Criticality of a liquid-vapor interface from an inhomogeneous integral equation theory

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DOIResolve DOI: http://doi.org/10.1039/B507761C
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TypeArticle
Journal titlePhysical Chemistry Chemical Physics
Volume7
Issue24
Pages41324137; # of pages: 6
AbstractA microscopic theory is developed to study the liquid-vapor interfacial properties of simple fluids with ab initio treatment of the inhomogeneous two-body correlation functions, without any interpolation. It consists of the inhomogeneous Ornstein-Zernike equation coupled with the Duh-Henderson-Verlet closure and the Lovett-Mou-Buff-Wertheim equation. For the liquid-vapor interface of the Lennard-Jones fluid, we obtained the density profile and the surface tension, as well as their critical behaviour. In particular, we identified non-classical critical exponents. The theory accurately predicts the phase diagram and the interfacial properties in a very good agreement with simulations. We also showed that the method leads to true capillary-wave asymptotics in the macroscopic limit.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; National Institute for Nanotechnology
Peer reviewedYes
NRC number52
NPARC number12327726
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Record identifier3f567400-287f-472f-b541-dcc9973e6867
Record created2009-09-10
Record modified2016-05-09
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