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Determination of Coefficient of Thermal Expansion of Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulation

Title: Determination of Coefficient of Thermal Expansion of Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulation.
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Name(s): M, Naveen Prakash, author
Department of Mechanical Engineering, degree granting department
Florida State University, degree granting institution
Type of Resource: text
Genre: Text
Issuance: monographic
Date Issued: 2005
Publisher: Florida State University
Place of Publication: Tallahassee, Florida
Physical Form: computer
online resource
Extent: 1 online resource
Language(s): English
Abstract/Description: The Coefficient of Thermal Expansion (CTE) of Carbon nanotubes (CNTs) is determined using Molecular Dynamics (MD) simulations. Accurately evaluating CTE using experimental methods still suffers from size restrictions and measurement limitations. Thus, computational methods (MD simulations) prove to be an ideal tool to evaluate the CTE properties. It is clearly seen that the coefficient is not linear but varies with temperature. To maintain the temperature in MD, thermostats are used and there are different types of thermostats available in an MD code. The effect of various parameters on the performance of each of the thermostats and whether they are capable of representing the physics of the problem are examined. The key numerical parameters and the effect of these parameters on the thermal and the thermo-mechanical properties are examined using MD simulations. It is found that many parameters affect the final results in the computation of CTE. However, MD is still capable of computing CTE as a function of temperature.
Identifier: FSU_migr_etd-2738 (IID)
Submitted Note: A Thesis submitted to the Department of Mechanical Engineering in partial fulfillment of the requirements for the degree of Master of Science.
Degree Awarded: Fall Semester, 2005.
Date of Defense: August 2, 2005.
Keywords: Carbon Nanotubes, SWCNT, Molecular Dynamics, CTE, Coefficient Of Thermal Expansion
Bibliography Note: Includes bibliographical references.
Advisory Committee: , ; , ; , .
Subject(s): Mechanical engineering
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_migr_etd-2738
Owner Institution: FSU

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M., N. P. (2005). Determination of Coefficient of Thermal Expansion of Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulation. Retrieved from http://purl.flvc.org/fsu/fd/FSU_migr_etd-2738