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arxiv: 1605.03075 · v1 · pith:CVLTTVOKnew · submitted 2016-05-10 · ⚛️ physics.comp-ph · cond-mat.soft

Molecular hydrodynamics from memory kernels

classification ⚛️ physics.comp-ph cond-mat.soft
keywords molecularhydrodynamichydrodynamicsmassmemorysoluteaddedalgebraically
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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.

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