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Bridging molecular dynamics and continuum fluid mechanics in application to the modelling of complex molecular systems interaction in solvents

Principal investigator: Sergey KARABASOV
Co-investigator(s): A.Nerukh, M.Taiji and V.M.Goloviznin

Hybrid molecular dynamics/ continuum hydrodynamics modelling. The method combines detailed atomistic simulations for the representation of small scales with stochastic continuum fluid dynamics modelling for large scales. Grid on the picture represents continuum hydrodynamics velocity field that has a 'spiky' Brownian behaviour in the central region of small atomistic scales and is smooth in the outer region of large macroscopic scales. Particles represent atomistic interactions which are intense in the region of small scale and dominated by collective hydrodynamic effects at large scale. Credits to Dr Anton Markesteijn.Interaction of large molecular systems dissolved in water is very important for applications which range from new drug design and bio-medical flows to chemical engineering. Fully atomistic simulations of large atomistic systems using pure molecular dynamics remain prohibitively expensive. This is largely because 90% of the resources are spent for the calculation of surrounding water molecules that are important for the molecular system transitions. Yet, the bulk of surrounding water does not directly contribute to the chemical reactions and could be simulated more efficiently through a collective continuum fluid dynamics contribution. This research aims to develop a new computational continuum- atomistic framework for acceleration of molecular dynamics simulations. In the framework, the continuum model based on stochastic fluctuating hydrodynamic equations is used as a boundary condition for fully atomistic simulations.

Multi-scale stochatsic Navier-Stokes simulation of ultrasonic acoutsic wave passing through a spot of thermal fluctuations. Left: space-time zoom into the fluctuation area, right: full computational domain.Collaborators: Aston University UK, Lomonosov Moscow State University Russia, RIKEN Institute Japan.
Research Staff: Dr Ivan Korotkin, Dr Anton Markesteijn
PhD Student: Pardis Tabaee
Funding: EPSRC, Royal Society of London