Multiscale modeling of functionalized interface effects on the effective elastic material properties of CNT-polyethylene nanocomposites

Y. Li, G. D. Seidel

Research output: Contribution to journalArticlepeer-review


The effects of functionalization of the interface between carbon nanotubes (CNTs) and the polymer matrix on the macroscale elastic mechanical material properties have been investigated using a multiscale model. Molecular dynamic (MD) simulations are used to investigate the influence of functionalization on the nanoscale load transfer ability of the interface between the CNT and the polymer matrix material in CNT-polyethylene (PE) nanocomposites. Graphene-polymer interface models with variable numbers of functional groups grafted between the graphene sheet and the polymer chains are adopted to represent the interface between the CNTs and the polymer matrix. Normal mode and sliding mode separations are performed using MD simulations in order to characterize the load transfer of the functionalized graphene-polymer interface in terms of force-separation responses. The influence of the functionalization density on the load transfer at the interface is studied parametrically. Two force field potentials, the consistent valence force field (CVFF) and adaptive intermolecular reactive empirical bond order (AIREBO) potential, are used to simulate the interactions between the atoms in the polymer matrix and the functional groups. An energy based bond breaking criteria is introduced into the CVFF potential such that both potentials allow for bond breaking. Comparison of the two potentials is conducted by comparing the MD simulation results where it is found that two potentials give different force-separation responses, but that in both cases, there is significant increase in load transfer capability and toughness of the interface with increasing degree of functionalization of the interface. With cohesive zone laws derived from MD results, a finite element implementation of the cohesive zone models is used to calculate the effective elastic mechanical properties of the CNT-PE nanocomposites in order to study the influence of functionalization at the nanoscale on their macroscale mechanical performance.

Original languageEnglish (US)
Pages (from-to)216-234
Number of pages19
JournalComputational Materials Science
StatePublished - Jul 28 2015
Externally publishedYes


  • Carbon nanotube nanocomposites
  • Cohesive zone model
  • Finite element analysis
  • Functionalization
  • Interface
  • Molecular dynamic simulation

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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