Date of Award

12-1-2011

Degree Type

Thesis

University or Center

Clark Atlanta University(CAU)

School

School of Arts and Sciences

Degree Name

M.S.

Department

Physics

First Advisor

Dr. Xiao-Qian Wang

Second Advisor

Dr. Alfred Msezane

Third Advisor

Dr. Alexis Nduwimana

Abstract

In 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.

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