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Multiscale simulations in organic electronics: Applications to polymer wrapping of single-walled carbon nanotubes, bulk charge mobilities and organic-organic interfaces

Poschlad, Angela


The thesis deals with the simulation of organic molecular systems on multi scales. It covers the development of a coarse-grained model for polymer wrapping of single-walled carbon nanotubes (SWCNTs) which provides good predictions of the polymer's selectivity towards different types of SWCNTs. Furthermore, the bulk charge mobility is analyzed for different amorphous and crystalline materials from first principle.

Volltext §
DOI: 10.5445/IR/1000044652
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Scientific Computing Center (SCC)
Publikationstyp Hochschulschrift
Publikationsjahr 2014
Sprache Englisch
Identifikator urn:nbn:de:swb:90-446520
KITopen-ID: 1000044652
HGF-Programm 46.05.02 (POF II, LK 01) SimLab NanoMikro
Verlag Karlsruher Institut für Technologie (KIT)
Art der Arbeit Dissertation
Fakultät Fakultät für Physik (PHYSIK)
Institut Scientific Computing Center (SCC)
Prüfungsdaten 27.06.2014
Schlagwörter molecular dynamics, polymer wrapping, organic interface, charge mobility, density functional theory
Referent/Betreuer Wenzel, W.
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
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