期刊
MOLECULAR SIMULATION
卷 47, 期 10-11, 页码 831-845出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2020.1810685
关键词
Finite-size effects; self-diffusivities; Maxwell-Stefan diffusivities; Fick diffusivities; molecular dynamics
资金
- NWO Exacte Wetenschappen (Physical Sciences)
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek [NWOCW,NWO-EW]
- NWO-CW (Chemical Sciences)
The article provides a comprehensive review of the finite-size effects on diffusion coefficients in Molecular Dynamics simulations, covering self-, Maxwell-Stefan, and Fick diffusion coefficients in pure liquids and mixtures, and discussing both analytical and empirical finite-size corrections. The finite-size effects of rotational and confined diffusion are briefly mentioned as well.
The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a comprehensive review on finite-size effects of diffusion coefficients by considering self-, Maxwell-Stefan, and Fick diffusion coefficients in pure liquids, as well as binary, ternary, and quaternary mixtures. All finite-size corrections, both analytical and empirical, are discussed in detail. The finite-size effects of rotational and confined diffusion are also briefly discussed.
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