Calculation of the surface tension from multibody dissipative particle dynamics and Monte Carlo methods.
We report the calculation of the coexisting densities and surface tensions of the liquid-vapor equilibrium using the multibody dissipative particle dynamics and Monte Carlo (MMC) methods. We focus on the calculation of the surface tension by using the thermodynamic and mechanical routes. It is the first time that the test-area method is applied on the many-body conservative potential. We discuss the mechanical equilibrium of these two-phase systems by analyzing the profiles of the normal and tangential components of the pressure tensor using the Irving-Kirkwood and Kirkwood-Buff approaches. The profile of the configurational temperature is shown to establish the thermal equilibrium of these two-phase simulations carried out with large time steps. We complete this study to show the impact of the range of the many-body repulsive term of the conservative force on the surface tension. We conclude that the MMC method is an efficient sampling scheme to compute the interfacial properties of liquid-vapor interfaces using the multibody soft potential.
Ghoufi
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Institut de Physique de Rennes, UMR 6251 CNRS, Université Rennes 1, Rennes, France.
Malfreyt
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