Publication:
Conformational analysis of model poly(ether urethane) chains in the unperturbed state and under external forces

dc.contributor.departmentDepartment of Chemistry
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.kuauthorErman, Burak
dc.contributor.kuauthorYılgör, İskender
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T23:46:04Z
dc.date.issued2002
dc.description.abstractConformational features of model poly(ether urethane) (PEU) single chains are investigated in the unperturbed state and under external force. Model PEUs consisting of symmetrical, aromatic, 1,4-phenylene diisocyanate (PDI) hard segments and poly(tetramethylene oxide) (PTMO) soft segments with varying lengths are considered. Rotational potential maps are calculated quantum mechanically using the AM1 parametrization with Gaussian98. Configurations of the chains are generated by the Monte Carlo technique, using the rotational isomeric state formalism and successive matrix multiplication scheme. Unperturbed dimensions, the change in dimensions when a force acts along the end-to-end vector, the stiffness, and toughness of the chain and orientability of segments under external force are characterized and compared with properties of polyethylene. The characteristic ratio of along PEU chain is 5.0, and the Kuhn length for a single block is 9.2 Angstrom, both of which are smaller than the corresponding polyethylene values. The model chains are significantly more ductile and tougher than polyethylene. The orientability of the backbones exhibits a strong even-odd effect, with strongly orientable bonds neighbored by weakly orienting ones. The degree of rigidity of the phenyl group does not propagate far along the chain. The projection of the bond vectors on the phenyl axis decay rapidly with increasing distance of the bond along the chain.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue26
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume35
dc.identifier.doi10.1021/ma021217b
dc.identifier.eissn1520-5835
dc.identifier.issn0024-9297
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-0037126762
dc.identifier.urihttps://doi.org/10.1021/ma021217b
dc.identifier.urihttps://hdl.handle.net/20.500.14288/13915
dc.identifier.wos179864800030
dc.keywordsPolyurethane
dc.keywordsMorphology
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofMacromolecules
dc.subjectPolymers
dc.subjectPolymerization
dc.titleConformational analysis of model poly(ether urethane) chains in the unperturbed state and under external forces
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorYılgör, İskender
local.contributor.kuauthorYurtsever, İsmail Ersin
local.contributor.kuauthorErman, Burak
local.publication.orgunit1College of Sciences
local.publication.orgunit1College of Engineering
local.publication.orgunit2Department of Chemistry
local.publication.orgunit2Department of Chemical and Biological Engineering
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relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb
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