{"id":{"repo_id":"uoit","oai_identifier":"oai:ontariotechu.scholaris.ca:10155/1913"},"canonical_url":"https://search.dev.ndltd.org/etd/uoit/oai:ontariotechu.scholaris.ca:10155/1913","repository":{"repo_id":"uoit","name":"Ontario Institute of Technology","base_url":"https://ontariotechu.scholaris.ca/server/oai/request"},"display":{"title":"Modelling of molecule-inside-dipole complexes: through- vs. around-molecule ion transfer","abstract":"This thesis explores computationally complexes of both polar (Tetraoxane/Pentaoxecane) and nonpolar (Cyclooctane) molecules with the Li-F ion pair, having potential applications in light-matter interactions, transmembrane ion-pair transport, and energy storage. Structures and stabilities, charge distributions, dipole moments, and infrared intensity spectra, are characterized for these systems. We find significant differences in the relative stabilities of complexes, with polar systems having increased stability and ion-attachment energies compared to non-polar systems. We have discovered energy barriers for Li+’s ability to penetrate these three cyclic molecules. Interestingly, we report Tetraoxane's “flipped” complexation, trapped in-between Li-F with their dipole moments aligned additively, leading to a considerable dipole moment. Calculated infrared spectra show identifiable lines for insertion complexes and all conformations, promoting experimental detection. Overall, this research provides valuable insight into the design and application of such and similar molecular systems.","abstract_html":"This thesis explores computationally complexes of both polar (Tetraoxane/Pentaoxecane) and nonpolar (Cyclooctane) molecules with the Li-F ion pair, having potential applications in light-matter interactions, transmembrane ion-pair transport, and energy storage. Structures and stabilities, charge distributions, dipole moments, and infrared intensity spectra, are characterized for these systems. We find significant differences in the relative stabilities of complexes, with polar systems having increased stability and ion-attachment energies compared to non-polar systems. We have discovered energy barriers for Li+’s ability to penetrate these three cyclic molecules. Interestingly, we report Tetraoxane's “flipped” complexation, trapped in-between Li-F with their dipole moments aligned additively, leading to a considerable dipole moment. Calculated infrared spectra show identifiable lines for insertion complexes and all conformations, promoting experimental detection. Overall, this research provides valuable insight into the design and application of such and similar molecular systems.","abstract_has_math":false,"creators":["Kerr, Stephen T.W."],"institution":"University of Ontario Institute of Technology","degree_name":"Master of Science (MSc)","degree_level":null,"degree_discipline":"Materials Science","degree_department":null,"school":null,"contributors":[],"advisors":["Naumkin, Fedor"],"committee_chairs":[],"committee_members":[],"year":2023,"date_issued":"2023-12-01","date_published":"2023-12-01","updated_at":"2026-07-24T05:35:38Z","subjects":[],"languages":["en"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/10155/1913","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Naumkin, Fedor"]},{"key":"dc:creator","label":"Author","values":["Kerr, Stephen T.W."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2025-04-01T15:51:17Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2025-04-01T15:51:17Z"]},{"key":"dc:date.issued","label":"Date","values":["2023-12-01"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Materials Science"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science (MSc)"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Ontario Institute of Technology"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://hdl.handle.net/10155/1913"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["This thesis explores computationally complexes of both polar (Tetraoxane/Pentaoxecane) and nonpolar (Cyclooctane) molecules with the Li-F ion pair, having potential applications in light-matter interactions, transmembrane ion-pair transport, and energy storage. Structures and stabilities, charge distributions, dipole moments, and infrared intensity spectra, are characterized for these systems. We find significant differences in the relative stabilities of complexes, with polar systems having increased stability and ion-attachment energies compared to non-polar systems. We have discovered energy barriers for Li+’s ability to penetrate these three cyclic molecules. Interestingly, we report Tetraoxane's “flipped” complexation, trapped in-between Li-F with their dipole moments aligned additively, leading to a considerable dipole moment. Calculated infrared spectra show identifiable lines for insertion complexes and all conformations, promoting experimental detection. Overall, this research provides valuable insight into the design and application of such and similar molecular systems."]},{"key":"dc:title","label":"Title","values":["Modelling of molecule-inside-dipole complexes: through- vs. around-molecule ion transfer"]}]}],"canonical_facts":{"dc:contributor.advisor":["Naumkin, Fedor"],"dc:creator":["Kerr, Stephen T.W."],"dc:date.accessioned":["2025-04-01T15:51:17Z"],"dc:date.available":["2025-04-01T15:51:17Z"],"dc:date.issued":["2023-12-01"],"dc:description.abstract":["This thesis explores computationally complexes of both polar (Tetraoxane/Pentaoxecane) and nonpolar (Cyclooctane) molecules with the Li-F ion pair, having potential applications in light-matter interactions, transmembrane ion-pair transport, and energy storage. Structures and stabilities, charge distributions, dipole moments, and infrared intensity spectra, are characterized for these systems. We find significant differences in the relative stabilities of complexes, with polar systems having increased stability and ion-attachment energies compared to non-polar systems. We have discovered energy barriers for Li+’s ability to penetrate these three cyclic molecules. Interestingly, we report Tetraoxane's “flipped” complexation, trapped in-between Li-F with their dipole moments aligned additively, leading to a considerable dipole moment. Calculated infrared spectra show identifiable lines for insertion complexes and all conformations, promoting experimental detection. Overall, this research provides valuable insight into the design and application of such and similar molecular systems."],"dc:identifier.uri":["https://hdl.handle.net/10155/1913"],"dc:language.iso":["en"],"dc:title":["Modelling of molecule-inside-dipole complexes: through- vs. around-molecule ion transfer"],"dc:type":["Thesis"],"thesis:degree_discipline":["Materials Science"],"thesis:degree_name":["Master of Science (MSc)"],"thesis:institution_name":["University of Ontario Institute of Technology"]},"updated_at":"2026-07-24T05:35:38Z"}