Výsledky vyhledávání - "Jarod J. Wolffis"

Predicting partial atomic charges in siliceous zeolites

Autor: Paul M. Forster, Amit Sharma, Jarod J. Wolffis, Keith V. Lawler, Danny E. P. Vanpoucke

Publikováno v: Microporous and Mesoporous Materials, 277, 184-196. Elsevier Science
Article

Partial atomic charge, which determines the magnitude of the Coulombic non-bonding interaction, represents a critical parameter in molecular mechanics simulations. Partial charges may also be used as a measure of physical properties of the system, ie

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6ced631f16eafff71c88e12a1664705
https://cris.maastrichtuniversity.nl/en/publications/6dc98314-78ef-485d-937f-768d5fcdd259

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Hydrogen Uptake on Coordinatively Unsaturated Metal Sites in VSB-5: Strong Binding Affinity Leading to High-Temperature D2/H2 Selectivity

Autor: Amit Sharma, Jesse L. C. Rowsell, Christopher T. Eckdahl, Keith V. Lawler, Jarod J. Wolffis, Cooper S. McDonald, Paul M. Forster, Stephen A. FitzGerald

Publikováno v: Langmuir. 33:14586-14591

We examine the adsorption of hydrogen and deuterium into the nanoporous nickel phosphate, VSB-5. On the basis of gas sorption analysis, VSB-5 exhibits one of the highest measured H2 heats of adsorption (HOA) for hydrogen (16 kJ/mol) yet reported. Thi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::647d8cba7f1333016f87c12cd318a26a
https://doi.org/10.1021/acs.langmuir.7b03580

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