{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/122056"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/122056","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"First-principles molecular dynamics study of the structure and transport properties of LiF-NaF with UF4 and ThF4","abstract":"Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","abstract_html":"Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","abstract_has_math":false,"creators":["Ferreira Grizzi, Vitor"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Nuclear, Plasma, Radiolgc Engr","degree_department":null,"school":null,"contributors":["Zhang, Yang"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2023,"date_issued":"2023-12","date_published":"2023-12","updated_at":"2026-07-22T22:25:00Z","subjects":["Molten Salt","Molecular Dynamics","Intermediate-range Ordering","Viscosity","Density Functional Theory"],"languages":["en","eng"],"rights":["Copyright 2023 Vitor Ferreira Grizzi"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/2142/122056","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Zhang, Yang"]},{"key":"dc:creator","label":"Author","values":["Ferreira Grizzi, Vitor"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2023-12","2023-12-05"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Nuclear, Plasma, Radiolgc Engr"]},{"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":["Molten Salt","Molecular Dynamics","Intermediate-range Ordering","Viscosity","Density Functional Theory"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en","eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2023 Vitor Ferreira Grizzi"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://hdl.handle.net/2142/122056"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","The student, Vitor Ferreira Grizzi, accepted the attached license on 2023-12-04 at 15:22.","The student, Vitor Ferreira Grizzi, submitted this Thesis for approval on 2023-12-04 at 15:31.","This Thesis was approved for publication on 2023-12-05 at 11:47.","DSpace SAF Submission Ingestion Package generated from Vireo submission #20131 on 2024-03-01 at 13:15:24","A thorough understanding and characterization of the thermophysical and transport properties of molten salts are essential for the efficient operation, optimized design, and safety management of Molten Salt Reactors (MSR). However, experimental investigations of molten salts for nuclear applications can be challenging due to factors such as high temperatures, corrosion, purity and composition control, as well as health and safety concerns. As an alternate approach, first-principles molecular dynamics simulations were employed to calculate the thermophysical and structural properties of eutectic LiF-NaF mixed with either UF4 or ThF4. The simulations reveal that the addition of uranium or thorium results in a pre-peak in the structure factor, which suggests intermediate-range ordering. The implications of this structural rearrangement on the salt’s properties are analyzed. This study emphasizes the connection between the salt’s structure and its properties, highlighting how the incorporation of nuclear fuel can influence the properties of the salt in an unexpected manner."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["First-principles molecular dynamics study of the structure and transport properties of LiF-NaF with UF4 and ThF4"]}]}],"canonical_facts":{"dc:contributor":["Zhang, Yang"],"dc:creator":["Ferreira Grizzi, Vitor"],"dc:date":["2023-12","2023-12-05"],"dc:description":["Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","The student, Vitor Ferreira Grizzi, accepted the attached license on 2023-12-04 at 15:22.","The student, Vitor Ferreira Grizzi, submitted this Thesis for approval on 2023-12-04 at 15:31.","This Thesis was approved for publication on 2023-12-05 at 11:47.","DSpace SAF Submission Ingestion Package generated from Vireo submission #20131 on 2024-03-01 at 13:15:24","A thorough understanding and characterization of the thermophysical and transport properties of molten salts are essential for the efficient operation, optimized design, and safety management of Molten Salt Reactors (MSR). However, experimental investigations of molten salts for nuclear applications can be challenging due to factors such as high temperatures, corrosion, purity and composition control, as well as health and safety concerns. As an alternate approach, first-principles molecular dynamics simulations were employed to calculate the thermophysical and structural properties of eutectic LiF-NaF mixed with either UF4 or ThF4. The simulations reveal that the addition of uranium or thorium results in a pre-peak in the structure factor, which suggests intermediate-range ordering. The implications of this structural rearrangement on the salt’s properties are analyzed. This study emphasizes the connection between the salt’s structure and its properties, highlighting how the incorporation of nuclear fuel can influence the properties of the salt in an unexpected manner."],"dc:format":["application/pdf"],"dc:identifier":["https://hdl.handle.net/2142/122056"],"dc:language":["en","eng"],"dc:rights":["Copyright 2023 Vitor Ferreira Grizzi"],"dc:subject":["Molten Salt","Molecular Dynamics","Intermediate-range Ordering","Viscosity","Density Functional Theory"],"dc:title":["First-principles molecular dynamics study of the structure and transport properties of LiF-NaF with UF4 and ThF4"],"dc:type":["text"],"thesis:degree_discipline":["Nuclear, Plasma, Radiolgc Engr"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:00Z"}