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First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium

Title
First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium
Authors
Noh, S[Noh, Seunghyo]Kwak, D[Kwak, Dohyun]Lee, J[Lee, Juseung]Kang, J[Kang, Joonhee]Han, B[Han, Byungchan]
DGIST Authors
Noh, S[Noh, Seunghyo]; Kwak, D[Kwak, Dohyun]; Lee, J[Lee, Juseung]; Kang, J[Kang, Joonhee]; Han, B[Han, Byungchan]
Issue Date
2014-03
Citation
Journal of the Korean Physical Society, 64(6), 806-812
Type
Article
Article Type
Article
Keywords
Density Functional TheoryFirst-PrinciplesMolten SaltPyro-ProcessRecycling Spent Nuclear Fuels
ISSN
0374-4884
Abstract
We utilized first-principles density-functional-theory (DFT) calculations to evaluate the thermodynamic feasibility of a pyroprocessing methodology for reducing the volume of high-level radioactive materials and recycling spent nuclear fuels. The thermodynamic properties of transuranium elements (Pu, Np and Cm) were obtained in electrochemical equilibrium with a LiCl-KCl molten salt as ionic phases and as adsorbates on a W(110) surface. To accomplish the goal, we rigorously calculated the double layer interface structures on an atomic resolution, on the thermodynamically most stable configurations on W(110) surfaces and the chemical activities of the transuranium elements for various coverages of those elements. Our results indicated that the electrodeposition process was very sensitive to the atomic level structures of Cl ions at the double-layer interface. Our studies are easily expandable to general electrochemical applications involving strong redox reactions of transition metals in non-aqueous solutions. © 2014 The Korean Physical Society.
URI
http://hdl.handle.net/20.500.11750/3112
DOI
10.3938/jkps.64.806
Publisher
Korean Physical Society
Files:
There are no files associated with this item.
Collection:
Energy Science and EngineeringMNEDL(Multifunctional Nanomaterials & Energy Devices Lab)1. Journal Articles
Information and Communication EngineeringDSC Lab(Dynamic Systems and Control Laboratory)1. Journal Articles
Energy Science and EngineeringEnergy Systems Engineering1. Journal Articles


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