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Viscosity in molecular dynamics with periodic boundary conditions

par Viscardy, Sébastien ;Gaspard, Pierre
Référence Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 68, 4, page (041204)
Publication Publié, 2003

Article révisé par les pairs

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Résumé :

We report a study of viscosity by the method of Helfand moment in systems with periodic boundary conditions. We propose a new definition of Helfand moment which takes into account the minimum image convention used in molecular dynamics with periodic boundary conditions. Our Helfand-moment method is equivalent to the method based on the Green-Kubo formula and is not affected by ambiguities due to the periodic boundary conditions. Moreover, in hard-ball systems, our method is equivalent to that developed by Alder, Gass, and Wainwright [J. Chem. Phys. 53, 3813 (1970)]. We apply and verify our method in a fluid composed of [Formula presented] hard disks in elastic collisions. We show that the viscosity coefficients already take values in good agreement with Enskog’s theory for [Formula presented] hard disks in a hexagonal geometry. © 2003 The American Physical Society.