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(AEFM Division) A hybrid molecular dynamics / fluctuating hydrodynamics approach for modelling liquids at multiple scales in space and time

Date: Wed 21 Feb 2018, 13:00 - 14:00 DD/MM/YYYY 21-02-2018 13:00:00 21-02-2018 14:00:00 Europe/London (AEFM Division) A hybrid molecular dynamics / fluctuating hydrodynamics approach for modelling liquids at multiple scales in space and time Abstract. In the presentation, a novel multiscale state-variable coupling scheme between the Molecular Dynamics and the Fluctuating Hydrodynamics representations of the same liquid is considered. In comparison with many multiscale schemes in the literature, the current method uses the framework of a physical analogy with two-phase modelling. Following this analogy, one “phase” is atomistic/Lagrangian based on Molecular Dynamics (MD) and the other one is a continuum/Eulerian representation of the same liquid based on Fluctuating Hydrodynamics (FH). The "phases" of MD/FH “mixture” interact with each other in accordance with macroscopic conservation laws and the user-defined partial concentration function, which determines how much of the liquid is modelled atomistically and how much is modelled as the continuum in each part of the solution domain, so atomistic “phase” behavior depends on continuum “phase” and vice versa. Partial concertation function can be arbitrary defined giving possibility to resolve selected volume at atomistic scale, so the continuum “phase” will be applied as an effective boundary condition. Validation examples of the current approach will be provided for “simple” liquids such as argon at high pressure and water at equilibrium conditions. Further applications of the multiscale method such as for modelling of peptide diffusion in water and AFM experiment simulation will be discussed. Bio. Dr Ivan Korotkin is a Marie Curie Research Fellow at Queen Mary University of London. Before his fellowship he was a Senior Research Fellow at Moscow Institute for Nuclear Safety and also in the Laboratory of Industrial Mathematics at Lomonosov Moscow State University. He has been studying and working in top Russian institutions (Moscow Institute of Physics and Technology, the alma mater of the two recent Nobel Prize laureates in physics, and Moscow State University), as well as in Queen Mary University of London as a Post-Doctoral Research Fellow. His work has been recognised by several prestigious awards in Russia, e.g. the medal of Russian Academy of Sciences for the best scientific publication among students (2003), the Moscow Government award for scientific research (2005), the “New Generation” Contest award by RAO UES Russia (2007) and, internationally, by a CRDF Grant Assistance Program of Department of Energy, USA. The research topics he has been dealing with over the years show a great variation from high-resolution numerical methods, stochastic differential equations, and high-performance computing to filtration modelling, thermal convection, molecular dynamics and multiscale modelling of liquids. Bancroft 3.27, QMUL false 60 SEMS_Event_4755

Location: Bancroft 3.27, QMUL

Abstract. In the presentation, a novel multiscale state-variable coupling scheme between the Molecular Dynamics and the Fluctuating Hydrodynamics representations of the same liquid is considered. In comparison with many multiscale schemes in the literature, the current method uses the framework of a physical analogy with two-phase modelling. Following this analogy, one “phase” is atomistic/Lagrangian based on Molecular Dynamics (MD) and the other one is a continuum/Eulerian representation of the same liquid based on Fluctuating Hydrodynamics (FH). The "phases" of MD/FH “mixture” interact with each other in accordance with macroscopic conservation laws and the user-defined partial concentration function, which determines how much of the liquid is modelled atomistically and how much is modelled as the continuum in each part of the solution domain, so atomistic “phase” behavior depends on continuum “phase” and vice versa. Partial concertation function can be arbitrary defined giving possibility to resolve selected volume at atomistic scale, so the continuum “phase” will be applied as an effective boundary condition. Validation examples of the current approach will be provided for “simple” liquids such as argon at high pressure and water at equilibrium conditions. Further applications of the multiscale method such as for modelling of peptide diffusion in water and AFM experiment simulation will be discussed.

Bio. Dr Ivan Korotkin is a Marie Curie Research Fellow at Queen Mary University of London. Before his fellowship he was a Senior Research Fellow at Moscow Institute for Nuclear Safety and also in the Laboratory of Industrial Mathematics at Lomonosov Moscow State University. He has been studying and working in top Russian institutions (Moscow Institute of Physics and Technology, the alma mater of the two recent Nobel Prize laureates in physics, and Moscow State University), as well as in Queen Mary University of London as a Post-Doctoral Research Fellow. His work has been recognised by several prestigious awards in Russia, e.g. the medal of Russian Academy of Sciences for the best scientific publication among students (2003), the Moscow Government award for scientific research (2005), the “New Generation” Contest award by RAO UES Russia (2007) and, internationally, by a CRDF Grant Assistance Program of Department of Energy, USA. The research topics he has been dealing with over the years show a great variation from high-resolution numerical methods, stochastic differential equations, and high-performance computing to filtration modelling, thermal convection, molecular dynamics and multiscale modelling of liquids.

Updated by: Jun Chen

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