Non-equilibrium molecular dynamics algorithm for the calculation of thermal diffusion in simple fluid mixtures
- 1 March 1991
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 72 (4) , 893-898
- https://doi.org/10.1080/00268979100100621
Abstract
We describe a non-equilibrium molecular dynamics algorithm for thermal conductivity/diffusion in binary simple fluid mixtures. The external field drives both a heat current and a diffusive current permitting calculation of the linear response coefficients L QQ and L 1Q which are required for the calculation of the thermal conductivity and the thermal diffusion (Soret effect). The algorithm is momentum-preserving and has the interesting property it does not satisfy the adiabatic incompressibility of phase space. However, it does generate the correct response.Keywords
This publication has 9 references indexed in Scilit:
- Addendum to ‘‘Heat and matter transport in binary liquid mixtures’’Physical Review A, 1987
- A comparison of NEMD algorithms for thermal conductivityPhysics Letters A, 1986
- Heat and matter transport in binary liquid mixturesPhysical Review A, 1986
- The mutual diffusion coefficientD12in binary liquid model mixtures. Molecular dynamics calculations based on Lennard-Jones (12-6) potentialsMolecular Physics, 1984
- The calculation of thermal conductivities by perturbed molecular dynamics simulationJournal of Physics C: Solid State Physics, 1983
- Molecular dynamics simulation of the mutual and self diffusion coefficients in Lennard-Jones liquid mixturesMolecular Physics, 1980
- Structure and diffusion in mixtures of rare-gas liquidsPhysica A: Statistical Mechanics and its Applications, 1975
- Transport phenomena in fluidsJournal of Macromolecular Science, Part B, 1969
- Statistical Mechanics of Transport Processes. XI. Equations of Transport in Multicomponent SystemsThe Journal of Chemical Physics, 1958