A molecular dynamics study of effect of polyethylene oxide architecture on self-assembly of carbon nanotubes

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Publication Type thesis
School or College College of Mines & Earth Sciences
Department Materials Science & Engineering
Author Atluri, Pushyami
Title A molecular dynamics study of effect of polyethylene oxide architecture on self-assembly of carbon nanotubes
Date 2011-08
Description Carbon nanotubes aggregate strongly to form bundles. One of the ways to control their dispersion is by grafting polymers onto the carbon nanotubes surface. Coarse grained implicit solvent Molecular Dynamics (MD) simulations were used to study the influence of poly (ethylene oxide) (PEO) grafted onto the walls of two single walled carbon nanotubes in water. The system was investigated utilizing both real and repulsive potentials. The chain length and grafting density of PEO were varied to study their effect on aggregation of carbon nanotubes. PEO has an attractive interaction with the carbon nanotubes which causes aggregation, but at very close distances introduces a repulsive barrier which prevents the nanotubes from aggregating. These competing effects are incorporated into the free energy of the system. It was found that the free energy of the system can be manipulated by changing the chain length and grafting density of the PEO. Simulations investigated the importance of individual contribution of nanotube-PEO and PEO-PEO interaction in water, as well as importance of these contributions to the total energy with respect to changing molecular weight of PEO.
Type Text
Publisher University of Utah
Subject Carbon nanotubes; Molecular dynamics; Self assembly; Simulations
Dissertation Institution University of Utah
Dissertation Name Master of Science
Language eng
Rights Management Copyright © Pushyami Atluri 2011
Format Medium application/pdf
Format Extent 2,157,687 bytes
Identifier us-etd3,51414
Source Original housed in Marriott Library Special Collections, QD3.5 2011 .A85
ARK ark:/87278/s6571sr7
Setname ir_etd
ID 194530
Reference URL https://collections.lib.utah.edu/ark:/87278/s6571sr7
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