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

Autor:	Celebi, Alper T., Jamali, Seyed Hossein, Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.
Předmět:	MOLECULAR dynamics DIFFUSION coefficients ROTATIONAL diffusion MAGNITUDE (Mathematics)
Zdroj:	Molecular Simulation; Jul2021, Vol. 47 Issue 10/11, p831-845, 15p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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