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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
1Department of Mechanical Engineering, The City College of the City University of New York, New York 10031, USA.
This study introduces an efficient adaptive-mesh-refinement (AMR) algorithm for the finite-difference lattice Boltzmann method (FDLBM). By eliminating tree data structures, this method enhances performance and simplifies implementation on parallel systems.
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