Thermal Transport Coefficients via Molecular Dynamics

Details Thermal Transport Coefficients via Molecular Dynamics Thermal Transport Coefficients via Molecular Dynamics

Jan 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995phdt........11r&link_type=abstract

Thesis (PH.D.)--THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL, 1995.Source: Dissertation Abstracts International, Volume: 56

Statistics

Computation

Noble Gases, Diffusion, Shear Viscosity

Scientific paper

The transport properties of spherically symmetric, nonpolar, neutral gases, such as the noble gases are investigated. Specifically the transport coefficients of diffusion, shear viscosity and thermal conductivity are computed over a density range spanning three orders of magnitude and a temperature range spanning two orders of magnitude. The Lennard-Jones gas was used to model the noble gases and the computations were performed using the molecular dynamics technique. To facilitate this investigation, particularly in regards to the large density variations, a new technique, termed hybrid molecular dynamics, was developed. The design, construction, optimization and verification of this tool is described. Data tables and graphs representing the thermal transport coefficients over nine different isotherms are presented, along with graphs over four isochores. Particular attention has been paid to the density dependence of the transport coefficients and the second transport virial coefficient for shear viscosity and thermal conductivity has been computed for the isotherms, thus enabling a rigorous test of the kinetic theory of Rainwater and Friend to be performed, as well as a comparison with modified Enskog theory. The Rainwater and Friend theory was found to give a more satisfactory description of the results than the modified Enskog theory. The theory of Rainwater and Friend was found to be qualitatively correct and quantitatively reliable although it systematically overestimated the transport coefficients, particularly thermal conductivity. Additionally the molecular dynamics results for shear viscosity and thermal conductivity have been compared with experimental results over a broad temperature and density range and found to be in good agreement with them. The ratios of the thermal transport coefficients were examined as limiting behaviors of the system. The shapes of the velocity, stress, and heat autocorrelation functions were examined in detail over three regions and the observation of a negative dip in the stress autocorrelation function is reported and discussed. Finally the variation of interaction type with density was examined as well as the clustering or multiparticle interaction variations with density.

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