This is a past event.

of Los Alamos National Laboratory will give a talk on "Atomistic Simulation of Actinide Dioxide Surfaces"  on Thursday, November 7th at 4:00pm in Fisher Hall 139.

A social with refreshments will be held 30 minutes prior to the talk in the Fisher Hall lobby.

Abstract: Actinide compounds, especially actinide dioxides (AnO₂, An = U, Th, Pu), are the most common nuclear fuels currently used in nuclear reactors worldwide. Understanding surface properties of AnO₂ is crucial for the safe processing, usage, and storage of nuclear fuels. However, our knowledge on surface chemistry of AnO₂ is lagging far behind what we have known on materials formed by main-group elements. This is primarily driven by the challenges in handling the radioactive and toxic actinides in experiments and the complexity in treating the 5f electrons in theory. In this talk, I will discuss our recent atomistic simulation of AnO₂ surfaces. First, I will show how the simulation can improve our understanding on the morphologies of AnO₂ nanocrystals synthesized using the non-aqueous surfactant assisted method. Then, I will show the behavior of excess electrons due to oxygen vacancies on AnO₂ surfaces, their effects to the oxidation states of actinide atoms and the reaction with water.

Bio: Dr. Gaoxue Wang received his Ph.D. in physics from Michigan Technological University in 2016. Then he joined Los Alamos National Laboratory (LANL) as a Director’s Postdoc Fellow to study surface properties of photocathodes and nuclear fuels. He has been converted to a staff scientist at Physics and Chemistry of Materials group (T-1), Theoretical Division of LANL. His research focuses on computational materials science. In particular, he is interested in using multiscale atomistic modeling methodologies, such as ab initio electronic structure calculations and classical/quantum mechanical molecular dynamics simulations, to explore the physical and chemical properties of materials.