Finite-size effects of diffusion coefficients computed from molecular dynamics
a review of what we have learned so far
Alper T. Celebi (TU Delft - Engineering Thermodynamics)
Seyed Hossein Jamali (TU Delft - Engineering Thermodynamics)
André Bardow (ETH Zürich)
T.J.H. Vlugt (TU Delft - Engineering Thermodynamics)
O. Moultos (TU Delft - Engineering Thermodynamics)
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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.
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