Publication:
Understanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: computational and experimental study

dc.contributor.coauthorWilkes, Garth L.
dc.contributor.coauthorYıldırım, Erol
dc.contributor.coauthorYurtsever, Mine
dc.contributor.departmentDepartment of Chemistry
dc.contributor.departmentKUYTAM (Koç University Surface Science and Technology Center)
dc.contributor.kuauthorSami, Selim
dc.contributor.kuauthorYılgör, Emel
dc.contributor.kuauthorYılgör, İskender
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.contributor.schoolcollegeinstituteResearch Center
dc.date.accessioned2024-11-09T23:54:34Z
dc.date.issued2014
dc.description.abstractQuantum mechanical calculations (QMC) and dissipative particle dynamics (DPD) siniulations were utilized to understand the nature of the short and long-range hydrogen bonding and its influence on the microphase morphology in segmented polyurethanes and segmented polyureas prepared without chain extenders through the stoichiometric reactions of hydroxy or amine terminated poly(tetramethylene oxide) (PTMO-1000) with 1,4-phenylene diisocyanate (PPDI) and 1,3-phenylene diisocyanate (MPDI). The possibility of long-range connectivity due to a network of well-ordered hydrogen bonds between symmetrical PPDI and kinked MPDI based model urethane and urea compounds were also investigated. Special emphasis was given on the understanding of the influence of diisocyanate symmetry and nature of the hydrogen bonding between hard segments on the morphology development. QMC results obtained clearly indicated the possibility of long-range ordering of hydrogen bonds between PPDI based urethane and urea groups, while MPDI based systems did not display such a behavior. DPD results strongly supported the QMC studies and clearly demonstrated the possibility of long-range connectivity of hydrogen bonds between urethane and urea groups in PPDI based segmented copolymers, leading to the formation of microphase separated morphologies in these systems, which was not observed in the kinked MPDI based segmented urethane and urea copolymers. Computational results obtained strongly supported the experimental observations reported on the morphology and thermal and mechanical properties of these segmented polyurethanes and polyureas based on PPDI and MPDI.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue18
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume55
dc.identifier.doi10.1016/j.polymer.2014.07.028
dc.identifier.eissn1873-2291
dc.identifier.issn0032-3861
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-84906783014
dc.identifier.urihttps://doi.org/10.1016/j.polymer.2014.07.028
dc.identifier.urihttps://hdl.handle.net/20.500.14288/15222
dc.identifier.wos341474000003
dc.keywordsPolyurethane
dc.keywordsHydrogen-bonding
dc.keywordsMorphology
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofPolymer
dc.subjectPolymers
dc.subjectPolymerization
dc.titleUnderstanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: computational and experimental study
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorSami, Selim
local.contributor.kuauthorYurtsever, İsmail Ersin
local.contributor.kuauthorYılgör, Emel
local.contributor.kuauthorYılgör, İskender
local.publication.orgunit1College of Sciences
local.publication.orgunit1Research Center
local.publication.orgunit2Department of Chemistry
local.publication.orgunit2KUYTAM (Koç University Surface Science and Technology Center)
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relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb
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