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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
1Energy Technology Research Group, Faculty of Engineering and the Environment, University of Southampton, Southampton SO17 1BJ, United Kingdom.
This study analyzes forcing schemes in pseudopotential lattice Boltzmann (LB) models, revealing why different schemes perform differently. An improved forcing scheme is proposed to enhance thermodynamic consistency in multiphase flow simulations.
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