4.7 Article

A predictive model for self-, Maxwell-Stefan, and Fick diffusion coefficients of binary supercritical water mixtures

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Review Chemistry, Physical

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

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Summary: The article provides a comprehensive review of the finite-size effects on diffusion coefficients in Molecular Dynamics simulations, covering self-, Maxwell-Stefan, and Fick diffusion coefficients in pure liquids and mixtures, and discussing both analytical and empirical finite-size corrections. The finite-size effects of rotational and confined diffusion are briefly mentioned as well.

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