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6548 Forest Park Pkwy, St. Louis, MO 63112, USA

https://imse.wustl.edu/
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Dr. Susan B. Sinnott, Professor and Head of the Department of Materials Science and Engineering, The Pennsylvania State University.

Computational methods are useful tools in the investigation of atomic and molecular dynamics and associated mechanisms at surfaces and interfaces. Physics-based classical potentials are a class of computational method that is useful for use in classical atomistic simulations of systems made up of thousands to many billions of atoms. These potentials consist of parameterized functions that capture aspects of atomic and molecular interactions within these material systems.

 

The focus of this presentation is on the third-generation charge-optimized many body (COMB3) potential. COMB3 was developed to enable an atomic-scale description of systems that include combinations of metallic, ionic, and covalent bonding under the same framework. The framework enables the system to determine the charge state of an atom or ion and manifest the physically appropriate type(s) and strength of local bonding as a function of environment correctly and autonomously. The framework further includes a combination of atomic-specific, bond-specific, bond-angle-specific parameters; the former is the same regardless of material, and only new bond-specific and bond-angle-specific parameters are required to extend existing elements to new compounds. 

 

This presentation will provide an overview of the COMB3 potential and illustrate its utility in the study of water-metal surface and nanoparticle interactions and the mechanisms associated with the growth of metal films on metallic and oxide substrates.

  • Justine Craig-Meyer
  • Emmanuel

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