Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids

Anton Markesteijn, Sergey Karabasov*, Arturs Scukins, Dmitry Nerukh, Vyacheslav Glotov, Vasily Goloviznin

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Fluctuations of liquids at the scales where the hydrodynamic and atomistic descriptions overlap are considered. The importance of these fluctuations for atomistic motions is discussed and examples of their accurate modelling with a multi-space-time-scale fluctuating hydrodynamics scheme are provided. To resolve microscopic details of liquid systems, including biomolecular solutions, together with macroscopic fluctuations in space-time, a novel hybrid atomistic-fluctuating hydrodynamics approach is introduced. For a smooth transition between the atomistic and continuum representations, an analogy with two-phase hydrodynamics is used that leads to a strict preservation of macroscopic mass and momentum conservation laws. Examples of numerical implementation of the new hybrid approach for the multiscale simulation of liquid argon in equilibrium conditions are provided.

Original languageEnglish
Article number20130379
Number of pages10
JournalPhilosophical Transactions A
Volume372
Issue number2021
Early online date30 Jun 2014
DOIs
Publication statusPublished - 6 Aug 2014

Bibliographical note

Funding: EPSRC EP/J004308/1.

Keywords

  • hybrid atomistic-continuum methods
  • hydrodynamic analogy
  • Landau-lifshitz fluctuating hydrodynamics equations
  • molecular dynamics
  • multiscale modelling
  • nanofluidics

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    Markesteijn, A., Karabasov, S., Scukins, A., Nerukh, D., Glotov, V., & Goloviznin, V. (2014). Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids. Philosophical Transactions A, 372(2021), [20130379]. https://doi.org/10.1098/rsta.2013.0379