All-Atom Force Field for the Prediction of Vapor−Liquid Equilibria and Interfacial Properties of HFA134a

2009 ◽  
Vol 113 (1) ◽  
pp. 178-187 ◽  
Author(s):  
Robson P. S. Peguin ◽  
Ganesh Kamath ◽  
Jeffrey J. Potoff ◽  
Sandro R. P. da Rocha
Keyword(s):  
Force Field ◽  
Interfacial Properties ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

scholarly journals Molecular Interactions at Vapor-Liquid Interfaces Binary Mixtures of Simple Fluids

2021 ◽  
Author(s):  
Simon Stephan ◽  
Hans Hasse
Keyword(s):  
Liquid Phase ◽  
Interfacial Properties ◽  
Binary Interaction ◽  
Binary Interaction Parameter ◽  
Gradient Theory ◽  
Solution Theory ◽  
Conformal Solution Theory ◽  
Vapor Liquid Equilibria ◽  
Dynamics Simulations ◽  
Vapor Liquid

Properties of vapor-liquid equilibria and planar interfaces of binary Lennard-Jones truncated and shifted mixtures were investigated with molecular dynamics simulations, density gradient theory, and conformal solution theory at constant liquid phase composition and temperature. The results elucidate the influence of the liquid phase interactions on the interfacial properties (surface tension, surface excess, interfacial thickness, and enrichment). The studied mixtures differ in the ratios of the dispersion energies of the two components ɛ2/ɛ1 and the binary interaction parameter ξ. By varying ξ and ɛ2/ɛ1, a variety of types of phase behavior is covered by this paper. The dependence of the interfacial properties on the variables ξ and ɛ2/ɛ1 reveals regularities that can be explained by conformal solution theory of the liquid phase. It is thereby shown that the interfacial properties of the mixtures are dominated by the mean liquid phase interactions whereas the vapor phase has only a minor influence.

scholarly journals Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

2019 ◽  
Vol 485 ◽  
pp. 239-247 ◽  
Author(s):  
Sebastián Caro-Ortiz ◽  
Remco Hens ◽  
Erik Zuidema ◽  
Marcello Rigutto ◽  
David Dubbeldam ◽  
...  
Keyword(s):  
Force Field ◽  
Molecular Simulation ◽  
Electrostatic Interactions ◽  
Field Performance ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

Application of TraPPE-UA force field for determination of vapor–liquid equilibria of carboxylate esters

2006 ◽  
Vol 240 (1) ◽  
pp. 46-55 ◽  
Author(s):  
Ganesh Kamath ◽  
Jason Robinson ◽  
Jeffrey J. Potoff
Keyword(s):  
Force Field ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

An Improved Force Field for the Prediction of the Vapor−Liquid Equilibria for Carboxylic Acids

2004 ◽  
Vol 108 (37) ◽  
pp. 14130-14136 ◽  
Author(s):  
Ganesh Kamath ◽  
Feng Cao ◽  
Jeffrey J. Potoff
Keyword(s):  
Force Field ◽  
Carboxylic Acids ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid
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