{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/99413"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/99413","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Predicting precursor size effects on organic cage formation with molecular dynamics","abstract":"The recently developed porous organic molecular cage is a promising class of porous materials, which has already opened new ways for specific reaction environment development, molecular separation and storage, and catalysis. Creation of these small porous cage molecules is challenging because there is no consistent method to synthesize them in organic solvents. Harnessing the congregation capabilities of the cage-precursors in a systematically predictable fashion remains largely empirical. Herein, we use molecular dynamics simulation to predict the likelihood for the self-assembled cage-precursors to advance through each stage of the reaction. We found that with varying arm lengths of the organic precursor, precursors with shorter arm length are statistically more likely to complete these synthetic reactions. This knowledge is useful to guide the design of precursors for synthesizing new porous cages with desired structure.","abstract_html":"The recently developed porous organic molecular cage is a promising class of porous materials, which has already opened new ways for specific reaction environment development, molecular separation and storage, and catalysis. Creation of these small porous cage molecules is challenging because there is no consistent method to synthesize them in organic solvents. Harnessing the congregation capabilities of the cage-precursors in a systematically predictable fashion remains largely empirical. Herein, we use molecular dynamics simulation to predict the likelihood for the self-assembled cage-precursors to advance through each stage of the reaction. We found that with varying arm lengths of the organic precursor, precursors with shorter arm length are statistically more likely to complete these synthetic reactions. This knowledge is useful to guide the design of precursors for synthesizing new porous cages with desired structure.","abstract_has_math":false,"creators":["Fuerste, Wade"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Zhang, Yang","Hammes-Schiffer, Sharon"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2018,"date_issued":"2018-03-13T15:49:13Z","date_published":"2018-03-13T15:49:13Z","updated_at":"2026-07-22T22:24:37Z","subjects":["Porous organic cages","Molecular dynamics","Cage formation"],"languages":["en"],"rights":["Copyright 2017 Wade Fuerste"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/99413","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Zhang, Yang","Hammes-Schiffer, Sharon"]},{"key":"dc:creator","label":"Author","values":["Fuerste, Wade"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2018-03-13T15:49:13Z","2017-12-11","2017-12"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"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":["Porous organic cages","Molecular dynamics","Cage formation"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2017 Wade Fuerste"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/99413"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["The recently developed porous organic molecular cage is a promising class of porous materials, which has already opened new ways for specific reaction environment development, molecular separation and storage, and catalysis. Creation of these small porous cage molecules is challenging because there is no consistent method to synthesize them in organic solvents. Harnessing the congregation capabilities of the cage-precursors in a systematically predictable fashion remains largely empirical. Herein, we use molecular dynamics simulation to predict the likelihood for the self-assembled cage-precursors to advance through each stage of the reaction. We found that with varying arm lengths of the organic precursor, precursors with shorter arm length are statistically more likely to complete these synthetic reactions. This knowledge is useful to guide the design of precursors for synthesizing new porous cages with desired structure.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2018-03-13 without embargo terms","The student, Wade Fuerste, accepted the attached license on 2017-12-11 at 11:42.","The student, Wade Fuerste, submitted this Thesis for approval on 2017-12-11 at 13:30.","This Thesis was approved for publication on 2017-12-11 at 15:34.","DSpace SAF Submission Ingestion Package generated from Vireo submission #11937 on 2018-03-13 at 10:12:09","Made available in DSpace on 2018-03-13T15:49:13Z (GMT). No. of bitstreams: 2 FUERSTE-THESIS-2017.pdf: 2568337 bytes, checksum: fa0aa326006039bf602ba91a16e0928b (MD5) LICENSE.txt: 4209 bytes, checksum: 63b758445bfa0a1798bae9558b77fbeb (MD5) Previous issue date: 2017-12-11"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Predicting precursor size effects on organic cage formation with molecular dynamics"]}]}],"canonical_facts":{"dc:contributor":["Zhang, Yang","Hammes-Schiffer, Sharon"],"dc:creator":["Fuerste, Wade"],"dc:date":["2018-03-13T15:49:13Z","2017-12-11","2017-12"],"dc:description":["The recently developed porous organic molecular cage is a promising class of porous materials, which has already opened new ways for specific reaction environment development, molecular separation and storage, and catalysis. Creation of these small porous cage molecules is challenging because there is no consistent method to synthesize them in organic solvents. Harnessing the congregation capabilities of the cage-precursors in a systematically predictable fashion remains largely empirical. Herein, we use molecular dynamics simulation to predict the likelihood for the self-assembled cage-precursors to advance through each stage of the reaction. We found that with varying arm lengths of the organic precursor, precursors with shorter arm length are statistically more likely to complete these synthetic reactions. This knowledge is useful to guide the design of precursors for synthesizing new porous cages with desired structure.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2018-03-13 without embargo terms","The student, Wade Fuerste, accepted the attached license on 2017-12-11 at 11:42.","The student, Wade Fuerste, submitted this Thesis for approval on 2017-12-11 at 13:30.","This Thesis was approved for publication on 2017-12-11 at 15:34.","DSpace SAF Submission Ingestion Package generated from Vireo submission #11937 on 2018-03-13 at 10:12:09","Made available in DSpace on 2018-03-13T15:49:13Z (GMT). No. of bitstreams: 2 FUERSTE-THESIS-2017.pdf: 2568337 bytes, checksum: fa0aa326006039bf602ba91a16e0928b (MD5) LICENSE.txt: 4209 bytes, checksum: 63b758445bfa0a1798bae9558b77fbeb (MD5) Previous issue date: 2017-12-11"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/2142/99413"],"dc:language":["en"],"dc:rights":["Copyright 2017 Wade Fuerste"],"dc:subject":["Porous organic cages","Molecular dynamics","Cage formation"],"dc:title":["Predicting precursor size effects on organic cage formation with molecular dynamics"],"dc:type":["text"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:24:37Z"}