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

被引：38

作者：

Goujon, Florent ^{[1
]}

Malfreyt, Patrice ^{[1
]}

Tildesley, Dominic J. ^{[2
]}

机构：

[1] Univ Blaise Pascal, ICCF, CNRS, UMR 6296, F-63177 Aubiere, France

[2] Batochime BCH, EPFL CECAM, CH-1015 Lausanne, Switzerland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 24期

关键词：

MONTE-CARLO SIMULATIONS; LONG-RANGE CORRECTIONS; VAPOR-LIQUID; PHASE-EQUILIBRIA; MOLECULAR SIMULATION; PLANAR; COEXISTENCE; PREDICTION; FLUIDS; INTERFACE;

D O I：

10.1063/1.4885351

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 theta(12), 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. (C) 2014 AIP Publishing LLC.

引用

页数：6

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