PMID: 18517389Jun 4, 2008Paper

Expressions for local contributions to the surface tension from the virial route

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
A GhoufiP Malfreyt


The expression of the surface tension using the virial route has been reinvestigated in order to establish a local version of the surface tension and of its long-range corrections. In fact, giving a local surface tension is very important for the simulation from a methodological viewpoint. It is also of basic interest to associate the profile of the intrinsic part of the surface tension with that of the long-range corrections to make the surface tension calculation consistent between the different approaches that can be used. Working expressions for two-phase systems interacting through dispersion-repulsion (Lennard-Jones) and Coulombic (Ewald summation) interactions are proposed. Different operational expressions of the surface tension are compared in the cases of n -pentane, carbon dioxide, and water liquid-vapor equilibria for which the orders of magnitude between the electrostatic and dispersion forces are different.


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