Calculation of thermal-diffusion coefficients from plane-wave fluctuations in the heat energy density
- 1 March 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review E
- Vol. 49 (3), 2049-2057
- https://doi.org/10.1103/physreve.49.2049
Abstract
A method to calculate the thermal diffusivity from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values.
Keywords
This publication has 17 references indexed in Scilit:
- Direct Application of Shake to the Velocity Verlet AlgorithmJournal of Computational Physics, 1993
- Computation of transport coefficients of liquid benzene and cyclohexane using rigid multicenter pair interaction modelsThe Journal of Chemical Physics, 1992
- Transport coefficients of dense fluids composed of globular molecules. Equilibrium molecular dynamics investigations using more-center Lennard-Jones potentialsThe Journal of Chemical Physics, 1988
- Thermal transport coefficients for one-and two-component liquids from time correlation functions computed by molecular dynamicsComputer Physics Reports, 1988
- Thermal conductivity of the Lennard-Jones liquid by molecular dynamics calculationsThe Journal of Chemical Physics, 1987
- Nonlinear thermal response of a Lennard-Jones fluid near the triple pointPhysical Review A, 1986
- The shear viscosity of a Lennard-Jones fluid calculated by equilibrium molecular dynamicsMolecular Physics, 1985
- Lennard-Jones triple-point conductivity via weak external fieldsPhysical Review A, 1984
- Homogeneous NEMD algorithm for thermal conductivity—Application of non-canonical linear response theoryPhysics Letters A, 1982
- Hydrodynamic equations and correlation functionsAnnals of Physics, 1963