title: Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids.
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.
authors: Department of Engineering and Materials Science, Queen Mary University of London, Mile End Road, London E1 4NS, UK.
authors: Anton
authors: A
authors: Markesteijn
authors: Department of Engineering and Materials Science, Queen Mary University of London, Mile End Road, London E1 4NS, UK s.karabasov@qmul.ac.uk.
authors: Sergey
authors: S
authors: Karabasov
authors: Department of Engineering and Applied Science, Aston University, Aston Triangle, Birmingham B4 7ET, UK.
authors: Arturs
authors: A
authors: Scukins
authors: Department of Engineering and Applied Science, Aston University, Aston Triangle, Birmingham B4 7ET, UK.
authors: Dmitry
authors: D
authors: Nerukh
authors: Department of Mathematical Modelling, Moscow Institute of Nuclear Safety, 113191 Moscow, Russia.
authors: Vyacheslav
authors: V
authors: Glotov
authors: Department of Mathematical Modelling, Moscow Institute of Nuclear Safety, 113191 Moscow, Russia.
authors: Vasily
authors: V
authors: Goloviznin
keywords: Landau–Lifshitz fluctuating hydrodynamics equations; hybrid atomistic–continuum methods; hydrodynamic analogy; molecular dynamics; multiscale modelling; nanofluidics