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Meeting MS&T23: Materials Science & Technology
Symposium Computation Assisted Materials Development for Improved Corrosion Resistance
Presentation Title Classical Molecular Dynamics Simulation of Electrochemical Oxidation and Dissolution of Platinum Alloy Nanoparticles
Author(s) Stephen Holoviak, Ismaila Dabo, Susan Sinnott
On-Site Speaker (Planned) Stephen Holoviak
Abstract Scope Platinum alloy nanoparticles provide a technologically important catalyst for oxygen reduction reactions. The interactions of these nanoparticles with water under electrochemical conditions can lead to roughening and oxidation of the surface, leaching non-noble alloy components, and dissolution of platinum. The behavior of these nanoparticles is the complex result of chemical ordering within the nanoparticle, surface structure and composition, nanoparticle size, and the electrochemical conditions they are subjected to. Here, the vulnerability of alloy catalysts is explored with classical molecular dynamics using 3rd generation charge-optimized many-body potentials (COMB3). Electrochemical conditions are created by simulating an applied voltage using the electrode COMB (eCOMB) method. By offsetting the electronegativity of the electrode atoms, a new imbalanced set of charge equations of motion are generated. This method allows the atomistic simulation of water splitting, ion diffusion through an electrolyte, and electrochemically driven surface oxidation, allowing insights into the degradation of structured Pt alloy nanoparticles.


A Phase Field Model to Simulate Crack Initiation from Pitting Site in Isotropic and Anisotropic Elastoplastic Material
Atomic Origin of CO2-promoted Oxidation Dynamics of Chromia-forming Alloys
Classical Molecular Dynamics Simulation of Electrochemical Oxidation and Dissolution of Platinum Alloy Nanoparticles
Dissolution of Metal Nanoparticles in Solution: Atomic-scale Computational Investigation
Fundamental Design of Alloys Resistant to H-embrittlement: Simulation Insights on Nanoscale H-defects Interactions
Investigate the Interfacial Behavior between Molten Fluoride Salt and Ni-Cr Alloy with ReaxFF Molecular Dynamics
Modeling Changes in Scale Formation on Copper-nickel Alloys in Response to Environment Changes
Nanoporous High Entropy Alloys: A New Class of Materials with Remarkable Mechanical and Corrosion Properties
On the Effects of Texture and Grain Morphology on Hydrogen Transport Towards Notch Tips
Phase-field Modeling of Internal Oxidation in High-temperature Ni-Cr Alloys
Phase Field Modeling of Molten Salt Dealloying Corrosion of NiCr Alloys

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