Finite-size effects of diffusion coefficients computed from molecular dynamics

a review of what we have learned so far

Journal article (2020)

Authors

A.T. Celebi Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
S.H. Jamali Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
André Bardow ETH Zürich
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2020 A.T. Celebi, S.H. Jamali, André Bardow, T.J.H. Vlugt, O. Moultos
DOI: https://doi.org/10.1080/08927022.2020.1810685
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Published Date

2020

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.