About this Abstract |
Meeting |
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
Symposium
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6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
Presentation Title |
Hybrid Quantum–Classical Simulations of Metal Corrosion in Aqueous Environments |
Author(s) |
Stephen Weitzner, Lisa M. Eggart, Tuan Anh Pham, Brandon C. Wood |
On-Site Speaker (Planned) |
Stephen Weitzner |
Abstract Scope |
Predictive molecular simulations of metal corrosion in aqueous environments are challenging due to the disparate time and length scales associated with corrosion phenomena. Because corrosion inherently involves materials degradation processes, high-fidelity quantum mechanical models are needed to accurately describe the breaking and formation of chemical bonds and the electrochemical charge transfer reactions that occur across the metal-solution interface. Nevertheless, full quantum mechanical descriptions of the electrochemical interface are challenging due to their high computational cost. In this talk, we will describe a recently developed hybrid quantum-classical approach that can be leveraged to bridge time and length scales in atomistic corrosion modeling while retaining the essential accuracy of quantum-mechanical methods. We demonstrate how this approach can be employed to study the oxidative dissolution of metal surfaces in realistic electrochemical environments.
Work was performed under the auspices of the U.S. DOE by LLNL under Contract DE-AC52-07NA27344. |
Proceedings Inclusion? |
Definite: Other |