Molecular dynamics simulations for the analysis of nanoengineered fuzzy fiber composites

Nithya Subramanian, Aditi Chattopadhyay

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

2 Scopus citations


This paper presents the implementation of an atomistic computational framework to investigate a fuzzy fiber nanocomposite architecture. A polymeric functional coating for the carbon fiber surface, which also serves as a substrate for the CNT growth, is explicitly modeled. Additionally, the carbon fiber surface is modeled through irregularly stacked graphene layers with voids. Radially grown CNTs and epoxy resin and hardener molecules are also included at the nanocomposite interface. The epoxy curing simulation is carried out first, followed by virtual deformation of the simulation volume. The tensile and transverse moduli of the fuzzy fiber nanocomposite interface is computed from the virtual deformation simulations. Results indicate that the out-of-plane interface modulus is significantly improved, compared to the traditional fiber/matrix interface by the addition of the polymer coating and radially-grown CNTs. The in-plane transvers modulus also shows improvement and the atomistic modeling framework is able to capture the physical mechanisms that lead to improvement/degradation of material properties.

Original languageEnglish (US)
Title of host publicationAIAA/AHS Adaptive Structures
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
ISBN (Print)9781624105319
StatePublished - 2018
Externally publishedYes
EventAIAA/AHS Adaptive Structures Conference, 2018 - Kissimmee, United States
Duration: Jan 8 2018Jan 12 2018

Publication series

NameAIAA/AHS Adaptive Structures Conference, 2018


ConferenceAIAA/AHS Adaptive Structures Conference, 2018
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Building and Construction
  • Mechanical Engineering
  • Electrical and Electronic Engineering
  • Civil and Structural Engineering
  • Mechanics of Materials


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