Analytic perturbative FMSA equation of state and thermodynamic properties from Monte Carlo simulation of the Kihara potential with a spherical core

2015 ◽  
Vol 113 (9-10) ◽  
pp. 1076-1090 ◽  
Author(s):  
José M.G. Palanco ◽  
Luis G. MacDowell
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Equation Of State ◽  
Thermodynamic Properties ◽  
Kihara Potential ◽  
Spherical Core

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.

Thermodynamic properties of the Lennard-Jones FCC solid: perturbation theory parameterisation and Monte Carlo simulation

2019 ◽  
Vol 118 (1) ◽  
pp. e1582813 ◽  
Author(s):  
Mostafa Abolala ◽  
Kiana Peyvandi ◽  
Farshad Varaminian ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Perturbation Theory ◽  
Thermodynamic Properties ◽  
Lennard Jones

Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation

2004 ◽  
Vol 224 (1) ◽  
pp. 73-81 ◽  
Author(s):  
M. Goktug Ahunbay ◽  
Spyridon Kranias ◽  
Véronique Lachet ◽  
Philippe Ungerer
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Heavy Hydrocarbons

Monte Carlo Simulation of Liquid Water and an Evaluation of Thermodynamic Properties

1991 ◽  
Vol 6 (4-6) ◽  
pp. 275-289 ◽  
Author(s):  
Kazuhiko Honda ◽  
Kazuo Kitaura ◽  
Kichisuke Nishimoto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Liquid Water

Monte Carlo simulation on thermodynamic properties of a heteropolymer chain

2001 ◽  
Vol 115 (8) ◽  
pp. 3951-3956 ◽  
Author(s):  
Yuanyuan Wang ◽  
Hanning Chen ◽  
Haojun Liang
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Thermodynamic Properties
Sign in / Sign up

Export Citation Format

Share Document