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Article Dans Une Revue Journal of Chemical Physics Année : 2014

The gas-liquid surface tension of argon : a reconciliation between experiment and simulation.

Résumé

We present a simulation of the liquid-vapor interface of argon with explicit inclusion of the three-body interactions. The three-body contributions to the surface tension are calculated using the Kirkwood-Buff approach. Monte Carlo calculations of the long-range corrections to the three-body contribution are calculated from the radial distribution function g (2)(z 1, cos θ12, r 12). Whereas the effective two-body potentials overestimate the surface tension by more than 15%, the inclusion of the three-body potential provides an excellent agreement with the experimental results for temperatures up to 15 K below the critical temperature. We conclude that the three-body interactions must be explicitly included in accurately modelling the surface tension of argon.

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Chimie
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Dates et versions

hal-01084928 , version 1 (20-11-2014)

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Florent Goujon, Patrice Malfreyt, Dominic J. Tildesley. The gas-liquid surface tension of argon : a reconciliation between experiment and simulation.. Journal of Chemical Physics, 2014, 140, pp.244710. ⟨10.1063/1.4885351⟩. ⟨hal-01084928⟩
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