{"id":{"repo_id":"utc","oai_identifier":"oai:scholar.utc.edu:theses-2273"},"canonical_url":"https://search.dev.ndltd.org/etd/utc/oai:scholar.utc.edu:theses-2273","repository":{"repo_id":"utc","name":"University of Tennessee - Chattanooga","base_url":"https://scholar.utc.edu/do/oai/"},"display":{"title":"Molecular modeling of water and aqueous electrolytes under electric field: thermal, dielectric, and transport properties","abstract":"Water plays a critical role in thermal transport, electrochemical energy storage, and electrically driven interfacial phenomena. Accurately capturing its coupled thermo-electrical behavior remains a challenge in MD simulations. This study combines machine learning, and MD simulations to provide a computational study of water and electrolyte systems. To increase the predictive accuracy of the TIP4P water model, a machine learning-guided reparameterization has been developed which shows better concordance with experimental dielectric and thermal properties of water. Using this model, the electro-thermal behavior of water under external electric fields has been investigated. A concentration-driven shift from field-responsive transport to structurally arrested dynamics dominated by ion pairing has been explored further using this model as a solvent in nonequilibrium MD simulations of NaCl and NaClO4 electrolytes. Altogether, this work offers molecular-level under-standing of electro-thermal transport phenomena and creates a foundation for modeling water and electrolyte system for energy device.","abstract_html":"Water plays a critical role in thermal transport, electrochemical energy storage, and electrically driven interfacial phenomena. Accurately capturing its coupled thermo-electrical behavior remains a challenge in MD simulations. This study combines machine learning, and MD simulations to provide a computational study of water and electrolyte systems. To increase the predictive accuracy of the TIP4P water model, a machine learning-guided reparameterization has been developed which shows better concordance with experimental dielectric and thermal properties of water. Using this model, the electro-thermal behavior of water under external electric fields has been investigated. A concentration-driven shift from field-responsive transport to structurally arrested dynamics dominated by ion pairing has been explored further using this model as a solvent in nonequilibrium MD simulations of NaCl and NaClO4 electrolytes. Altogether, this work offers molecular-level under-standing of electro-thermal transport phenomena and creates a foundation for modeling water and electrolyte system for energy device.","abstract_has_math":false,"creators":["Dey, Khowshik"],"institution":"University of Tennessee at Chattanooga","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Barisik, Murat","Sreenivas, Kidambi; Ranjan, Reetesh","College of Engineering and Computer Science"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2027,"date_issued":"2027-08-01T07:00:00Z","date_published":"2027-08-01T07:00:00Z","updated_at":"2026-07-24T05:47:28Z","subjects":["Energy storage","Supercapacitors","Molecules--Models","Molecular dynamics","Water as fuel"],"languages":["English","eng"],"rights":[],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[]},"links":{"outbound_url":"https://scholar.utc.edu/theses/1083","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Barisik, Murat","Sreenivas, Kidambi; Ranjan, Reetesh","College of Engineering and Computer Science"]},{"key":"dc:creator","label":"Author","values":["Dey, Khowshik"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2026-08-01T07:00:00Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2027-08-01T07:00:00Z"]},{"key":"dc:publisher","label":"Institution","values":["University of Tennessee at Chattanooga","Chattanooga (Tenn.)"]},{"key":"dc:relation","label":"Dc Relation","values":["Masters Theses and Doctoral Dissertations"]},{"key":"dc:type","label":"Dc Type","values":["Masters theses","Text"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Energy storage","Supercapacitors","Molecules--Models","Molecular dynamics","Water as fuel"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["English","eng"]},{"key":"dc:rights","label":"Dc Rights","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://scholar.utc.edu/theses/1083"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Dept. of Mechanical Engineering","M. S.; A thesis submitted to the faculty of the University of Tennessee at Chattanooga in partial fulfillment of the requirements of the degree of Master of Science."]},{"key":"dc:description.abstract","label":"Abstract","values":["Water plays a critical role in thermal transport, electrochemical energy storage, and electrically driven interfacial phenomena. Accurately capturing its coupled thermo-electrical behavior remains a challenge in MD simulations. This study combines machine learning, and MD simulations to provide a computational study of water and electrolyte systems. To increase the predictive accuracy of the TIP4P water model, a machine learning-guided reparameterization has been developed which shows better concordance with experimental dielectric and thermal properties of water. Using this model, the electro-thermal behavior of water under external electric fields has been investigated. A concentration-driven shift from field-responsive transport to structurally arrested dynamics dominated by ion pairing has been explored further using this model as a solvent in nonequilibrium MD simulations of NaCl and NaClO4 electrolytes. Altogether, this work offers molecular-level under-standing of electro-thermal transport phenomena and creates a foundation for modeling water and electrolyte system for energy device."]},{"key":"dc:title","label":"Title","values":["Molecular modeling of water and aqueous electrolytes under electric field: thermal, dielectric, and transport properties"]}]}],"canonical_facts":{"dc:contributor":["Barisik, Murat","Sreenivas, Kidambi; Ranjan, Reetesh","College of Engineering and Computer Science"],"dc:creator":["Dey, Khowshik"],"dc:date":["2026-08-01T07:00:00Z"],"dc:date.available":["2027-08-01T07:00:00Z"],"dc:description":["Dept. of Mechanical Engineering","M. S.; A thesis submitted to the faculty of the University of Tennessee at Chattanooga in partial fulfillment of the requirements of the degree of Master of Science."],"dc:description.abstract":["Water plays a critical role in thermal transport, electrochemical energy storage, and electrically driven interfacial phenomena. Accurately capturing its coupled thermo-electrical behavior remains a challenge in MD simulations. This study combines machine learning, and MD simulations to provide a computational study of water and electrolyte systems. To increase the predictive accuracy of the TIP4P water model, a machine learning-guided reparameterization has been developed which shows better concordance with experimental dielectric and thermal properties of water. Using this model, the electro-thermal behavior of water under external electric fields has been investigated. A concentration-driven shift from field-responsive transport to structurally arrested dynamics dominated by ion pairing has been explored further using this model as a solvent in nonequilibrium MD simulations of NaCl and NaClO4 electrolytes. Altogether, this work offers molecular-level under-standing of electro-thermal transport phenomena and creates a foundation for modeling water and electrolyte system for energy device."],"dc:identifier":["https://scholar.utc.edu/theses/1083"],"dc:language":["English","eng"],"dc:publisher":["University of Tennessee at Chattanooga","Chattanooga (Tenn.)"],"dc:relation":["Masters Theses and Doctoral Dissertations"],"dc:rights":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:subject":["Energy storage","Supercapacitors","Molecules--Models","Molecular dynamics","Water as fuel"],"dc:title":["Molecular modeling of water and aqueous electrolytes under electric field: thermal, dielectric, and transport properties"],"dc:type":["Masters theses","Text"]},"updated_at":"2026-07-24T05:47:28Z"}