Date of Graduation

5-2021

Document Type

Thesis

Degree Name

Bachelor of Science in Mechanical Engineering

Degree Level

Undergraduate

Department

Mechanical Engineering

Advisor/Mentor

Nair, Arun

Committee Member/Reader

Wejinya, Uche

Abstract

Carbyne, an -hybridized allotrope of carbon, has been the subject of many studies recently due to its incredible mechanical properties and small size. More recently, another -hybridized allotrope known as cyclo-18, has gained interest. In this study, computational molecular dynamics will be used to determine the mechanical properties of cyclo-18. Peeling and shearing tests of the molecule will be conducted on nickel and copper, which are respectively active and less-active transition metals. Additionally, a carbyne chain of equal length will undergo the same tests on the copper substrate to compare the mechanical properties of the two. The results conclude that the activeness of the substrate negatively affects the strength of the cyclo-18 molecule. It is also determined that the cyclo-18 molecule offers more resistance to peeling forces than carbyne, but less resistance to shearing forces.

Keywords

Carbon Allotropes, Molecular Dynamics, Cyclo-18, Carbyne, Nano, Material Science

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