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Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites
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Gołębiowski, Jacek R., Kermode, James R., Haynes, Peter D. and Mostofi, Arash A. (2020) Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites. Physical chemistry chemical physics : PCCP, 22 (21). pp. 12007-12014. doi:10.1039/d0cp01841d ISSN 1463-9084.
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WRAP-Atomistic-QM-MM-simulations-strength-polymer-composites-Kermode-2020.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution. Download (2584Kb) | Preview |
Official URL: https://doi.org/10.1039/d0cp01841d
Abstract
We investigate the failure of carbon-nanotube/polymer composites by using a recently-developed hybrid quantum-mechanical/molecular-mechanical (QM/MM) approach to simulate nanotube pull-out from a cross-linked polyethene matrix. Our study focuses on the strength and failure modes of covalently-bonded nanotube-polymer interfaces based on amine, carbene and carboxyl functional groups and a [2+1] cycloaddition. We find that the choice of the functional group linking the polymer matrix to the nanotube determines the effective strength of the interface, which can be increased by up to 50% (up to the limit dictated by the strength of the polymer backbone itself) by choosing groups with higher interfacial binding energy. We rank the functional groups presented in this work based on the strength of the resulting interface and suggest broad guidelines for the rational design of nanotube functionalisation for nanotube-polymer composites.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QC Physics T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||
SWORD Depositor: | Library Publications Router | ||||||||||
Library of Congress Subject Headings (LCSH): | Carbon nanotubes , Polymeric composites, Quantum theory , Nanostructured materials, Carbon composites | ||||||||||
Journal or Publication Title: | Physical chemistry chemical physics : PCCP | ||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||
ISSN: | 1463-9084 | ||||||||||
Official Date: | 7 June 2020 | ||||||||||
Dates: |
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Volume: | 22 | ||||||||||
Number: | 21 | ||||||||||
Page Range: | pp. 12007-12014 | ||||||||||
DOI: | 10.1039/d0cp01841d | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Reuse Statement (publisher, data, author rights): | ** From PubMed via Jisc Publications Router | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||
Copyright Holders: | © the Owner Societies 2020 | ||||||||||
Date of first compliant deposit: | 2 June 2020 | ||||||||||
Date of first compliant Open Access: | 2 June 2020 | ||||||||||
RIOXX Funder/Project Grant: |
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