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Identification of structural criteria for valence state localization in linear alkanes
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology. ABB Corporate Research .ORCID iD: 0000-0002-3149-4045
2018 (English)In: 2018 IEEE 2nd International Conference on Dielectrics, ICD 2018, Institute of Electrical and Electronics Engineers Inc. , 2018Conference paper, Published paper (Refereed)
Abstract [en]

Electronic charge transport in polyethylene is via a hopping mechanism. Theoretically hopping transport in polymers can be studied using kinetic Monte Carlo and Marcus Theory. An essential input to the charge transport simulation is to describe how the electronic states localize. Holes in polyethylene localized along the polymer backbone. In the amorphous phase the electronic states are localized to segments of the polymers. No structural criteria is available that determine how electronic states will distribute along the polymer backbone. Here we have applied quantum chemistry to study conformations of linear alkanes in order to identify structural criteria for valence states localization. Two subsequent gauche formations is identified as one localization criterion.

Place, publisher, year, edition, pages
Institute of Electrical and Electronics Engineers Inc. , 2018.
Keywords [en]
Conduction, Electron localization, Hopping transport, Polyethylene, Electronic states, Heat conduction, Paraffins, Polyethylenes, Quantum chemistry, Charge transport simulations, Electron localizations, Electronic charges, Hopping mechanism, Kinetic Monte Carlo, Polymer backbones, Structural criterion, Quantum theory
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-247177DOI: 10.1109/ICD.2018.8468430Scopus ID: 2-s2.0-85055877748ISBN: 9781538663899 (print)OAI: oai:DiVA.org:kth-247177DiVA, id: diva2:1313932
Conference
2nd IEEE International Conference on Dielectrics, ICD 2018, 1 July 2018 through 5 July 2018
Funder
Swedish Foundation for Strategic Research , SM15-022
Note

QC 20190507

Available from: 2019-05-07 Created: 2019-05-07 Last updated: 2019-05-07Bibliographically approved

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Unge, Mikael

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  • apa
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Output format
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