Journal ArticleDOI
Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation
Reads0
Chats0
TLDR
In this article, a method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation, given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line.Abstract:
A method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation. Given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line. In each simulation, the pressure is adjusted to satisfy chemical potential equality according to the Gibbs-Duhem equation. Each coexistence point is determined by just one simulation, and particle insertions are never performed or attempted. Vapourliquid coexistence for the Lennard-Jones model is evaluated, and extensions are discussed.read more
Citations
More filters
Journal ArticleDOI
Vapour-liquid equilibria for dipolar two-centre Lennard-Jones fluids by Gibbs-Duhem integration
TL;DR: In this article, the starting coexistence points of the Gibbs-Duhem integrations are obtained by the Maxwell construction and critical temperatures and densities are estimated from the law of rectilinear diameter and the critical scaling relation.
Journal ArticleDOI
Recent developments and outstanding challenges in theory and modeling of liquid metals
TL;DR: In this article, the authors review recent progress in accurately modeling properties related to liquid metals and alloys, and examine the ability to provide true material specific models, and to use those models to examine real quantities of interest.
Journal ArticleDOI
Efficient Determination of Hugoniot States Using Classical Molecular Simulation Techniques
John K. Brennan,Betsy M. Rice +1 more
TL;DR: In this paper, the authors present a methodology for the efficient calculation of the shock Hugoniot using standard molecular simulation techniques, which is an extension of an equation of state methodology proposed by Erpenbeck [1992, Phys. Rev. A, 46, 6406] and is considered as an alternative to other methods that generate Hugonio properties.
Journal ArticleDOI
On the Calculation of Supercritical Fluid−Solid Equilibria by Molecular Simulation
Simón Albo and,Erich A. Müller +1 more
TL;DR: In this paper, the intermolecular potentials apt for the molecular simulation of solubilities of solids in supercritical fluids are briefly reviewed, and it is shown how an accurate description and modeling of the solute solid-phase properties is a prerequisite for the determination of the Solubility of Solids in Supercritical fluids.
Journal ArticleDOI
Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model
TL;DR: An efficient technique to find the absolute chemical potential and melting point of a fully-flexible molecule is outlined, using one set of simulations to compute the solid absolutechemical potential and one setof simulations to computed the solid-liquid free energy difference.
References
More filters
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
TL;DR: In this article, a methodology is presented for Monte Carlo simulation of fluids in a new ensemble that can be used to obtain phase coexistence properties of multicomponent systems from a single computer experiment.
Journal ArticleDOI
Phase equilibria by simulation in the Gibbs ensemble
TL;DR: In this article, the Gibbs-ensemble Monte Carlo simulation methodology for phase equilibrium calculations proposed by Panagiotopoulos is generalized and applied to mixture and membrane equilibria, and an alternative derivation of the Gibbs simulation criteria based on the limiting distributions for the appropriate statistical mechanical ensembles is presented.
Journal ArticleDOI
Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review
TL;DR: Gibbs Ensemble Monte Carlo (GEMC) as mentioned in this paper is a widely used Monte Carlo method for direct determination of phase coexistence in fluids, which requires only a single simulation per coexistence point.