Fully a priori prediction of the vapor-liquid equilibria of Ar, Kr, and Xe from ab initio two-body plus three-body interatomic potentials

2019 ◽  
Vol 151 (3) ◽  
pp. 034509 ◽  
Author(s):  
Ulrich K. Deiters ◽  
Richard J. Sadus
Keyword(s):  
Ab Initio ◽  
A Priori ◽  
Interatomic Potentials ◽  
Vapor Liquid Equilibria ◽  
Three Body ◽  
Vapor Liquid

Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H2-H2 and F2-F2

2019 ◽  
Vol 233 (4) ◽  
pp. 493-525 ◽  
Author(s):  
Pham Van Tat ◽  
Ulrich K. Deiters
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Equation Of State ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Vapor Pressures ◽  
Intermolecular Potentials ◽  
Vapor Liquid Equilibria ◽  
Three Body ◽  
Vapor Liquid

Abstract In this work, we have been carried out GEMC-NVT simulations in the temperature range 18 K–32 K for fluid hydrogen and in range 60 K–140 K for fluid fluorine using four our developed ab initio 5-site intermolecular potentials for dimers H2-H2 and F2-F2, respectively. The thermodynamic properties of vapor-liquid equilibria and the critical points of fluids hydrogen and fluorine were calculated with the obtained densities of coexisting phases and vapor pressures. The simulation results drived from ab initio pair potentials were compared with those from ab initio potential plus three-body Axilrod-Teller potential and experimental data as well as those from Monte Carlo simulation using Lennard-Jones potentials, Deiters equation of state (D1-EOS) and Benedict-Webb-Rubin equation of state (EOS) reported in the literature.

Prediction of Vapor–Liquid Equilibria for Pb–Pd and Pb–Pt Alloys Using Ab Initio Methods in Vacuum Distillation

2017 ◽  
Vol 46 (7) ◽  
pp. 1514-1521 ◽  
Author(s):  
Xiumin Chen ◽  
Baoqiang Xu ◽  
Bin Yang ◽  
Dachun Liu ◽  
HongWei Yang
Keyword(s):  
Ab Initio ◽  
Vacuum Distillation ◽  
Ab Initio Methods ◽  
Pt Alloys ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

Monte Carlo simulations of vapor–liquid equilibria of neon using an accurate ab initio pair potential

2004 ◽  
Vol 218 (2) ◽  
pp. 285-289 ◽  
Author(s):  
Muthusamy Venkatraj ◽  
Christoph Bratschi ◽  
Hanspeter Huber ◽  
Robert J Gdanitz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Pair Potential ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid
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