## 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)
A molecular dynamic study of water/methane/propane
✍ Scribed by Zhang, Junfang; Guo, Yong; Yang, Ye; Kozielski, Karen
- Book ID
- 120925195
- Publisher
- Institute of Physics
- Year
- 2009
- Tongue
- English
- Weight
- 535 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0953-4075
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Computer simulations of an initially disordered molecular fluid composed of water and methane exhibit a phase-separation into a cylindrical core of methane molecules surrounded by an aqueous phase. A water/methane/methanol system also supports two phases, with only a weak preferential salvation of t
Molecular dynamics calculations have been used to investigate theeffect of temperature on the mobility of methane in faujasite. At room temperature, methane molecules reside mostly in the vicinity of the supercage walls. Migration between supercages of the zeolite structure occurs predominantly via