English

Molecular hydrodynamics from memory kernels

Computational Physics 2016-05-11 v1 Soft Condensed Matter

Abstract

The memory kernel for a tagged particle in a fluid, computed from molecular dynamics simulations, decays algebraically as t3/2t^{-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.

Keywords

Cite

@article{arxiv.1605.03075,
  title  = {Molecular hydrodynamics from memory kernels},
  author = {Dominika Lesnicki and Rodolphe Vuilleumier and Antoine Carof and Benjamin Rotenberg},
  journal= {arXiv preprint arXiv:1605.03075},
  year   = {2016}
}

Comments

5 pages, 4 figures

R2 v1 2026-06-22T13:57:38.150Z