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Celebi, Alper T.; Jamali, Seyed Hossein; Bardow, André; Vlugt, Thijs J. H.; Moultos, Othonas A.
Molecular simulation, 07/2021, Letnik: 47, Številka: 10-11Journal Article
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.
