Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations

Journal Article · Thu Jun 05 00:00:00 EDT 2014 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp500293s· OSTI ID:1384838

Holden, Daniel ^[1]; Jelfs, Kim E. ^[2]; Trewin, Abbie ^[3]; Willock, David J. ^[4]; Haranczyk, Maciej ^[5]; Cooper, Andrew I. ^[1]

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1. Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Crown Street, Liverpool L69 7ZD, United Kingdom
2. Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Crown Street, Liverpool L69 7ZD, United Kingdom; Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ, United Kingdom
3. Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Crown Street, Liverpool L69 7ZD, United Kingdom; Department of Chemistry, Lancaster University, Lancaster LA1 4YB, United Kingdom
4. Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom
5. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: SC0001015
• OSTI ID: 1384838
• Journal Information: Journal of Physical Chemistry. C, Vol. 118, Issue 24; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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