Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method
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TL;DR: In this article, self diffusion coefficients and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method, and the predictions of the self diffusion coefficient agree within 5% for gas state points and about 10% for liquid state points.
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Abstract: 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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Citations
The Darken Relation for Multicomponent Diffusion in Liquid Mixtures of Linear Alkanes: An Investigation Using Molecular Dynamics (MD) Simulations
Rajamani Krishna,J.M. van Baten +1 more
TL;DR: In this paper, the self-diffusivity of binary, ternary, and quaternary liquid mixtures of linear alkanes containing 1−16 carbons was determined from the MD simulations for various mixture compositions.
181
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
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Unified Maxwell-Stefan description of binary mixture diffusion in micro- and meso-porous materials
Rajamani Krishna,J.M. van Baten +1 more
TL;DR: In this article, the exchange coefficient D-12 was derived for a large variety of binary mixtures in zeolites (MFI, AFI, BEA, Co-FA, Mn-FA and Zn(tbip) and cylindrical silica pores of varying diameters.
130
A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids
TL;DR: In this paper, the authors used the Green-Kubo method to determine shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane.
126
Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures
Xin Liu,Xin Liu,Sondre K. Schnell,Jean-Marc Simon,Peter Krüger,Peter Krüger,Dick Bedeaux,Signe Kjelstrup,Signe Kjelstrup,André Bardow,André Bardow,Thijs J. H. Vlugt +11 more
TL;DR: In this article, the authors present a framework for the prediction of mutual diffusion in liquids based on the multicomponent darken equation and a predictive model for self-diffusivities.
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