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Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites

[Image: see text] Flattened carbon nanotubes (flCNTs) naturally form in many carbon nanotube-based materials and can exhibit mechanical properties similar to round carbon nanotubes but with tighter packing and alignment. To facilitate the design, fabrication, and testing of flCNT-based composites fo...

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Autores principales: Gaikwad, Prashik S., Kowalik, Margaret, Jensen, Benjamin D., van Duin, Adri, Odegard, Gregory M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9039962/
https://www.ncbi.nlm.nih.gov/pubmed/35492440
http://dx.doi.org/10.1021/acsanm.2c01280
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author Gaikwad, Prashik S.
Kowalik, Margaret
Jensen, Benjamin D.
van Duin, Adri
Odegard, Gregory M.
author_facet Gaikwad, Prashik S.
Kowalik, Margaret
Jensen, Benjamin D.
van Duin, Adri
Odegard, Gregory M.
author_sort Gaikwad, Prashik S.
collection PubMed
description [Image: see text] Flattened carbon nanotubes (flCNTs) naturally form in many carbon nanotube-based materials and can exhibit mechanical properties similar to round carbon nanotubes but with tighter packing and alignment. To facilitate the design, fabrication, and testing of flCNT-based composites for aerospace structures, computational modeling can be used to efficiently and accurately predict their performance as a function of processing parameters, such as reinforcement/matrix cross-linking. In this study, molecular dynamics modeling is used to predict the load transfer characteristics of the interface region between the flat region of flCNTs (i.e., bi-layer graphene) and amorphous carbon (AC) with various levels and locations of covalent bond cross-linking and AC mass density. The results of this study show that increasing the mass density of AC at the interface improves the load transfer capability of the interface. However, a much larger improvement is observed when cross-linking is added both to the flCNT–AC interface and between the flCNT sheets. With both types of cross-linking, substantial improvements in interfacial shear strength, transverse tension strength, and transverse tension toughness are predicted. The results of this study are important for optimizing the processing of flCNT/AC composites for demanding engineering applications.
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spelling pubmed-90399622022-04-26 Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites Gaikwad, Prashik S. Kowalik, Margaret Jensen, Benjamin D. van Duin, Adri Odegard, Gregory M. ACS Appl Nano Mater [Image: see text] Flattened carbon nanotubes (flCNTs) naturally form in many carbon nanotube-based materials and can exhibit mechanical properties similar to round carbon nanotubes but with tighter packing and alignment. To facilitate the design, fabrication, and testing of flCNT-based composites for aerospace structures, computational modeling can be used to efficiently and accurately predict their performance as a function of processing parameters, such as reinforcement/matrix cross-linking. In this study, molecular dynamics modeling is used to predict the load transfer characteristics of the interface region between the flat region of flCNTs (i.e., bi-layer graphene) and amorphous carbon (AC) with various levels and locations of covalent bond cross-linking and AC mass density. The results of this study show that increasing the mass density of AC at the interface improves the load transfer capability of the interface. However, a much larger improvement is observed when cross-linking is added both to the flCNT–AC interface and between the flCNT sheets. With both types of cross-linking, substantial improvements in interfacial shear strength, transverse tension strength, and transverse tension toughness are predicted. The results of this study are important for optimizing the processing of flCNT/AC composites for demanding engineering applications. American Chemical Society 2022-04-13 2022-04-22 /pmc/articles/PMC9039962/ /pubmed/35492440 http://dx.doi.org/10.1021/acsanm.2c01280 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Gaikwad, Prashik S.
Kowalik, Margaret
Jensen, Benjamin D.
van Duin, Adri
Odegard, Gregory M.
Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
title Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
title_full Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
title_fullStr Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
title_full_unstemmed Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
title_short Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
title_sort molecular dynamics modeling of interfacial interactions between flattened carbon nanotubes and amorphous carbon: implications for ultra-lightweight composites
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9039962/
https://www.ncbi.nlm.nih.gov/pubmed/35492440
http://dx.doi.org/10.1021/acsanm.2c01280
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