Characterization of three-constituent interface in CNT-embedded nanocomposites

Nithya Subramanian, Ashwin Rai, Aditi Chattopadhyay

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


An atomistic methodology to simulate the constituent interphases in carbon fiber reinforced CNT/epoxy nanocomposites is presented in this paper. Two critical interphase regions are considered in the study: CNT/polymer interphase and the fiber/matrix interphase. The elastic and inelastic responses of the interphases are investigated through molecular dynamic (MD) simulations with appropriate force fields, and integrated with an atomistically informed multiscale modeling framework. The elastic behavior is studied at the molecular level using harmonic force fields whereas bond elongation and subsequent bond dissociation in epoxy polymer chains, and the fiber/matrix interphase are investigated using a bond order based force field. An MD simulation approach adopted from the concept of quasi-continuum (QC) is employed to calculate the bond dissociation energy during virtual deformation tests. The variation of bond dissociation energy density during the deformation tests is integrated into a continuum damage mechanics model to characterize microscale damage in the epoxy matrix. Furthermore, the atomistic forcedisplacement behavior is also extracted to formulate a tractionseparation law for the microscale cohesive zone models for the fiber/matrix interface.

Original languageEnglish (US)
Title of host publicationMechanics of Solids, Structures and Fluids; NDE, Diagnosis, and Prognosis
PublisherAmerican Society of Mechanical Engineers (ASME)
ISBN (Electronic)9780791850633
StatePublished - 2016
EventASME 2016 International Mechanical Engineering Congress and Exposition, IMECE 2016 - Phoenix, United States
Duration: Nov 11 2016Nov 17 2016

Publication series

NameASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)


OtherASME 2016 International Mechanical Engineering Congress and Exposition, IMECE 2016
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Mechanical Engineering


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