Computational analysis of thermal degradation of carbon nanotube reinforced nano-engineered composites

Bonsung Koo, Jake Schichtel, Karthik Rajan Venkatesan, Aditi Chattopadhyay

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

This paper presents an atomistically informed approach to investigate the effects of temperature on material responses of carbon nanotube (CNT) reinforced nanocomposites. The molecular model of radially grown CNT reinforced polymer composites, also known as fuzzy fiber nanocomposites, has been developed by explicitly modeling the CNT, graphene-based carbon fiber and epoxy-based polymer matrix. A polymeric functional coating for the carbon fiber surface, which serves as a substrate for the CNT growth, is also explicitly modeled. Virtual deformation tests on the molecular model are performed to investigate the variation of mechanical properties at different temperature. The bond dissociation energy (BDE) obtained from the simulations can be directly interpreted as mechanical degradation due to covalent bond breakage. The results show accelerated bond breakage at high temperature. Mechanical instability is observed beyond a specific temperature, which can be correlated with the glass transition temperature of the system. This physics-based understanding of the effects of temperature on critical mechanical properties will be highly valuable for the design optimization of CNT reinforced nano-engineered composites.

Original languageEnglish (US)
Title of host publicationProceedings of the American Society for Composites - 34th Technical Conference, ASC 2019
EditorsKyriaki Kalaitzidou
PublisherDEStech Publications
ISBN (Electronic)9781605956022
DOIs
StatePublished - 2019
Event34th Technical Conference of the American Society for Composites, ASC 2019 - Atlanta, United States
Duration: Sep 23 2019Sep 25 2019

Publication series

NameProceedings of the American Society for Composites - 34th Technical Conference, ASC 2019

Conference

Conference34th Technical Conference of the American Society for Composites, ASC 2019
CountryUnited States
CityAtlanta
Period9/23/199/25/19

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Mechanics of Materials
  • Metals and Alloys

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  • Cite this

    Koo, B., Schichtel, J., Venkatesan, K. R., & Chattopadhyay, A. (2019). Computational analysis of thermal degradation of carbon nanotube reinforced nano-engineered composites. In K. Kalaitzidou (Ed.), Proceedings of the American Society for Composites - 34th Technical Conference, ASC 2019 (Proceedings of the American Society for Composites - 34th Technical Conference, ASC 2019). DEStech Publications. https://doi.org/10.12783/asc34/31348