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

Literature Information

Publication Date 2009-05-20
DOI 10.1039/B823295D
Impact Factor 3.676
Authors

A. Ghoufi, V. Lachet


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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