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A multiscale algorithm drastically reduces computational times when simulating liquid/solid interactions at atomic resolution with realistic hydrodynamics effects

28 March 2024

Configuration of the multiscale model, which uses molecular dynamics at solid/liquid interfaces and continuum fluid dynamics to simulate the bulk flow.
Configuration of the multiscale model, which uses molecular dynamics at solid/liquid interfaces and continuum fluid dynamics to simulate the bulk flow.

Sergey Karabasov gave an invited expert talk at the AFM & SPM 2024 Conference organised by the Royal Microscopical Society at the University of Durham.

The presentation targeted at a broader audience was about the multiscale method incorporating continuum fluid dynamics and interatomic effects, which was developed by Fan Li, the former Queen Mary PhD student in his group. The method was applied to simulate the 3D liquid-solid interface flow of water around a moving tip of the Atomic Force Microscope (AFM) cantilever and a material substrate surface. In comparison with single-scale Non-Equilibrium Molecular Dynamics methods, the implemented multiscale model leads to a 10 order of magnitude acceleration when simulating flow regimes typical of existing AFM experiments.

Contact:Sergey Karabasov
Email:s.karabasov@qmul.ac.uk
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