Literature DB >> 27104730

Molecular Hydrodynamics from Memory Kernels.

Dominika Lesnicki1, Rodolphe Vuilleumier1, Antoine Carof2, Benjamin Rotenberg2.   

Abstract

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, which is at odds with incompressible hydrodynamics predictions. Lastly, we discuss the various contributions to the friction, the associated time scales, and the crossover between the molecular and hydrodynamic regimes upon increasing the solute radius.

Year:  2016        PMID: 27104730     DOI: 10.1103/PhysRevLett.116.147804

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  5 in total

Review 1.  Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Authors:  Paraskevi Gkeka; Gabriel Stoltz; Amir Barati Farimani; Zineb Belkacemi; Michele Ceriotti; John D Chodera; Aaron R Dinner; Andrew L Ferguson; Jean-Bernard Maillet; Hervé Minoux; Christine Peter; Fabio Pietrucci; Ana Silveira; Alexandre Tkatchenko; Zofia Trstanova; Rafal Wiewiora; Tony Lelièvre
Journal:  J Chem Theory Comput       Date:  2020-07-16       Impact factor: 6.006

2.  111 years of Brownian motion.

Authors:  Xin Bian; Changho Kim; George Em Karniadakis
Journal:  Soft Matter       Date:  2016-07-11       Impact factor: 3.679

3.  Non-Markovian barrier crossing with two-time-scale memory is dominated by the faster memory component.

Authors:  Julian Kappler; Victor B Hinrichsen; Roland R Netz
Journal:  Eur Phys J E Soft Matter       Date:  2019-09-10       Impact factor: 1.890

4.  Time-Dependent Friction Effects on Vibrational Infrared Frequencies and Line Shapes of Liquid Water.

Authors:  Florian N Brünig; Otto Geburtig; Alexander von Canal; Julian Kappler; Roland R Netz
Journal:  J Phys Chem B       Date:  2022-02-15       Impact factor: 2.991

5.  Likelihood-based non-Markovian models from molecular dynamics.

Authors:  Hadrien Vroylandt; Ludovic Goudenège; Pierre Monmarché; Fabio Pietrucci; Benjamin Rotenberg
Journal:  Proc Natl Acad Sci U S A       Date:  2022-03-23       Impact factor: 12.779

  5 in total

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