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 . 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.
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