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

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We 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-like 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. We calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. We show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method.
Submitted to the Journal of Chemical Physics

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Statistical Mechanics, Mesoscale and Nanoscale Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/128831

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0701253
 http://arxiv.org/abs/cond-mat/0701253
 J. Chem. Phys. 126, 184512 (2007)
 doi:10.1063/1.2724820

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