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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
José A Carrillo1, Jingwei Hu2, Samuel Q Van Fleet2
1Mathematical Institute, University of Oxford, Oxford, OX2 6GG UK.
This study extends a particle method for plasma simulations to multiple species, ensuring conservation laws and Maxwellian equilibrium. The method demonstrates second-order accuracy for complex plasma dynamics.
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