{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/24137"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/24137","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Modeling and simulation of the dissolution of a physical system with application to head-end operations in aqueous reprocessing","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Davis, Neal E."],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Nuclear Engineering","degree_department":null,"school":null,"contributors":["Uddin, Rizwan"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-05-25T15:07:57Z","date_published":"2011-05-25T15:07:57Z","updated_at":"2026-07-22T22:25:24Z","subjects":["nearest-neighbor bonding","chemical simulation","electrochemical simulation","Monte Carlo simulation","used nuclear fuel reprocessing","crystal dissolution"],"languages":["en"],"rights":["Copyright 2011 Neal E. Davis"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/24137","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Uddin, Rizwan"]},{"key":"dc:creator","label":"Author","values":["Davis, Neal E."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-05-25T15:07:57Z","2011-05"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Nuclear Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["nearest-neighbor bonding","chemical simulation","electrochemical simulation","Monte Carlo simulation","used nuclear fuel reprocessing","crystal dissolution"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2011 Neal E. Davis"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/24137"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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.","Item withdrawn by Rebecca Bryant (rabryant@illinois.edu) on 2011-04-22T21:01:42Z Item was in collections: University of Illinois Theses & Dissertations (ID: 1) No. of bitstreams: 2 Davis_Neal.zip: 155679536 bytes, checksum: 2983d5589035c4239f69eaa6f7fcac4d (MD5) Davis_Neal.pdf: 9807396 bytes, checksum: 8f65436cd2d64164d96b3ba28f54311c (MD5)","Made available in DSpace on 2011-05-25T15:07:57Z (GMT). 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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. 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Davis"],"dc:subject":["nearest-neighbor bonding","chemical simulation","electrochemical simulation","Monte Carlo simulation","used nuclear fuel reprocessing","crystal dissolution"],"dc:title":["Modeling and simulation of the dissolution of a physical system with application to head-end operations in aqueous reprocessing"],"thesis:degree_discipline":["Nuclear Engineering"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:24Z"}