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A Continuum Model for the van der Waals Interaction Energy of Carbon Nanotubes

Wood, Cody
http://rave.ohiolink.edu/etdc/view?acc_num=akron1493376354522434

Abstract Details

2017, Master of Science, University of Akron, Applied Mathematics.
Carbon nanotubes (CNTs) are nanostructures that possess a number of exciting engineering, electrical, and medical applications. Experimental studies have been conducted to aide in understanding the properties of CNTs. A potentially cheaper alternative to the experiments is presented by modeling and simulations of CNTs. One of the possible approaches is based on considering energy of interactions between atoms. The purpose of this thesis is to explore the non-contact energy between the interacting walls of CNTs. Our main goal is to model the energy of a nonlocal van der Waals (vdW) interaction between the walls of multiwalled CNTs (MWNTs), represented by the curves that describe their 2-D cross-sections. We develop an appropriate continuum description based on upscaling a discrete atomistic model. We use our continuum model to compute the interaction energy for various configurations: an atom interacting with a line of atoms, an atom interacting with single-walled carbon nanotube (SWNT), and the total van der Waals energy for the two interacting curves of a double-walled carbon nanotube (DWNT). Finally, we determine the accuracy of the van der Waals energy computation when one of the interacting curves is locally approximated by either a straight line or a parabola.
J. Patrick Wilber (Advisor)
Dmitry Golovaty (Advisor)
73 p.
Materials Science; Mathematics
Carbon Nanotubes; Applied Mathematics; van der Waals; materials; mathematics

Recommended Citations

Citations

  • Wood, C. (2017). A Continuum Model for the van der Waals Interaction Energy of Carbon Nanotubes [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1493376354522434

    APA Style (7th edition)

  • Wood, Cody. A Continuum Model for the van der Waals Interaction Energy of Carbon Nanotubes. 2017. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1493376354522434.

    MLA Style (8th edition)

  • Wood, Cody. "A Continuum Model for the van der Waals Interaction Energy of Carbon Nanotubes." Master's thesis, University of Akron, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=akron1493376354522434

    Chicago Manual of Style (17th edition)

akron1493376354522434
115
© 2017, all rights reserved.
This open access ETD is published by University of Akron and OhioLINK.