Predicting Radiation-Induced Plutonium Redox Chemistry using Multiscale Modeling Methods
Over the the last 70 years plutonium (Pu) has been integral in the development of several technologies that have changed the world, yet our fundamental understanding of its chemistry is still far from complete. This is a testament to this element?s unique and complex properties, such as its ability to coexist as multiple oxidation states […]
Multiscale Modeling of Plutonium Radiation Chemistry in Nitric Acid Solutions. 1. Cobalt-60 Gamma Irradiation of Pu(IV)
Careful manipulation of plutonium oxidation states is essential in the study and utilization of its rich redox chemistry. To achieve this level of control, a comprehensive mechanistic understanding of radiation-induced plutonium redox chemistry is critical due to the unavoidable exposure of plutonium to ionizing radiation fields, both inherent and from in-process applications. To this end, […]
Capability Needs for Irradiated and Radioactive Materials Research. Ad hoc Committee Summary Report
It is essential for the U.S. nuclear energy community to have access to world-leading equipment suitable for conducting research on both nuclear fuels and structural materials, including neutron irradiated?and therefore activated?materials. To address future research infrastructure requirements to support the DOE-NE mission, the Office of Reactor Fleet and Advanced Reactor Deployment established an ad hoc […]
Experiment with simulation studies of heavy ion radiolysis of aqueous systems
Abstract for invited presentation
Addendum to “Capability Needs for Irradiated and Radioactive Materials Research: Ad Hoc Committee Summary Report”
Nuclear materials and fuels studies are challenging research and engineering targets because of their inherent radioactivity as well as their heterogeneous microstructure. Advanced light sources have made significant underpinning scientific contributions to the understanding of structural and fuel cladding material microstructure and properties and the development of structure-property relationships. These facilities have the potential to […]
Gamma Radiation-Induced Degradation of Acetohydroxamic Acid (AHA) in Aqueous Nitrate and Nitric Acid Solutions Evaluated by Multiscale Modelling
Acetohydroxamic acid (AHA) has been proposed for inclusion in advanced, single-cycle, used nuclear fuel reprocessing solvent systems for the reduction and complexation of plutonium and neptunium ions. For this application, a detailed description of the degradation of AHA in dilute aqueous nitric acid is required. To this end, we present a comprehensive, multiscale computer model […]
Multiscale Modelling of the Radical-Induced Chemistry of Acetohydroxamic Acid in Aqueous Solution
Acetohydroxamic acid (AHA) is a small organic acid with a wide variety of industrial, biological, and pharmacological applications. The ability to predict and control the radical-induced behavior of AHA in these environments necessitates a deep fundamental molecular level understanding of the mechanisms responsible, and their interplay with other attendant chemical species, for example, the oxidative […]
Multiscale modelling of the radical-induced chemistry of acetohydroxamic acid in aqueous solution
Acetohydroxamic acid (AHA) is a small organic acid with a wide variety of industrial, biological, and pharmacological applications. A deep fundamental molecular level understanding of the mechanisms responsible for the radical-induced reactions of AHA in these environments is necessary to predict and control their behaviour and elucidate their interplay with other attendant chemical species, for […]