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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
Hyea Hyun Kim1, Atul S Minhas, Eung Je Woo
1Department of Applied Mathematics, Kyung Hee University, P.O. Box 446-701, Yongin, Republic of Korea. hyeahyun@gmail.com
This study introduces an efficient numerical method using a uniform mesh to simulate apparent conductivity in models with high conductivity contrasts. The iterative approach accurately captures conductivity changes without needing fine meshes, offering a practical tool for complex simulations.
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