trewin, A & Cooper, A 2013, 'Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids', Journal of the American Chemical Society, vol. 135, no. 47, pp. 17818-17830. https://doi.org/10.1021/ja407374k

APA

Jiang, S., Jelfs, K., Holden, D., Hasell, T., Chong, S., Haranczyk, M., Trewin, A., & Cooper, A. (2013). Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids. Journal of the American Chemical Society, 135(47), 17818-17830. https://doi.org/10.1021/ja407374k

Vancouver

Jiang S, Jelfs K, Holden D, Hasell T, Chong S, Haranczyk M et al. Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids. Journal of the American Chemical Society. 2013;135(47):17818-17830. doi: 10.1021/ja407374k

Author

Jiang, Shan ; Jelfs, Kim ; Holden, Dan et al. / Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids. In: Journal of the American Chemical Society. 2013 ; Vol. 135, No. 47. pp. 17818-17830.

Bibtex

@article{71c2a73b65e84807abfeecc5cdf3c4a9,
title = "Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids",
abstract = "Some organic cage molecules have structures with protected, internal pore volume that cannot be in-filled, irrespective of the solid-state packing mode: that is, they are intrinsically porous. Amorphous packings can give higher pore volumes than crystalline packings for these materials, but the precise nature of this additional porosity is hard to understand for disordered solids that cannot be characterized by X-ray diffraction. We describe here a computational methodology for generating structural models of amorphous porous organic cages that are consistent with experimental data. Molecular dynamics simulations rationalize the observed gas selectivity in these amorphous solids and lead to insights regarding self-diffusivities, gas diffusion trajectories, and gas hopping mechanisms. These methods might be suitable for the de novo design of new amorphous porous solids for specific applications, where “rigid host” approximations are not applicable.",
author = "Shan Jiang and Kim Jelfs and Dan Holden and Tom Hasell and Sam Chong and M Haranczyk and Abbie Trewin and Andy Cooper",
year = "2013",
doi = "10.1021/ja407374k",
language = "English",
volume = "135",
pages = "17818--17830",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "AMER CHEMICAL SOC",
number = "47",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids

AU - Jiang, Shan

AU - Jelfs, Kim

AU - Holden, Dan

AU - Hasell, Tom

AU - Chong, Sam

AU - Haranczyk, M

AU - Trewin, Abbie

AU - Cooper, Andy

PY - 2013

Y1 - 2013

N2 - Some organic cage molecules have structures with protected, internal pore volume that cannot be in-filled, irrespective of the solid-state packing mode: that is, they are intrinsically porous. Amorphous packings can give higher pore volumes than crystalline packings for these materials, but the precise nature of this additional porosity is hard to understand for disordered solids that cannot be characterized by X-ray diffraction. We describe here a computational methodology for generating structural models of amorphous porous organic cages that are consistent with experimental data. Molecular dynamics simulations rationalize the observed gas selectivity in these amorphous solids and lead to insights regarding self-diffusivities, gas diffusion trajectories, and gas hopping mechanisms. These methods might be suitable for the de novo design of new amorphous porous solids for specific applications, where “rigid host” approximations are not applicable.

AB - Some organic cage molecules have structures with protected, internal pore volume that cannot be in-filled, irrespective of the solid-state packing mode: that is, they are intrinsically porous. Amorphous packings can give higher pore volumes than crystalline packings for these materials, but the precise nature of this additional porosity is hard to understand for disordered solids that cannot be characterized by X-ray diffraction. We describe here a computational methodology for generating structural models of amorphous porous organic cages that are consistent with experimental data. Molecular dynamics simulations rationalize the observed gas selectivity in these amorphous solids and lead to insights regarding self-diffusivities, gas diffusion trajectories, and gas hopping mechanisms. These methods might be suitable for the de novo design of new amorphous porous solids for specific applications, where “rigid host” approximations are not applicable.

U2 - 10.1021/ja407374k

DO - 10.1021/ja407374k

M3 - Journal article

VL - 135

SP - 17818

EP - 17830

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 47

ER -