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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
M Pfeiffer1, F Garmirian1, M H Gorji2
1Institute of Space Systems, University of Stuttgart, Pfaffenwaldring 29, 70569 Stuttgart, Germany.
This study introduces a novel numerical scheme for simulating rarefied gas flows, improving particle advection and collision treatment for multiscale phenomena. The method enhances accuracy and efficiency in complex gas dynamics simulations.
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