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Transport and Helfand moments in the Lennard-Jones fluid.: I. Shear viscosity

par Viscardy, Sébastien ;Servantie, James ;Gaspard, Pierre
Référence The Journal of Chemical Physics, 126, 18, page (184512)
Publication Publié, 2007

Article révisé par les pairs

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Résumé :

The authors propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-type relation in terms of the variance of the so-called Helfand moment. This quantity is modified in order to satisfy systems with periodic boundary conditions usually considered in molecular dynamics. They calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. They show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method. © 2007 American Institute of Physics.