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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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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. |
format | Online Article Text |
id | pubmed-9039962 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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