Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA).
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.
Biscay
F
F
Laboratoire de Thermodynamique et Interactions Moléculaires, FRE 3099 CNRS, Université Blaise Pascal, 63177 Aubière Cedex, France.
Ghoufi
A
A
Lachet
V
V
Malfreyt
P
P
D001554:Benzene / Q000737:chemistry; D003198:Computer Simulation; D003510:Cyclohexanes / Q000737:chemistry; D003517:Cyclopentanes / Q000737:chemistry; D006844:Hydrocarbons, Cyclic / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D013500:Surface Tension; D014050:Toluene / Q000737:chemistry
D003510:Cyclohexanes; D003517:Cyclopentanes; D006844:Hydrocarbons, Cyclic; D014050:Toluene; C506365:Cyclohexane; D001554:Benzene