title: A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time.
abstract: A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single "zoom-in" user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.
authors.affiliation: The School of Engineering and Material Science, Queen Mary University of London, Mile End Road, E1 4NS London, United Kingdom.
authors.forename: Ivan
authors.initials: I
authors.lastname: Korotkin
authors.affiliation: The School of Engineering and Material Science, Queen Mary University of London, Mile End Road, E1 4NS London, United Kingdom.
authors.forename: Sergey
authors.initials: S
authors.lastname: Karabasov
authors.affiliation: Institute of Systems Analytics, Aston University, Birmingham B4 7ET, United Kingdom.
authors.forename: Dmitry
authors.initials: D
authors.lastname: Nerukh
authors.affiliation: The School of Engineering and Material Science, Queen Mary University of London, Mile End Road, E1 4NS London, United Kingdom.
authors.forename: Anton
authors.initials: A
authors.lastname: Markesteijn
authors.affiliation: Institute of Systems Analytics, Aston University, Birmingham B4 7ET, United Kingdom.
authors.forename: Arturs
authors.initials: A
authors.lastname: Scukins
authors.affiliation: Department of Physical Chemistry, V. N. Karazin Kharkiv National University, Svobody Square 4, 61022 Kharkiv, Ukraine.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Farafonov
authors.affiliation: Institute of Systems Analytics, Aston University, Birmingham B4 7ET, United Kingdom.
authors.forename: Evgen
authors.initials: E
authors.lastname: Pavlov