Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields

The Journal of Supercritical Fluids(2020)

引用 14|浏览5
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摘要
•Analysis of different force fields on self-diffusion in n-alkanes mixtures.•Finite-size effects on self-diffusivities at high pressures.•Accuracy of the Yeh-Hummer correction using different force fields.•Influence of n-alkane conformation and caging effects on self-diffusion.
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关键词
Self-diffusion,Molecular dynamics simulations,N-alkanes,Force fields
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