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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Dario Amirante1, Vlad Ganine1, Nicholas J Hills1
1Thermo-Fluid Systems UTC, University of Surrey, Guildford GU2 7XH, UK.
This study introduces a flexible coupling framework for parallel multi-physics simulations. It enables efficient data exchange between different simulation domains using smart edges for improved performance in complex applications.
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