Microscopic Theory of Liquid Interfaces in Molecular Systems

DOIResolve DOI: http://doi.org/10.1109/ICMENS.2005.72
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Proceedings titleProceedings of the 2005 International Conference on MEMS, NANO, and Smart Systems (ICMENS'05)
Conference2005 International Conference on MEMS, NANO AND Smart Systems (ICMENS 2005), 24-27 July 2005, Banff, Alberta, Canada, 2005
Pages209213; # of pages: 5
AbstractA statistical-mechanical theory of inhomogeneous polyatomic fluids is proposed. It enables microscopic description of liquid interfaces in molecular systems with both non-polar and polar species. The method introduces a site-site generalization of the Lovett-Mow-Buff-Wertheim integro-differential equation for the one-particle density distributions to polyatomic fluids. It uses the inhomogeneous site-site direct correlation functions of molecular fluid consistently constructed by nonlinear interpolation between the homogeneous ones. The site-site correlations of the coexisting bulk phases are obtained from the reference interaction site model (RISM) integral equation with the closure approximation proposed by Kovalenko and Hirata. The theory is applied to the planar liquid-vapor as well as liquid-liquid interfaces of n-hexane and methanol in ambient conditions.
Publication date
PublisherIEEE Computer Society
AffiliationNational Research Council Canada; National Institute for Nanotechnology
Peer reviewedYes
NRC number55
NPARC number12338927
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Record identifier6de4946d-76f3-4141-b519-687d47622586
Record created2009-09-11
Record modified2016-05-09
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