Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)

被引：30

作者：

Biscay, F. ^{[1
,2
]}

Ghoufi, A. ^{[2
]}

Lachet, V. ^{[2
]}

Malfreyt, P. ^{[1
]}

机构：

[1] Univ Clermont Ferrand, CNRS, Lab Thermodynam & Interact Mol, FRE 3099, F-63177 Aubiere, France

[2] IFP, F-92852 Rueil Malmaison, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 29期

关键词：

LIQUID-VAPOR INTERFACE; MOLECULAR-DYNAMICS SIMULATIONS; EQUATION-OF-STATE; PHASE-EQUILIBRIA; N-ALKANES; ELECTROSTATIC INTERACTIONS; TRANSFERABLE POTENTIALS; THERMODYNAMIC PROPERTIES; COEXISTENCE PROPERTIES; COMPUTER-SIMULATIONS;

D O I：

10.1039/b823295d

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 report the calculation of the surface tension of cycloalkanes and aromatics by direct two-phase MC simulations using an anisotropic united atom model (AUA). In the case of aromatics, the polar version of the AUA-4 (AUA 9-sites) model is used. A comparison with the nonpolar models is carried out on the surface tension of benzene. The surface tension is calculated from different routes: the mechanical route using the Irving and Kirkwood (IK) and Kirkwood-Buff (KB) expressions; the thermodynamic route by using the test-area (TA) method. The different operational expressions of these definitions are presented with those of their long range corrections. The AUA potential allows to reproduce very well the dependence of the surface tension with respect to the temperature for cyclopentane, cyclohexane, benzene and toluene.

引用

页码：6132 / 6147

页数：16

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