Theoretical and simulation tools for electron transfer and chain reactions in single walled carbon nanotubes

Single walled carbon nanotubes (SWNT) are cylindrical sheets of graphene whose electronic structures and diameters are determined by their chiralities. Current synthetic methods produce batches of nanotubes containing a variety of electronic properties. The separation of these mixtures into semiconductors and metals will greatly enhance their utility for nanoelectronic devices. Progress has been achieved in this area at the laboratory scale through chemical and density-based handles for viable separation. While pristine SWNT of a certain electronic type are in great demand, nanotubes functionalised with specific molecules have applications in the detection of biological analytes, gas sensing and nanoenergetics. An ongoing area of interest is the concept of nanostructure-guided chain reactions, wherein the superior thermal conductivity of a nanotube is used to anisotropically enhance the combustion velocity of the energetic moiety covalently attached to its sidewall. A molecular assembly with this property has the potential to act as a nanoscale thruster and a possible source of pulsed power. This thesis therefore tackles the two research problems stated above: (a) Understand the separation of metallic/semiconducting nanotubes from a modelling perspective to gauge the phenomena from a molecular standpoint; (b) Develop a simple coarse-grained model that describes the characteristics of one-dimensional nanoenergetic materials and extracts the properties of the thermally propagated reaction wave.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Chemical Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2009

Author dc:creator

• Nair, Nitish

Advisor dc:contributor.advisor

• Michael S. Strano.

• Chemical Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/51630

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/51630