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

Abstract

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

References in corpus (5)

• Chaotic Scattering Theory, Thermodynamic Formalism, and Transport Coefficients
• Chaotic Scattering Theory of Transport and Reaction-Rate Coefficients
• Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity
• Viscosity in molecular dynamics with periodic boundary conditions
• Viscosity in the escape-rate formalism

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