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

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

2007-01-11

arxiv.org/abs/cond-mat/0701253v1

J. Chem. Phys. 126, 184512 (2007)

Physics

Condensed Matter

Statistical Mechanics

Submitted to the Journal of Chemical Physics

Scientific paper

10.1063/1.2724820

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.

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