{"id":{"repo_id":"mit","oai_identifier":"oai:dspace.mit.edu:1721.1/79557"},"canonical_url":"https://search.dev.ndltd.org/etd/mit/oai:dspace.mit.edu:1721.1/79557","repository":{"repo_id":"mit","name":"MIT","base_url":"https://dspace.mit.edu/oai/request"},"display":{"title":"Molecular dynamics modeling of orientation-induced nucleation in short alkanes : toward molecular modeling of flow-induced crystallization in polymers","abstract":"The enhancement of the primary flow-induced nucleation rate in short chain alkanes (C20 and C150) has been examined for different levels of orientation by atomistic molecular dynamics simulations. The nucleation rate has been found to change drastically by varying average molecular orientation and temperature. For example, it is possible to accelerate nucleation kinetics by three orders of magnitude at the same temperature, but varying the average level of orientation (P2 (cos [Theta])) . The size of the critical nucleus has been found to increase with the level of undercooling Tm - T decrease, consistent with the classical nucleation theory. Our atomnistic molecular dynamics simulation model is even tractable at the small levels of undercooling, thus clearly demonstrating the effects of orientation (melt anisotropy) on nucleation kinetics when thermal nucleation is expected to be negligible. Furthermore, we calculate the influence of melt anisotropy on the growth rate. As expected, the growth rate is also altered by melt anisotropy. Furthermore, the growth rate maximum always occurs at the temperature above the nucleation kinetics maximum.","abstract_html":"The enhancement of the primary flow-induced nucleation rate in short chain alkanes (C20 and C150) has been examined for different levels of orientation by atomistic molecular dynamics simulations. The nucleation rate has been found to change drastically by varying average molecular orientation and temperature. For example, it is possible to accelerate nucleation kinetics by three orders of magnitude at the same temperature, but varying the average level of orientation (P2 (cos [Theta])) . The size of the critical nucleus has been found to increase with the level of undercooling Tm - T decrease, consistent with the classical nucleation theory. Our atomnistic molecular dynamics simulation model is even tractable at the small levels of undercooling, thus clearly demonstrating the effects of orientation (melt anisotropy) on nucleation kinetics when thermal nucleation is expected to be negligible. Furthermore, we calculate the influence of melt anisotropy on the growth rate. As expected, the growth rate is also altered by melt anisotropy. Furthermore, the growth rate maximum always occurs at the temperature above the nucleation kinetics maximum.","abstract_has_math":false,"creators":["Đjurdjević, Predrag (Predrag Dragutin)"],"institution":"Massachusetts Institute of Technology","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":"Massachusetts Institute of Technology. Department of Materials Science and Engineering.","school":null,"contributors":[],"advisors":["Gregory C. Rutledge and Samuel M. Allen."],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013","date_published":"2013","updated_at":"2026-07-22T22:22:14Z","subjects":["Materials Science and Engineering."],"languages":["eng"],"rights":["M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission."],"rights_urls":["http://dspace.mit.edu/handle/1721.1/7582"],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/1721.1/79557","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Gregory C. Rutledge and Samuel M. Allen."]},{"key":"dc:contributor.department","label":"Department","values":["Massachusetts Institute of Technology. Department of Materials Science and Engineering."]},{"key":"dc:contributor.other","label":"Dc Contributor Other","values":["Massachusetts Institute of Technology. Department of Materials Science and Engineering."]},{"key":"dc:creator","label":"Author","values":["Đjurdjević, Predrag (Predrag Dragutin)"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2013-07-10T14:54:27Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2013-07-10T14:54:27Z"]},{"key":"dc:date.issued","label":"Date","values":["2013"]},{"key":"dc:publisher","label":"Institution","values":["Massachusetts Institute of Technology"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Materials Science and Engineering."]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission."]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://dspace.mit.edu/handle/1721.1/7582"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/1721.1/79557"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2013.","Title as it appears in MIT degrees awarded booklet, September 2012: Molecular simulation of primary nucleation and growth from oriented melts in polyethylene. Cataloged from PDF version of thesis.","Includes bibliographical references (p. 59-63)."]},{"key":"dc:description.abstract","label":"Abstract","values":["The enhancement of the primary flow-induced nucleation rate in short chain alkanes (C20 and C150) has been examined for different levels of orientation by atomistic molecular dynamics simulations. The nucleation rate has been found to change drastically by varying average molecular orientation and temperature. For example, it is possible to accelerate nucleation kinetics by three orders of magnitude at the same temperature, but varying the average level of orientation (P2 (cos [Theta])) . The size of the critical nucleus has been found to increase with the level of undercooling Tm - T decrease, consistent with the classical nucleation theory. Our atomnistic molecular dynamics simulation model is even tractable at the small levels of undercooling, thus clearly demonstrating the effects of orientation (melt anisotropy) on nucleation kinetics when thermal nucleation is expected to be negligible. Furthermore, we calculate the influence of melt anisotropy on the growth rate. As expected, the growth rate is also altered by melt anisotropy. Furthermore, the growth rate maximum always occurs at the temperature above the nucleation kinetics maximum."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["S.M."]},{"key":"dc:title","label":"Title","values":["Molecular dynamics modeling of orientation-induced nucleation in short alkanes : toward molecular modeling of flow-induced crystallization in polymers"]}]}],"canonical_facts":{"dc:contributor.advisor":["Gregory C. Rutledge and Samuel M. Allen."],"dc:contributor.department":["Massachusetts Institute of Technology. Department of Materials Science and Engineering."],"dc:contributor.other":["Massachusetts Institute of Technology. Department of Materials Science and Engineering."],"dc:creator":["Đjurdjević, Predrag (Predrag Dragutin)"],"dc:date.accessioned":["2013-07-10T14:54:27Z"],"dc:date.available":["2013-07-10T14:54:27Z"],"dc:date.issued":["2013"],"dc:description":["Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2013.","Title as it appears in MIT degrees awarded booklet, September 2012: Molecular simulation of primary nucleation and growth from oriented melts in polyethylene. Cataloged from PDF version of thesis.","Includes bibliographical references (p. 59-63)."],"dc:description.abstract":["The enhancement of the primary flow-induced nucleation rate in short chain alkanes (C20 and C150) has been examined for different levels of orientation by atomistic molecular dynamics simulations. The nucleation rate has been found to change drastically by varying average molecular orientation and temperature. For example, it is possible to accelerate nucleation kinetics by three orders of magnitude at the same temperature, but varying the average level of orientation (P2 (cos [Theta])) . The size of the critical nucleus has been found to increase with the level of undercooling Tm - T decrease, consistent with the classical nucleation theory. Our atomnistic molecular dynamics simulation model is even tractable at the small levels of undercooling, thus clearly demonstrating the effects of orientation (melt anisotropy) on nucleation kinetics when thermal nucleation is expected to be negligible. Furthermore, we calculate the influence of melt anisotropy on the growth rate. As expected, the growth rate is also altered by melt anisotropy. Furthermore, the growth rate maximum always occurs at the temperature above the nucleation kinetics maximum."],"dc:description.degree":["S.M."],"dc:identifier.uri":["http://hdl.handle.net/1721.1/79557"],"dc:language.iso":["eng"],"dc:publisher":["Massachusetts Institute of Technology"],"dc:rights":["M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission."],"dc:rights.uri":["http://dspace.mit.edu/handle/1721.1/7582"],"dc:subject":["Materials Science and Engineering."],"dc:title":["Molecular dynamics modeling of orientation-induced nucleation in short alkanes : toward molecular modeling of flow-induced crystallization in polymers"],"dc:type":["Thesis"]},"updated_at":"2026-07-22T22:22:14Z"}