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

By A. T. Celebi, S. H. Jamali, André Bardow, T. Vlugt, Othonas A. Moultos. 2020

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ABSTRACT 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.

Subfields: Biomedical Engineering, Fluid Flow and Transfer Processes, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/5fd964b10a7855bdba716dbb5f0acd001fd35e42