期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 29, 页码 6132-6147出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b823295d
关键词
-
资金
- French Agence Nationale de la Recherche (ANR) [ANR-07-BLAN-0268]
- Agence Nationale de la Recherche (ANR) [ANR-07-BLAN-0268] Funding Source: Agence Nationale de la Recherche (ANR)
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据