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

Development of the trappe force field for ammonia

2010 ◽  
Vol 75 (5) ◽  
pp. 577-591 ◽  
Author(s):  
Ling Zhang ◽  
J. Ilja Siepmann
Keyword(s):  
Dielectric Constant ◽  
Nitrogen Atom ◽  
Force Field ◽  
Electrostatic Interactions ◽  
Hydrogen Atoms ◽  
Site Model ◽  
Lennard Jones ◽  
Hydrogen Position ◽  
Partial Charges ◽  
Vapor Liquid

The transferable potentials for phase equilibria (TraPPE) force field is extended through the development of a non-polarizable five-site ammonia model. In this model, the electrostatic interactions are represented by three positive partial charges placed at the hydrogen position and a compensating partial charge placed on an M site that is located on the C3 molecular axis and displaced from the nitrogen atom toward the hydrogen atoms. The repulsive and dispersive interactions are represented by placing a single Lennard–Jones site at the position of the nitrogen atom. Starting from the five-site model by Impey and Klein (Chem. Phys. Lett. 1984, 104, 579), this work optimizes the Lennard–Jones parameters and the magnitude of the partial charges for three values of the M site displacement. This parameterization is done by fitting to the vapor–liquid coexistence curve of neat ammonia. The accuracy of the three resulting models (differing in the displacement of the M site) is assessed through computation of the binary vapor–liquid equilibria with methane, the structure and the dielectric constant of liquid ammonia. The five-site model with an intermediate displacement of 0.08 Å for the M site yields a much better value for the dielectric constant, whereas differences in the other properties are quite small.

Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

2007 ◽  
Vol 260 (2) ◽  
pp. 218-231 ◽  
Author(s):  
Manish S. Kelkar ◽  
Jake L. Rafferty ◽  
Edward J. Maginn ◽  
J. Ilja Siepmann
Keyword(s):  
Molecular Simulation ◽  
Polyhydric Alcohols ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

Molecular simulation of vapor–liquid equilibria of toxic gases

2004 ◽  
Vol 220 (1) ◽  
pp. 1-6 ◽  
Author(s):  
Wu Lin ◽  
Qingyuan Yang ◽  
Chongli Zhong
Keyword(s):  
Molecular Simulation ◽  
Toxic Gases ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid
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