Viscosity in molecular dynamics with periodic boundary conditions

S. Viscardy and P. Gaspard
Phys. Rev. E 68, 041204 – Published 23 October 2003
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Abstract

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 N>~2 hard disks in elastic collisions. We show that the viscosity coefficients already take values in good agreement with Enskog’s theory for N=2 hard disks in a hexagonal geometry.

  • Received 7 February 2003

DOI:https://doi.org/10.1103/PhysRevE.68.041204

©2003 American Physical Society

Authors & Affiliations

S. Viscardy and P. Gaspard

  • Center for Nonlinear Phenomena and Complex Systems, Université Libre de Bruxelles, Campus Plaine, Code Postal 231, B-1050 Brussels, Belgium

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Vol. 68, Iss. 4 — October 2003

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