NDLI: Relationships Among Liquid–Vapor Interfacial Region Properties: Predictions of a Thermodynamic Model

Content Provider	Springer Nature Link
Author	Carey, V. P. Wemhoff, A. P.
Copyright Year	2004
Abstract	In theoretical models and molecular dynamics simulations of the interfacial region between a liquid and vapor phase, three properties are usually of primary interest: the interfacial tension, the interfacial region thickness, and the density gradient in the interfacial region. While these properties can be determined from molecular dynamics simulations by collecting appropriate statistics, such results do not explicitly provide an indication of the interrelationship among these characteristics. This paper presents theoretical predictions of the relationships among interfacial tension, the interfacial region thickness, and the density gradient in the interfacial region that are derived from a theoretical model of the thermodynamic properties of the interfacial region. Explicit relations among interfacial region properties are obtained from a modified version of the classical mean field model that incorporates Redlich-Kwong fluid properties. Comparisons are presented that indicate that the theoretical relations among the interfacial region properties are consistent with trends indicated by experimental data. Use of the theoretical model relations to determine the interfacial tension using the mean density profile obtained from a molecular dynamics simulation is also explored. This method is shown to predict values comparable to traditional methods for determining interfacial tension in molecular dynamics simulations while requiring significantly less computational effort.
Starting Page	753
Ending Page	785
Page Count	33
File Format	PDF
ISSN	0195928X
Journal	International Journal of Thermophysics
Volume Number	25
Issue Number	3
e-ISSN	15729567
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2004-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Industrial Chemistry/Chemical Engineering Mechanics Condensed Matter
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics

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