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Molecular dynamics simulation of the liquid–vapor interface: The Lennard-Jones fluid
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In this paper, the influence of the cut-off distance to the interfacial properties is investigated and long-range corrections to both the dynamics and the surface tension are applied to obtain reliable data for the coexisting densities.Abstract:
In this work we present new molecular dynamics simulation results for the liquid–vapor interface of the pure Lennard-Jones fluid. Our aims were further investigations on the simulation setup and the simulation parameters to obtain reliable data for the coexisting densities as well as for the surface tension. The influence of the cut-off distance to the interfacial properties is investigated and long-range corrections to both the dynamics and the surface tension are applied. It is found that the saturated liquid densities from the surface simulations agree with those from the NpT+test particle method within 1% for sufficiently large simulation boxes; the saturated vapor densities agree within 4%. In order to obtain reliable values for the surface tension, cut-off radii of at least 5 molecular diameters supplemented by a tail correction are required.read more
Citations
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Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
TL;DR: In this paper, the authors show that observed disagreement between simulation results is due to the fact that different authors inadvertently simulated different model fluids, which results in different results for coexistence properties (orthobaric densities, normal and tangential pressure profiles, and surface tension).
Journal ArticleDOI
Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces
Tsun-Mei Chang,Liem X. Dang +1 more
TL;DR: This paper presents a review of the application of molecular dynamics simulation methods, including which polarizable potential models were used to describe interactions among species, to a variety of chemical and physical processes in solutions and at interfaces.
Journal ArticleDOI
Direct calculation of liquid–vapor phase equilibria from transition matrix Monte Carlo simulation
TL;DR: In this article, an approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described, which relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard and Silver.
Journal ArticleDOI
Monte Carlo methods for phase equilibria of fluids
TL;DR: An overview of Monte Carlo methods for simulations of the phase behaviour of fluids can be found in this article, where the Gibbs ensemble method and histogram-reweighting Monte Carlo techniques are described in detail.
Journal ArticleDOI
From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
TL;DR: This work presents a Gaussian charge polarizable model (GCPM) based on the model developed earlier by Chialvo and Cummings which is, to the authors' knowledge, the first that satisfies the water monomer and dimer properties, and simultaneously yields very accurate predictions of dielectric, structural, vapor-liquid equilibria, and transport properties, over the entire fluid range.
References
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Book
Molecular theory of capillarity
John S. Rowlinson,B. Widom +1 more
TL;DR: The theory of Van Der Waals statistical mechanics of the liquid-gas surface model fluids in the mean-field approximation computer simulation of the calculation of the density profile three-phase equilibrium interfaces near critical points as mentioned in this paper.
Journal ArticleDOI
Computer simulation of a gas–liquid surface. Part 1
TL;DR: In this article, Monte Carlo and molecular dynamic simulations of the surface of a system of Lennard-Jones (12, 6) molecules have been carried out at temperatures which span most of the liquid range, showing that the density profile, as a function of height, falls monotonically from the density of the bulk liquid to that of gas.
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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.
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A Tentative Statistical Theory of Macleod's Equation for Surface Tension, and the Parachor
TL;DR: In this paper, the surface tension σ of a liquid in equilibrium with its own vapour, where σ = const. ( ρ liq. c. = P, is shown to be a constant (very nearly) for any given substance, independent of the temperature over a wide range, from the critical temperature Tc downwards.
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Vapour liquid equilibrium of a pure fluid from test particle method in combination with NpT molecular dynamics simulations
Dietmar Möller,Johann Fischer +1 more
TL;DR: In this paper, the vapour liquid equilibrium of a pure fluid is derived by molecular dynamics simulations in an NpT-ensemble into which test particles are inserted to calculate the chemical potential.