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Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites
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Gołębiowski, Jacek R., Kermode, James R., Mostofi, Arash A. and Haynes, Peter D. (2018) Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites. The Journal of Chemical Physics, 149 (22). 224102. doi:10.1063/1.5035508 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.5035508
Abstract
Computational investigation of interfacial failure in composite materials is challenging because it is inherently multi-scale: the bond-breaking processes that occur at the covalently bonded interface and initiate failure involve quantum mechanical phenomena, yet the mechanisms by which external stresses are transferred through the matrix occur on length and time scales far in excess of anything that can be simulated quantum mechanically. In this work, we demonstrate and validate an adaptive quantum mechanics (QM)/molecular mechanics simulation method that can be used to address these issues and apply it to study critical failure at a covalently bonded carbon nanotube (CNT)-polymer interface. In this hybrid approach, the majority of the system is simulated with a classical forcefield, while areas of particular interest are identified on-the-fly and atomic forces in those regions are updated based on QM calculations. We demonstrate that the hybrid method results are in excellent agreement with fully QM benchmark simulations and offers qualitative insights missing from classical simulations. We use the hybrid approach to show how the chemical structure at the CNT-polymer interface determines its strength, and we propose candidate chemistries to guide further experimental work in this area.
| Item Type: | Journal Article | ||||||||||||
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| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) | ||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||||
| Library of Congress Subject Headings (LCSH): | Carbon nanotubes, Polymeric composites | ||||||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | ||||||||||||
| Publisher: | American Institute of Physics | ||||||||||||
| ISSN: | 0021-9606 | ||||||||||||
| Official Date: | 11 December 2018 | ||||||||||||
| Dates: |
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| Volume: | 149 | ||||||||||||
| Number: | 22 | ||||||||||||
| Article Number: | 224102 | ||||||||||||
| DOI: | 10.1063/1.5035508 | ||||||||||||
| Status: | Peer Reviewed | ||||||||||||
| Publication Status: | Published | ||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
| Date of first compliant deposit: | 13 December 2018 | ||||||||||||
| Date of first compliant Open Access: | 13 December 2018 | ||||||||||||
| RIOXX Funder/Project Grant: |
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