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

doi:10.1016/j.commatsci.2020.109970

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

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

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 language	English (US)
Article number	109970
Journal	Computational Materials Science
Volume	185
DOIs	https://doi.org/10.1016/j.commatsci.2020.109970
State	Published - 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.

Publisher Copyright:
© 2020 Elsevier B.V.

Keywords

Adhesion
Computational chemistry
Interface
Interphase

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title = "Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study",

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.",

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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. Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

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AU - Patil, Sagar Umesh

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AU - Deshpande, Prathamesh

AU - Xu, Hao

AU - Al Mahmud, Hashim

AU - Dumitrică, Traian

AU - Odegard, Gregory M.

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

Abstract

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Keywords

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