Complete ab initio three-body nonadditive potential in Monte Carlo simulations of vapor–liquid equilibria and pure phases of argon

2001 ◽  
Vol 114 (21) ◽  
pp. 9518-9531 ◽  
Author(s):  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Pure Phases ◽  
Vapor Liquid Equilibria ◽  
Three Body ◽  
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

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.

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

2010 ◽  
Vol 1260 ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Heike C. Herper ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Curie Temperature ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Phase Diagram ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Coupling ◽  
Doped Zno ◽  
Co Concentrations

AbstractTransition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

scholarly journals Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium

2021 ◽  
Vol 23 (1) ◽  
pp. 311-319
Author(s):  
Zhi Li ◽  
Christophe Winisdoerffer ◽  
François Soubiran ◽  
Razvan Caracas
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Electronic States ◽  
Gibbs Ensemble ◽  
Metallic System ◽  
Excited Electronic States ◽  
Ensemble Monte Carlo ◽  
Vapor Equilibrium ◽  
Gibbs Ensemble Monte Carlo

We extend the application of the ab initio Gibbs ensemble method to the metallic system by including the contribution of excited electronic states.

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