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

Alper T. Celebi, Seyed Hossein Jamali, André Bardow, Thijs J.H. Vlugt, Othonas A. Moultos

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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.

Original languageEnglish
Number of pages16
JournalMolecular Simulation
DOIs
Publication statusPublished - 1 Sep 2020

Keywords

  • Fick diffusivities
  • Finite-size effects
  • Maxwell–Stefan diffusivities
  • molecular dynamics
  • self-diffusivities

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