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Helical wrapping of conjugated polymers around single-walled carbon nanotubes

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@ Atlanta University Center Robert W. Woodruff Library

Suggs, Kelvin L

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ThesisM.S.PhysicsIn this thesis we discuss the molecular dynamics simulation study of two conjugated polymers wrapping around single-walled carbon nanotubes (SWNTs). One is the widely used PmPV and the other is a PPE-PPV co-polymer. The molecular dynamics study shows that both polymers can wrap helically around SWNTs. The binding energy for each wrapped species is extracted, and is found to be sensitive to the “contact area” between the polymer’s benzene ring and the underlying parallel carbon nanotube. Our results indicate that the larger the diameters of SWNTs, the greater the binding energy due to the reduction in the misalignment and the increase of π- π interactions. This provides useful information for experimental studies.Electronic theses & dissertations collection for Atlanta University & Clark Atlanta University
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Created Date:
2011 12 01
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Atlanta University Center Robert W. Woodruff Library

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Digital Library of Georgia