Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far. Issue 10 (24th July 2021)

• Record Type: Journal Article
• Authors: Celebi, Alper T.; Jamali, Seyed Hossein; Bardow, André; Vlugt, Thijs J. H.; Moultos, Othonas A.
• Is Part Of: Molecular simulation. Volume 47:Issue 10/11(2021)
• Page Start: 831
• Page End: 845
• Publication Date: 2021-07-24
• Subjects: Finite-size effects -- self-diffusivities -- Maxwell–Stefan diffusivities -- Fick diffusivities -- molecular dynamics; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1810685
• Languages: English
• ISSNs: 0892-7022

Abstract

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.