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A molecular dynamics investigation of the unusual concentration dependencies of Fick diffusivities in silica mesopores

✍ Scribed by Rajamani Krishna; Jasper M. van Baten

Book ID
108210204
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
505 KB
Volume
138
Category
Article
ISSN
1387-1811

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## Abstract Molecular Dynamic (MD) simulations were carried out to determine the Maxwell‐Stefan (M‐S) diffusivities, Đ~i~, and self‐diffusivities, __D__~i,self~, of methane (C1), ethane (C2), and propane (C3) for a variety of molecular loadings, __q__~i~, in three classes of zeolite topologies: (1)