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Energy-based Model of Multiwalled Carbon Nanotubes: Atomistic-to-Continuum Approach Including Nonlocal Interactions

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2013, Master of Science, University of Akron, Applied Mathematics.
We study the energy-based model of interacting walls in a multi-walled carbon nanotube (MWNT) proposed in [5]. Generally, the total potential energy of a system of carbon atoms can be computed by summing both bonding energy and nonbonding energy. In this study, we consider only the energy contributions due to bending of the adjacent bonds and due to weak interactions between atoms from different walls. The purpose of this thesis is to rigorously derive the continuum model from its atomistic counterpart. The continuum model, in particular, predicts that polygonization of MWNTs occurs because of a competition between the bending energy of the walls and the energy of their interaction. We investigate the dependence of the shape of a MWNT on its radius and other parameters, e.g, the number of walls, the range of van der Waals interaction [3], etc.
Dmitry Golovaty, Dr. (Advisor)
J. Pat Wilber, Dr. (Committee Member)
Malena Espanol, Dr. (Committee Member)

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Citations

  • Gao, T. (2013). Energy-based Model of Multiwalled Carbon Nanotubes: Atomistic-to-Continuum Approach Including Nonlocal Interactions [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1368199652

    APA Style (7th edition)

  • Gao, Ting. Energy-based Model of Multiwalled Carbon Nanotubes: Atomistic-to-Continuum Approach Including Nonlocal Interactions. 2013. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1368199652.

    MLA Style (8th edition)

  • Gao, Ting. "Energy-based Model of Multiwalled Carbon Nanotubes: Atomistic-to-Continuum Approach Including Nonlocal Interactions." Master's thesis, University of Akron, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=akron1368199652

    Chicago Manual of Style (17th edition)