Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

AT Celebi and SH Jamali and A Bardow and TJH Vlugt and OA Moultos, MOLECULAR SIMULATION, 47, 831-845 (2021).

DOI: 10.1080/08927022.2020.1810685

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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