Molecular mechanics methods for individual carbon nanotubes and nanotube assemblies

Oliver Eberhardt; Thomas Wallmersperger

doi:10.1117/12.2084209

1 April 2015 Molecular mechanics methods for individual carbon nanotubes and nanotube assemblies

Oliver Eberhardt, Thomas Wallmersperger

Proceedings Volume 9432, Behavior and Mechanics of Multifunctional Materials and Composites 2015; 94320G (2015) https://doi.org/10.1117/12.2084209
Event: SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring, 2015, San Diego, California, United States

Abstract

Since many years, carbon nanotubes (CNTs) have been considered for a wide range of applications due to their outstanding mechanical properties. CNTs are tubular structures, showing a graphene like hexagonal lattice. Our interest in the calculation of the mechanical properties is motivated by several applications which demand the knowledge of the material behavior. One application in which the knowledge of the material behavior is vital is the CNT based fiber. Due to the excellent stiffness and strength of the individual CNTs, these fibers are expected to be a promising successor for state of the art carbon fibers. However, the mechanical properties of the fibers fall back behind the properties of individual CNTs. It is assumed that this gap in the properties is a result of the van-der-Waals interactions of the individual CNTs within the fiber. In order to understand the mechanical behavior of the fibers we apply a molecular mechanics approach.

The mechanical properties of the individual CNTs are investigated by using a modified structural molecular mechanics approach. This is done by calculating the properties of a truss-beam element framework representing the CNT with the help of a chemical force field.

Furthermore, we also investigate the interactions of CNTs arranged in basic CNT assemblies, mimicking the ones in a simple CNT fiber. We consider the van-der-Waals interactions in the structure and calculate the potential surface of the CNT assemblies.

Citation Download Citation

Oliver Eberhardt and Thomas Wallmersperger "Molecular mechanics methods for individual carbon nanotubes and nanotube assemblies", Proc. SPIE 9432, Behavior and Mechanics of Multifunctional Materials and Composites 2015, 94320G (1 April 2015); https://doi.org/10.1117/12.2084209

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available