About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Modeling Ionic Exchange in Faujasite Zeolite for Nuclear Waste Treatment |
Author(s) |
An Tien Ta, R. Seaton Ullberg, Ayoub Daouli, Vanessa Proust, Michael Badawi, Agnes Grandjean, Simon R. Phillpot |
On-Site Speaker (Planned) |
An Tien Ta |
Abstract Scope |
Zeolites are popular candidates as capture materials for removing harmful cesium radionuclides (e.g., cesium-137) from used nuclear waste because of their relatively low cost, radioactive stability, and effective performance. Faujasites are among the zeolite types under consideration and are made up of two building units (sodalite and d6mr), which results in a framework that possesses specific exchange sites in its super and inner cages. In this study, approaches implementing various reference states (e.g., gaseous, implicit solvation, explicit solvation) were evaluated to determine the most appropriate technique for modeling ion exchange in faujasites using Density Functional Theory (DFT). It was found that the consideration of both implicit and explicit solvation leads to the most reliable results. Exchange energies for Li+, K+, and Rb+ with Na-X zeolites were considered and validated with available experimental data. The implications for the use of faujasites for sequestration will also be discussed. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Nuclear Materials, Process Technology |