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

Journal Article · Sat Jan 01 04:00:00 EST 1994 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics; (United States)

DOI:https://doi.org/10.1103/PhysRevE.49.359· OSTI ID:5284828

Palmer, B J ^[1]

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1. Analytic Sciences Department, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)

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/[tau][sub [ital H]]=[mu][ital k][sup 2]/[rho], where [ital k] is the wave vector of the fluctuation, [mu] is the shear viscosity, and [rho] is the density. Thus, determination of [tau][sub [ital H]] leads directly to [mu]. 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 [ital et] [ital al]. [J. Chem. Phys. 79, 926 (1983)].

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 5284828
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics; (United States), Journal Name: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics; (United States) Vol. 49:1; ISSN PLEEE8; ISSN 1063-651X
• Country of Publication: United States
• Language: English

Related Subjects

661300 -- Other Aspects of Physical Science-- (1992-)
665000* -- Physics of Condensed Matter-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
CORRELATION FUNCTIONS
FLUCTUATIONS
FLUID FLOW
FLUIDS
FUNCTIONS
LENNARD-JONES POTENTIAL
LIQUIDS
OXIDES
OXYGEN COMPOUNDS
POTENTIALS
TRANSPORT THEORY
VARIATIONS
VISCOUS FLOW