Computational Investigation of Interacting Nanohole Defects for Carbon Nanotube Cross-Linking and Functionalization with Bismaleimide: Implications for Ultrastrong, Lightweight Nanocomposites

Aditya Kataria; Zhiyong Liang; Traian Dumitricǎ

doi:10.1021/acsanm.3c00832

Computational Investigation of Interacting Nanohole Defects for Carbon Nanotube Cross-Linking and Functionalization with Bismaleimide: Implications for Ultrastrong, Lightweight Nanocomposites

Aditya Kataria, Zhiyong Liang, Traian Dumitricǎ

Mechanical Engineering

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

3 Scopus citations

Abstract

Carbon nanotubes (CNTs) reinforced with bismaleimide (BMI) are promising extreme materials for space exploration. Irradiation is a potential method to improve their mechanical properties, but the atomic-level details of how radiation affects CNTs are not well understood. Using density functional theory based tight-binding, we investigate interacting nanohole defects in bilayer graphene as model systems for radiation-treated, flattened CNTs. The covalent cross-linking improves the load transfer between the graphitic layers. While the nanoholes reduce the in-plane mechanical properties, they provide favorable sites for the cycloaddition reaction of BMI monomers. Our catalog of interacting nanohole defects can be used to inform mesoscopic models of irradiated CNTs.

Original language	English (US)
Pages (from-to)	6474-6479
Number of pages	6
Journal	ACS Applied Nano Materials
Volume	6
Issue number	8
DOIs	https://doi.org/10.1021/acsanm.3c00832
State	Published - Apr 28 2023

Bibliographical note

Funding Information:
We acknowledge useful discussions with Kristopher Wise, Jin Gyu Park, Gregory Odegard, and Emilie Siochi. This work was supported by the Institute for Ultra-Strong Composites by Computational Design NASA NNX17AJ32G. Computational resources were provided by the Minnesota Supercomputing Institute.

Publisher Copyright:
© 2023 American Chemical Society.

Keywords

chemical functionalization
graphite
irradiation
mechanical properties
nanocomposites
polymers

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10.1021/acsanm.3c00832

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Computational Investigation of Interacting Nanohole Defects for Carbon Nanotube Cross-Linking and Functionalization with Bismaleimide: Implications for Ultrastrong, Lightweight Nanocomposites. / Kataria, Aditya; Liang, Zhiyong; Dumitricǎ, Traian.
In: ACS Applied Nano Materials, Vol. 6, No. 8, 28.04.2023, p. 6474-6479.

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

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abstract = "Carbon nanotubes (CNTs) reinforced with bismaleimide (BMI) are promising extreme materials for space exploration. Irradiation is a potential method to improve their mechanical properties, but the atomic-level details of how radiation affects CNTs are not well understood. Using density functional theory based tight-binding, we investigate interacting nanohole defects in bilayer graphene as model systems for radiation-treated, flattened CNTs. The covalent cross-linking improves the load transfer between the graphitic layers. While the nanoholes reduce the in-plane mechanical properties, they provide favorable sites for the cycloaddition reaction of BMI monomers. Our catalog of interacting nanohole defects can be used to inform mesoscopic models of irradiated CNTs.",

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author = "Aditya Kataria and Zhiyong Liang and Traian Dumitricǎ",

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AU - Dumitricǎ, Traian

N1 - Funding Information: We acknowledge useful discussions with Kristopher Wise, Jin Gyu Park, Gregory Odegard, and Emilie Siochi. This work was supported by the Institute for Ultra-Strong Composites by Computational Design NASA NNX17AJ32G. Computational resources were provided by the Minnesota Supercomputing Institute. Publisher Copyright: © 2023 American Chemical Society.

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AB - Carbon nanotubes (CNTs) reinforced with bismaleimide (BMI) are promising extreme materials for space exploration. Irradiation is a potential method to improve their mechanical properties, but the atomic-level details of how radiation affects CNTs are not well understood. Using density functional theory based tight-binding, we investigate interacting nanohole defects in bilayer graphene as model systems for radiation-treated, flattened CNTs. The covalent cross-linking improves the load transfer between the graphitic layers. While the nanoholes reduce the in-plane mechanical properties, they provide favorable sites for the cycloaddition reaction of BMI monomers. Our catalog of interacting nanohole defects can be used to inform mesoscopic models of irradiated CNTs.

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Computational Investigation of Interacting Nanohole Defects for Carbon Nanotube Cross-Linking and Functionalization with Bismaleimide: Implications for Ultrastrong, Lightweight Nanocomposites

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