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January 1, 1994Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics147 citations

Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids

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BPBruce Palmer

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Abstract

The usual approach to calculating shear viscosities and other thermal transport coefficients from equilibrium molecular-dynamics simulations has been to evaluate the appropriate Green-Kubo relation. An alternative to this method is to examine the long-time behavior of correlations formed from the amplitudes of spontaneous fluctuations in transverse momentum fields (transverse-current autocorrelation functions). For systems in the hydrodynamic limit, long-wavelength fluctuations in transverse momentum fields decay exponentially with a decay constant 1/₇=k^2/, where k is the wave vector of the fluctuation, is the shear viscosity, and is the density. Thus, determination of ₇ leads directly to. This approach is used to calculate the shear viscosity for the Lennard-Jones fluid, liquid carbon dioxide, and the TIP4P model of water of Jorgensen et al. J. Chem. Phys. 79, 926 (1983).

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Cite This Study

Bruce Palmer (1994) studied this question.

synapsesocial.com/papers/69d9099d31221da40c64f55ehttps://doi.org/10.1103/physreve.49.359
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