The New Jersey Institute of Technology's
Electronic Theses & Dissertations Project

Title:	Effect of turbostratic orientations and confined fluid on mechanical strength of bi-layer graphene: a molecular dynamics study
Author:	Dhankecha, Nil B.
View Online:	njit-etd2019-051 (xi, 59 pages ~ 2.8 MB pdf)
Department:	Department of Mechanical and Industrial Engineering
Degree:	Master of Science
Program:	Mechanical Engineering
Document Type:	Thesis
Advisory Committee:	Datta, Dibakar (Committee chair) Singh, Pushpendra (Committee member) Ji, Zhiming (Committee member)
Date:	2019-08
Keywords:	Molecular dynamics Graphene Mechanical properties of graphene Turbosratic bilayer graphene Water confined bilayer graphene Slit width
Availability:	Unrestricted
Abstract:	The rise of graphene as a reinforcement material in the last decade has been exponential owing to its superior mechanical properties. This one atom thick 2D material is applicable in many industries related to nanomechanical, nanoelectronics and optical devices. Despite its strength and superior properties, single-layer graphene tends to be unstable in a free-standing form. This led to active use of bi-layer and multilayered graphene in many of the above-stated applications. Though properties of single-layer graphene have been extensively investigated both computationally as well as experimentally for over a decade, bilayer graphene and its turbostratic form are still under research. Additionally, little is known about the effects of environmental condition such as humidity on the mechanical strength of these layered structures. Therefore, the detailed investigation of these bi-layered structures and their derivatives for real-life applications is crucial. In this study, the mechanical properties of these structures are investigated by means of Molecular Dynamics (MD) simulation. MD simulations provide a cost-effective tool to study physical and chemical interaction of atoms in such structures. Simulations have proved to be very efficient in modeling structures and predicting their mechanical properties. Herein, single-layer graphene, bilayer graphene were exposed to uniaxial tensile load in zig-zag and armchair direction. Different turbostratic orientations of bilayer graphene were also subjected to uniaxial loading in order to determine the most stable and strong bi-layer conformation. It was found that AB stacked bilayer graphene was most stable and was reported to have the highest strength of all other bilayer conformations. For further bi-layer analysis, AB stacking was preferred. The analysis was further extended to study crack propagation in single and bilayer graphene. The study was completed by understanding the effect of fluids such as water confined in bilayer graphene on its overall mechanical strength. In the past decade, several applications have come to light ranging from sensors to biomedical devices that employ such constructed nano-structures. However, the question of the mechanical stability of such structures with different water content is rarely addressed. Herein, the effect of fluid confined in bilayer graphene on its mechanical property was detailed. The results show an increased strain limit in the graphene in the presence of water content and provide an interesting insight into the surface hydrophobicity of graphene.