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The role of the intermolecular potential on the dynamics of ethylene confined in cylindrical nanopores

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The role of the intermolecular potential on the dynamics of ethylene confined in cylindrical nanopores

Content Provider	Royal Society of Chemistry (RSC)
Author	Mota, José P. B. Cruz, Fernando J. A. L. Müller, Erich A.
Copyright Year	2011
Abstract	The influence of the molecular force field upon the transport properties of ethylene is studied by molecular dynamics simulations, addressing both the bulk fluid and the confined phases within pristine single-walled carbon nanotubes. Five different molecular models with different degrees of coarse-graining were selected, spanning from a simple isotropic Lennard–Jones sphere to a fully detailed all-atom description. The fluid was probed for its self-diffusion coefficient under isochoric (0.026 ≤ ρ (mol L−1) ≤ 15.751) and isothermal (220 ≤ T (K) ≤ 340) conditions, both in the sub- and supercritical regions (Tbulkc = 282.4 K). Although the particular details of each potential model are seen to be nearly irrelevant to the bulk fluid dynamics, they are crucial to correctly describe the inhomogeneous system. The most important aspects affecting fluid transport are the existence/absence of explicit electrostatic contributions and the molecular shape. The effect of temperature on the confined fluid self-diffusion is described by the Arrhenius law, D = Aexp(−Ea/RT), and the nonlinear density dependencies of the activation energy (Ea/R) and pre-exponential factor (A) have been fitted here to empirical equations. In spite of the quasi one-dimensional confining nature of SWCNTs, the isothermal results (T = 300 K) obtained for the bulk and confined systems collapse onto a unique master curve, D = D0ρλ, suggesting that the self-diffusion coefficient of a confined fluid can be estimated from its molecular density, an easily accessible property.
Starting Page	270
Ending Page	281
Page Count	12
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	1
Issue Number	2
Journal	RSC Advances
DOI	10.1039/c1ra00019e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Isothermal process Fluid dynamics Pre-exponential factor Ethylene Molecular dynamics Supercritical fluid Lennard Carbon nanotube Jones Isotropy Force field (fiction) AEC Regent III RT The Fluid Isochoric process Arrhenius equation Activation energy Self-diffusion
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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