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.
Original language | English |
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Pages (from-to) | 831-845 |
Journal | Molecular Simulation |
Volume | 47 (2021) |
Issue number | 10-11 |
DOIs | |
Publication status | Published - 2020 |
Keywords
- Fick diffusivities
- Finite-size effects
- Maxwell–Stefan diffusivities
- molecular dynamics
- self-diffusivities