Type of Document	Thesis
Author	Marimuthu, Naveen Prakash
Author's Email Address	2naveen@gmail.com
URN	etd-08262005-003434
Title	Determination Of Coefficient Of Thermal Expansion Of Single Walled Carbon Nanotubes Using Molecular Dynamics Simulation
Degree	Master of Science
Department	Mechanical Engineering, Department of
Advisory Committee	Advisor Name Title Namas Chandra Committee Chair Anter El Azab Committee Member Chiang Shih Committee Member
Keywords	Carbon Nanotubes SWCNT Molecular Dynamics CTE Coefficient Of Thermal Expansion
Date of Defense	2005-08-02
Availability	unrestricted
Abstract 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.
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