Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method

Details Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method

2009-04-29

arxiv.org/abs/0904.4629v1

International Journal of Thermophysics 25: 175-186 (2004)

Physics

Chemical Physics

Scientific paper

10.1023/B:IJOT.0000022333.07168.

Self diffusion coefficients and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method. The study covers five pure fluids: neon, argon, krypton, xenon, and methane and three binary mixtures: argon+krypton, argon+xenon, and krypton+xenon. The fluids are modeled by spherical Lennard-Jones air-potentials, with parameters which were determined solely on the basis of vapor-liquid equilibria data. The predictions of the self diffusion coefficients agree within 5% for gas state points and about 10% for liquid state points. The Maxwell-Stefan diffusion coefficients are predicted within 10%. A test of Darken's model shows good agreement.

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