Journal ArticleDOI
Generalized equation of state for Lennard-Jones fluids—I. Pure fluids and simple mixtures
TLDR
In this paper, an extensive computer simulation (molecular dynamics) has been done for the calculation of PVT data of Lennard-Jones fluids and their binary equimolar mixture in a wide range of pressures and temperatures.About:
This article is published in Fluid Phase Equilibria.The article was published on 1988-01-01. It has received 56 citations till now. The article focuses on the topics: Equation of state.read more
Citations
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Journal ArticleDOI
The Lennard-Jones equation of state revisited
TL;DR: In this paper, a modified Benedict-Webb-Rubin (MBWR) equation of state for the Lennard-Jones (LJ) fluid is presented and compared with the simulation data of this work, and previously published Gibbs ensemble data.
Journal ArticleDOI
Equation of State for the Lennard-Jones Fluid
TL;DR: In this article, an empirical equation of state correlation is proposed for the Lennard-Jones model fluid based on a large molecular simulation data set and thermal virial coefficients, which is valid for temperatures 0.5 < T/Tc < 7 and pressures up to p/pc = 500.
Journal ArticleDOI
Diffusion and viscosity equations of state for a Lennard-Jones fluid obtained from molecular dynamics simulations
Richard L. Rowley,M. M. Painter +1 more
TL;DR: In this article, the self-diffusion and viscosity coefficients for a Lennard-Jones fluid at 171 conditions spanning the range 0≤p petertodd +≤1.0 and 0.8≤T petertodd + ≥ 4.0 were calculated using the mean-squared-displacement (MSD) formula.
Journal ArticleDOI
Integral equation theory for uncharged liquids: The Lennard‐Jones fluid and the bridge function
Der‐Ming Duh,A. D. J. Haymet +1 more
TL;DR: In this article, a semi-phenomenological approximation for the bridge function of the Lennard-Jones fluid was proposed, in the form of the pair correlation function g(r).
Journal ArticleDOI
Exact calculations of fluid-phase equilibria by Monte Carlo simulation in a new statistical ensemble
TL;DR: In this article, a Monte Carlo simulation in the Gibbs ensemble was used for phase equilibria in two mixtures of simple monatomic fluids, the systems argon-krypton and neon-xenon.
References
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Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Phase Transitions of the Lennard-Jones System
Jean-Pierre Hansen,Loup Verlet +1 more
TL;DR: In this paper, Monte Carlo computations have been performed in order to determine the phase transitions of a system of particles interacting through a Lennard-Jones potential, and an indirect determination of the phase transition of the hard-sphere gas is made which is essentially in agreement with the results of more direct calculations.
Journal ArticleDOI
Equation of state for the Lennard-Jones fluid
TL;DR: In this article, a modified Benedict-Webb-Rubin equation has been used to derive an equation of state for the Lennard-Jones fluid that is valid over a wide range of temperatures and densities.
Journal ArticleDOI
Phase Transition of the Lennard-Jones System. II. High-Temperature Limit
Journal ArticleDOI
Perturbation Theory and Equation of State for Fluids
Dominique Levesque,Loup Verlet +1 more
TL;DR: In this paper, a semi-empirical approximation of the Lennard-Jones liquid with hard spheres with a temperature-dependent diameter has been proposed, which is shown to converge very rapidly for the liquid.