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 journalArticlepeer-review


    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
    Issue number2021
    Early online date30 Jun 2014
    Publication statusPublished - 6 Aug 2014

    Bibliographical note

    Funding: EPSRC EP/J004308/1.


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


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