Structure and dynamics of bulk liquid Ga and the liquid-vapor interface: Anab initiostudy

2008 ◽  
Vol 77 (6) ◽  
Author(s):  
Luis E. González ◽  
David J. González
Keyword(s):  
Bulk Liquid ◽  
Vapor Interface ◽  
Structure And Dynamics ◽  
Liquid Vapor

Structure and Dynamics of the Aqueous Liquid−Vapor Interface:  A Comprehensive Particle-Based Simulation Study⊥

2006 ◽  
Vol 110 (8) ◽  
pp. 3738-3746 ◽  
Author(s):  
I-F. Will Kuo ◽  
Christopher J. Mundy ◽  
Becky L. Eggimann ◽  
Matthew J. McGrath ◽  
J. Ilja Siepmann ◽  
...  
Keyword(s):  
Simulation Study ◽  
Vapor Interface ◽  
Structure And Dynamics ◽  
Liquid Vapor

An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

2016 ◽  
Vol 28 (10) ◽  
pp. 107105 ◽  
Author(s):  
Beatriz G. del Rio ◽  
David J. González ◽  
Luis E. González
Keyword(s):  
Ab Initio ◽  
Bulk Liquid ◽  
Ab Initio Study ◽  
Vapor Interface ◽  
Atomic Transport ◽  
Liquid Vapor

Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method

1991 ◽  
Vol 6 (2) ◽  
pp. 298-302 ◽  
Author(s):  
L.M. Holzman ◽  
J.B. Adams ◽  
S.M. Foiles ◽  
W.N.G. Hitchon
Keyword(s):  
Surface Tension ◽  
Melting Temperature ◽  
Liquid System ◽  
Bulk Liquid ◽  
Embedded Atom Method ◽  
Vapor Interface ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Experimental Values ◽  
Liquid Vapor

The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.

A Numerical Description of a Liquid-Vapor Interface Based on the Second Gradient Theory

1995 ◽  
Vol 22 (1) ◽  
pp. 1-14 ◽  
Author(s):  
Didier Jamet ◽  
Olivier Lebaigue ◽  
Jean-Marc Delhaye ◽  
N. Coutris
Keyword(s):  
Gradient Theory ◽  
Vapor Interface ◽  
Second Gradient ◽  
Liquid Vapor
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