Surface tension of short flexible Lennard-Jones chains : Corresponding states behavior Article - Août 2010

Guillaume Galliero

Guillaume Galliero, « Surface tension of short flexible Lennard-Jones chains : Corresponding states behavior  », Journal of Chemical Physics, août 2010, p. 074705. ISSN 0021-9606

Abstract

Molecular dynamics simulations of surface tensions of short flexible Lennard-Jones chains, composed of 2, 3, 4, and 5 segments, have been performed in this work. Using the simulation results, it is shown that the reduced surface tension depends only on the chain length and the reduced temperature. As a consequence, simple three parameters corresponding states using the acentric factor is shown to yield an excellent estimation of the reduced surface tension of the flexible Lennard-Jones chain fluid model. In addition, it has been noticed that the reduced surface tension of this fluid model is a unique function of the coexisting liquid and vapor reduced densities i.e., there exist a universal Parachor behavior for all chain lengths tested. When applied to real fluids, this universal behavior holds rather well for a large class of real species which can be nonspherical, nonlinear, and even polar. Only the surface tension of hydrogen-bonding compounds seems to largely deviate from this universal Parachor behavior. These interesting features of the surface tension, written in appropriate scaled forms, can probably be used to improve molecular models, in particular, those on which modern molecular based equations of state rely on.

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