{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/80904"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/80904","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"Mapped Averaging for Molecular Rotation","abstract":"Ph.D.","abstract_html":"Ph.D.","abstract_has_math":false,"creators":["Lin, Weisong; 0000-0002-5031-0811"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Kofke, David","Chemical and Biological Engineering"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-10-29T16:48:01Z","date_published":"2019-10-29T16:48:01Z","updated_at":"2026-07-27T19:05:25Z","subjects":["chemical engineering"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/80904","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kofke, David","Chemical and Biological Engineering"]},{"key":"dc:creator","label":"Author","values":["Lin, Weisong; 0000-0002-5031-0811"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2019-10-29T16:48:01Z","2019","2019-08-07 08:14:54"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Dissertation"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemical engineering"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/80904"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Ph.D.","The mapped-averaging framework provides a means to vastly improve the performance of molecular simulation by leveraging knowledge obtained from simpler models or approximate theories. This represents a completely new strategy to advance molecular simulation, opening the door to re-purposing decades of developments in theory toward making simulation much more efficient. The scope of potential improvements to methodology is extremely broad. Simulations enhanced this way can provide more precise results for more complex systems and more realistic models, potentially enabling studies that were heretofore not possible. Moreover, the new forms for ensemble averages on which the simulation advances rest are themselves intrinsically interesting, and open avenues to the formulation of new theoretical approaches and new perspectives to understand thermophysical behavior.We demonstrate mapped-averaging in four examples: (1) calculation of the dielectric constant of the Stockmayer model of dipolar molecules; (2) calculation of the dielectric constant of the TIP4P model of water molecules; and (3) calculation of the energy of clathrate water; and (4) calculation of dielectric constant of XY model. A potential rotational operator $\\kappa$, derived from 4-dimensional quaternion space, is also introduced here to map the rotation of non-linear molecules.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Mapped Averaging for Molecular Rotation"]}]}],"canonical_facts":{"dc:contributor":["Kofke, David","Chemical and Biological Engineering"],"dc:creator":["Lin, Weisong; 0000-0002-5031-0811"],"dc:date":["2019-10-29T16:48:01Z","2019","2019-08-07 08:14:54"],"dc:description":["Ph.D.","The mapped-averaging framework provides a means to vastly improve the performance of molecular simulation by leveraging knowledge obtained from simpler models or approximate theories. This represents a completely new strategy to advance molecular simulation, opening the door to re-purposing decades of developments in theory toward making simulation much more efficient. The scope of potential improvements to methodology is extremely broad. Simulations enhanced this way can provide more precise results for more complex systems and more realistic models, potentially enabling studies that were heretofore not possible. Moreover, the new forms for ensemble averages on which the simulation advances rest are themselves intrinsically interesting, and open avenues to the formulation of new theoretical approaches and new perspectives to understand thermophysical behavior.We demonstrate mapped-averaging in four examples: (1) calculation of the dielectric constant of the Stockmayer model of dipolar molecules; (2) calculation of the dielectric constant of the TIP4P model of water molecules; and (3) calculation of the energy of clathrate water; and (4) calculation of dielectric constant of XY model. A potential rotational operator $\\kappa$, derived from 4-dimensional quaternion space, is also introduced here to map the rotation of non-linear molecules.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/80904"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemical engineering"],"dc:title":["Mapped Averaging for Molecular Rotation"],"dc:type":["Text","Dissertation"]},"updated_at":"2026-07-27T19:05:25Z"}