Modeling and simulation of the dissolution of a physical system with application to head-end operations in aqueous reprocessing
Davis, Neal E.
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https://hdl.handle.net/2142/24137
Description
Title
Modeling and simulation of the dissolution of a physical system with application to head-end operations in aqueous reprocessing
Author(s)
Davis, Neal E.
Issue Date
2011-05-25T15:07:57Z
Director of Research (if dissertation) or Advisor (if thesis)
Uddin, Rizwan
Department of Study
Nuclear, Plasma, & Rad Engr
Discipline
Nuclear Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
M.S.
Degree Level
Thesis
Keyword(s)
used nuclear fuel reprocessing
crystal dissolution
nearest-neighbor bonding
chemical simulation
electrochemical simulation
Monte Carlo simulation
Abstract
An electrochemically-based model of crystal dissolution is eveloped and implemented in a C++- and MPI-based parallel program in which (electro-)chemical reactions are formulated as Monte Carlo rules. The electrochemical model used assumes bonding in the solid to be a function of first nearest neighbors only, although more general reactions are also supported.
The first-nearest-neighbor model is used for numerical experimentation with the dissolution of cubic crystals (for both face-centered cubic, coordination number Z = 12, and simple cubic, Z = 6 systems). Results are compared to existing theoretical predictions for dissolution. Qualitative agreement with results presented in literature is found for simple- and face-centered-cubic crystals.
Alpha-phase uranium metal behavior is also considered, and indicates some inadequacies in the first-nearest-neighbor model used. Dissolution in 15.6N HNO3 is numerically simulated and compared to results in literature. The integral dissolution rate of the simulation corresponds with experimental results due to the degree of control of parameters in the model. However, details of the local features do not always coincide with observed experimental behavior; specifically, pitting behavior on the various crystal faces coincide on the euhedral faces and not on the rough faces. Further development of the microkinetics of uranium surface reactions will improve the quality of the model.
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