Atomistic investigation of load transfer between DWNT bundles "crosslinked" by PMMA oligomers

Mohammad Naraghi; Graham H. Bratzel; Tobin Filleter; Zhi An; Xiaoding Wei; Sonbinh T. Nguyen; Markus J. Buehler; Horacio D. Espinosa

doi:10.1002/adfm.201201358

Atomistic investigation of load transfer between DWNT bundles "crosslinked" by PMMA oligomers

Mohammad Naraghi, Graham H. Bratzel, Tobin Filleter, Zhi An, Xiaoding Wei, Sonbinh T. Nguyen, Markus J. Buehler^*, Horacio D. Espinosa

^*Corresponding author for this work

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

43 Scopus citations

Abstract

The production of carbon nanotube (CNT) yarns possessing high strength and toughness remains a major challenge due to the intrinsically weak interactions between "bare" CNTs. To this end, nanomechanical shear experiments between functionalized bundles of CNTs are combined with multiscale simulations to reveal the mechanistic and quantitative role of nanotube surface functionalization on CNT-CNT interactions. Notably, the in situ chemical vapor deposition (CVD) functionalization of CNT bundles by poly(methyl methacrylate) (PMMA)-like oligomers is found to enhance the shear strength of bundle junctions by about an order of magnitude compared with "bare" van der Waals interactions between pristine CNTs. Through multiscale simulations, the enhancement of the shear strength can be attributed to an interlocking mechanism of polymer chains in the bundles, dominated by van der Waals interactions, and stretching and alignment of chains during shearing. Unlike covalent bonds, such synergistic weak interactions can re-form upon failure, resulting in strong, yet robust fibers. This work establishes the significance of engineered weak interactions with appropriate structural distribution to design CNT yarns with high strength and toughness, similar to the design paradigm found in many biological materials.

Original language	English (US)
Pages (from-to)	1883-1892
Number of pages	10
Journal	Advanced Functional Materials
Volume	23
Issue number	15
DOIs	https://doi.org/10.1002/adfm.201201358
State	Published - Apr 19 2013

Keywords

carbon nanotubes
composites
functionalization
polymers

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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10.1002/adfm.201201358

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title = "Atomistic investigation of load transfer between DWNT bundles {"}crosslinked{"} by PMMA oligomers",

abstract = "The production of carbon nanotube (CNT) yarns possessing high strength and toughness remains a major challenge due to the intrinsically weak interactions between {"}bare{"} CNTs. To this end, nanomechanical shear experiments between functionalized bundles of CNTs are combined with multiscale simulations to reveal the mechanistic and quantitative role of nanotube surface functionalization on CNT-CNT interactions. Notably, the in situ chemical vapor deposition (CVD) functionalization of CNT bundles by poly(methyl methacrylate) (PMMA)-like oligomers is found to enhance the shear strength of bundle junctions by about an order of magnitude compared with {"}bare{"} van der Waals interactions between pristine CNTs. Through multiscale simulations, the enhancement of the shear strength can be attributed to an interlocking mechanism of polymer chains in the bundles, dominated by van der Waals interactions, and stretching and alignment of chains during shearing. Unlike covalent bonds, such synergistic weak interactions can re-form upon failure, resulting in strong, yet robust fibers. This work establishes the significance of engineered weak interactions with appropriate structural distribution to design CNT yarns with high strength and toughness, similar to the design paradigm found in many biological materials.",

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author = "Mohammad Naraghi and Bratzel, {Graham H.} and Tobin Filleter and Zhi An and Xiaoding Wei and Nguyen, {Sonbinh T.} and Buehler, {Markus J.} and Espinosa, {Horacio D.}",

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AU - Wei, Xiaoding

AU - Nguyen, Sonbinh T.

AU - Buehler, Markus J.

AU - Espinosa, Horacio D.

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Y1 - 2013/4/19

N2 - The production of carbon nanotube (CNT) yarns possessing high strength and toughness remains a major challenge due to the intrinsically weak interactions between "bare" CNTs. To this end, nanomechanical shear experiments between functionalized bundles of CNTs are combined with multiscale simulations to reveal the mechanistic and quantitative role of nanotube surface functionalization on CNT-CNT interactions. Notably, the in situ chemical vapor deposition (CVD) functionalization of CNT bundles by poly(methyl methacrylate) (PMMA)-like oligomers is found to enhance the shear strength of bundle junctions by about an order of magnitude compared with "bare" van der Waals interactions between pristine CNTs. Through multiscale simulations, the enhancement of the shear strength can be attributed to an interlocking mechanism of polymer chains in the bundles, dominated by van der Waals interactions, and stretching and alignment of chains during shearing. Unlike covalent bonds, such synergistic weak interactions can re-form upon failure, resulting in strong, yet robust fibers. This work establishes the significance of engineered weak interactions with appropriate structural distribution to design CNT yarns with high strength and toughness, similar to the design paradigm found in many biological materials.

AB - The production of carbon nanotube (CNT) yarns possessing high strength and toughness remains a major challenge due to the intrinsically weak interactions between "bare" CNTs. To this end, nanomechanical shear experiments between functionalized bundles of CNTs are combined with multiscale simulations to reveal the mechanistic and quantitative role of nanotube surface functionalization on CNT-CNT interactions. Notably, the in situ chemical vapor deposition (CVD) functionalization of CNT bundles by poly(methyl methacrylate) (PMMA)-like oligomers is found to enhance the shear strength of bundle junctions by about an order of magnitude compared with "bare" van der Waals interactions between pristine CNTs. Through multiscale simulations, the enhancement of the shear strength can be attributed to an interlocking mechanism of polymer chains in the bundles, dominated by van der Waals interactions, and stretching and alignment of chains during shearing. Unlike covalent bonds, such synergistic weak interactions can re-form upon failure, resulting in strong, yet robust fibers. This work establishes the significance of engineered weak interactions with appropriate structural distribution to design CNT yarns with high strength and toughness, similar to the design paradigm found in many biological materials.

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Atomistic investigation of load transfer between DWNT bundles "crosslinked" by PMMA oligomers

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