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Meeting MS&T22: Materials Science & Technology
Symposium Computation Assisted Materials Development for Improved Corrosion Resistance
Presentation Title Water-Metal Interactions: Insights from Atomistic Simulations
Author(s) Susan B. Sinnott
On-Site Speaker (Planned) Susan B. Sinnott
Abstract Scope The chemical interaction of water with metal surfaces and clusters is of technological importance for applications including energy storage and electrocatalysis. Here, insights into these interactions and the way in which they are impacted by surface structure and composition, as well as cluster size and shape, are provided from classical molecular dynamics simulations using the third-generation charge-optimized many body (COMB3) potentials. These potentials are physics-based and allow for the investigation of heterogeneous interfaces with dynamic charges. In particular, the way in which chemical changes to Pt and Cu surfaces impacts water absorption is examined and the role of chemisorbed O and OH on the kinetics of droplet spreading discussed. In addition, the influence of chemical changes to the surfaces of Pt nanoparticles on their dissolution in water is investigated. The way in which nanoparticle size, coupled with the presence of chemisorbed species, influences nanoparticle dissolution is discussed.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A PRISMS-PF Based Application for Simulating Microgalvanic/Galvanic Corrosion in Alloys
Computational Approaches to Designing and Predicting the High-Temperature Oxidation Behavior of Alloys
Multi-objective Optimization of CALPHAD and Empirical Models to Discover New High-temperature Metallic Glasses
Oxidation Lifetime Modeling of FeCr and NiCr Foils in Hydrogen-fired Microturbines
Phase Identification and Characterization in a Mo-Si-B-Ti Alloy
Predicting Hydrogen Diffusivity in Amorphous Titania Using Markov Chain Kinetic Monte Carlo Simulations
The Effect of Solute Capture on Chlorine Chemisorption
Water-Metal Interactions: Insights from Atomistic Simulations

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