Studies on Gas-liquid Phase Diagram of Lennard-Jones Fluid via Particle Exchange Molecular Dynamics Simulation

Abstract

Abstract: A Particle Exchange Molecular Dynamics(PEMD) simulation method is proposed to study the gas-liquid phase diagram of Lennard-Jones fluid. In the simulation, two coupled boxes are adopted to represent the gas phase and the liquid phase, respectively. The equilibrium is achieved via exchanging particles between two simulation boxes only by direct comparison of their respective chemical potentials, which are calculated by using Widom method. Finally, two coupled simulation boxes possess the same temperature, pressure and particle chemical potential. The resulted gas-liquid phase diagram is in good agreement with that obtained by using other methods.

Key words: Molecular dynamics(MD), Simulation, Lennard-Jones fluid, Phase diagram

CLC Number:

O641

TrendMD:

OUYANG Wen-Ze, SUN Zhao-Yan, LV Zhong-Yuan, AN Li-Jia . Studies on Gas-liquid Phase Diagram of Lennard-Jones Fluid via Particle Exchange Molecular Dynamics Simulation[J]. Chem. J. Chinese Universities, 2005, 26(3): 507.

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Studies on Gas-liquid Phase Diagram of Lennard-Jones Fluid via Particle Exchange Molecular Dynamics Simulation

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