Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids

Jiang, Shan, Jelfs, Kim E, Holden, Daniel, Hasell, Tom ORCID: 0000-0003-4736-0604, Chong, Samantha Y ORCID: 0000-0002-3095-875X, Haranczyk, Maciej, Trewin, Abbie and Cooper, Andrew I ORCID: 0000-0003-0201-1021
(2013) Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (47). pp. 17818-17830.

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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.

Item Type: Article
Additional Information: ## TULIP Type: Articles/Papers (Journal) ##
Depositing User: Symplectic Admin
Date Deposited: 17 Feb 2015 15:29
Last Modified: 15 Dec 2022 16:51
DOI: 10.1021/ja407374k
Publisher's Statement : This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
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