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

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

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

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
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