Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study

Sagar Umesh Patil, Matthew S. Radue, William A. Pisani, Prathamesh Deshpande, Hao Xu, Hashim Al Mahmud, Traian Dumitrică, Gregory M. Odegard

Research output: Contribution to journalArticlepeer-review

Abstract

New fabrication methods for carbon nanotube (CNT) networks have been reported, producing self-assembled stacks of flattened CNTs (flCNTs), which could potentially be infiltrated with polymers for enhanced load transfer. In this work, Molecular Dynamics simulation is used to model flCNT/polyimide nano-composites to characterize the interfacial characteristics. Two polyimides, fluorinated and non-fluorinated, are simulated and compared on the basis of interfacial interaction energy, friction force, and transverse strength. The results indicate that the fluorinated polyimide exhibits a lower interaction energy, higher frictional force, and higher peak strength in transverse tension relative to the non-fluorinated polyimide, which is likely due to the steric hindrance and interlocking of the fluorine atoms. The presence of polyimide significantly enhances the interfacial friction over bare incommensurate flCNTs. This study is intended to drive the design of new light-weight, high-strength materials involving flCNTs for aerospace structural applications.

Original languageEnglish (US)
Article number109970
JournalComputational Materials Science
Volume185
DOIs
StatePublished - Dec 2020

Bibliographical note

Funding Information:
This research was supported by the NASA Space Technology Research Institute (STRI) for Ultra-Strong Composites by Computational Design (US-COMP), grant NNX17AJ32G. The authors would also like to thank Huntsman Corporation for their permission to model the Matrimid 5218 resin. SUPERIOR, a high-performance computing cluster at Michigan Technological University, was used in obtaining the MD simulation results presented in this publication.

Funding Information:
This research was supported by the NASA Space Technology Research Institute (STRI) for Ultra-Strong Composites by Computational Design (US-COMP), grant NNX17AJ32G . The authors would also like to thank Huntsman Corporation for their permission to model the Matrimid 5218 resin. SUPERIOR, a high-performance computing cluster at Michigan Technological University, was used in obtaining the MD simulation results presented in this publication.

Keywords

  • Adhesion
  • Computational chemistry
  • Interface
  • Interphase

Fingerprint Dive into the research topics of 'Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study'. Together they form a unique fingerprint.

Cite this