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

Celebi, A.T.; Jamali, S.H.; Bardow, André; Vlugt, T.J.H.; Moultos, O.

doi:10.1080/08927022.2020.1810685

Finite-size effects of diffusion coefficients computed from molecular dynamics

Title

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

Author

Celebi, A.T. (TU Delft Engineering Thermodynamics)
Jamali, S.H. (TU Delft Engineering Thermodynamics)
Bardow, André (ETH Zürich)
Vlugt, T.J.H. (TU Delft Engineering Thermodynamics)
Moultos, O. (TU Delft Engineering Thermodynamics)

Date

2020

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.

Subject

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

To reference this document use:

http://resolver.tudelft.nl/uuid:e9f22aac-91a9-4c74-bc1e-acdf942ea3f5

DOI

https://doi.org/10.1080/08927022.2020.1810685

ISSN

0892-7022

Source

Molecular Simulation, 47 (2021) (10-11), 831-845

Part of collection

Institutional Repository