Multiscale modeling of carbon nanotube-reinforced polymer with coarse-grain molecular dynamics informed morphology

Karthik Rajan Venkatesan, Bonsung Koo, Khaled H. Khafagy, Aditi Chattopadhyay

Research output: Contribution to journalReview articlepeer-review

8 Scopus citations


This article presents a molecular dynamics (MD)-aided multiscale modeling framework that accounts for the nanoscale deformation kinetics and morphological irregularities in polymer with randomly-dispersed carbon nanotubes (CNTs). First, a novel coarse-grain MD approach is developed to generate large-size simulation domains comprising realistic aspect ratio CNTs and crosslinked molecular network of the bulk thermoset polymer. The coarse-grain approach can simulate the CNT dispersion state and cluster formation resulting from molecular-level interactions during the polymer curing process, several orders of magnitude faster than traditional all-atom MD approaches. Next, CNTs are approximated as equivalent solid fibers at the continuum level, and their cluster morphology is geometrically reconstructed using the information obtained from coarse-grain simulations. The reconstructed CNTs are embedded within a host polymer finite element simulation domain for multiscale homogenization. The polymer is modeled using a recently developed damage model that accounts for bond breakage information obtained from all-atom simulations. Standardized test specimens are also fabricated and characterized to support model calibration and hypotheses. The model predictions for effective properties correlated well with in-house and literature test results for different CNT weight fractions. The model also revealed critical mechanisms attributed to improved mechanical properties with increasing CNT aspect ratios.

Original languageEnglish (US)
Article number109412
JournalComposites Science and Technology
StatePublished - May 26 2022


  • Coarse grain
  • Molecular dynamics
  • Multiscale modeling
  • Nanocomposite
  • Nonlinear finite elements

ASJC Scopus subject areas

  • Ceramics and Composites
  • General Engineering


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