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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Research on Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials

Rui Wang1, Jiaqing Li2

  • 1School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong, NSW 2522, Australia.

Materials (Basel, Switzerland)
|April 14, 2026
PubMed

Abstract:

Metallic materials are fundamental to strategic sectors such as aerospace and energy systems [...].

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