Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 11, Issue 29, Pages 6132-6147Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b823295d
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Funding
- 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)
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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.
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