NSUF 21-4242: Computational Thermochemistry of Pathways Toward Synthesis of Uranium Nitride
The proposed work seeks to leverage INL’s high performance computing resources to efficiently compute and map the thermochemical landscape of possible reaction pathways leading to the formation of uranium nitride (UN) – a candidate accident tolerant fuel (ATF) of high uranium density. The reaction pathway under study involves SF6 as the starting feedstock and the ammonolysis of SF4, with both gas phase and heterogeneous reactions occurring at elevated temperatures. This effort will employ ab initio and molecular dynamics (MD) computational methods, along with advanced basis sets for relativistic corrections, to compute and map the enthalpies and free energies of formation for all species corrected for extreme temperatures, including all possible intermediates. Reaction enthalpies and free energies will then be calculated from this grid to search for, and discover, thermodynamically favorable pathways leading to the formation of UN. The thermochemical data will accelerate the discovery of viable pathways leading to UN formation that otherwise are impractical and time consuming to determine experimentally. A six-month period of performance is proposed to complete the project.
Additional Info
| Field | Value |
|---|---|
| Abstract | The proposed work seeks to leverage INL’s high performance computing resources to efficiently compute and map the thermochemical landscape of possible reaction pathways leading to the formation of uranium nitride (UN) – a candidate accident tolerant fuel (ATF) of high uranium density. The reaction pathway under study involves SF6 as the starting feedstock and the ammonolysis of SF4, with both gas phase and heterogeneous reactions occurring at elevated temperatures. This effort will employ ab initio and molecular dynamics (MD) computational methods, along with advanced basis sets for relativistic corrections, to compute and map the enthalpies and free energies of formation for all species corrected for extreme temperatures, including all possible intermediates. Reaction enthalpies and free energies will then be calculated from this grid to search for, and discover, thermodynamically favorable pathways leading to the formation of UN. The thermochemical data will accelerate the discovery of viable pathways leading to UN formation that otherwise are impractical and time consuming to determine experimentally. A six-month period of performance is proposed to complete the project. |
| Award Announced Date | 2021-06-07T16:17:18.71 |
| Awarded Institution | Idaho National Laboratory |
| Facility | Advanced Test Reactor |
| Facility Tech Lead | Alina Zackrone |
| Irradiation Facility | None |
| PI | Michael Miller |
| PI Email | [email protected] |
| Project Type | RTE |
| RTE Number | 4242 |