Molecular hydrodynamics from memory kernels

10 May 2016  ·  Lesnicki Dominika, Vuilleumier Rodolphe, Carof Antoine, Rotenberg Benjamin ·

The memory kernel for a tagged particle in a fluid, computed from molecular dynamics simulations, decays algebraically as $t^{-3/2}$. We show how the hydrodynamic Basset-Boussinesq force naturally emerges from this long-time tail and generalize the concept of hydrodynamic added mass... This mass term is negative in the present case of a molecular solute, at odds with incompressible hydrodynamics predictions. We finally discuss the various contributions to the friction, the associated time scales and the cross-over between the molecular and hydrodynamic regimes upon increasing the solute radius. read more

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Computational Physics Soft Condensed Matter