A multiscale damage initiation model for CNT-enhanced epoxy polymers

Nithya Subramanian, Bonsung Koo, Ashwin Rai, Aditi Chattopadhyay

Research output: Contribution to conferencePaper

4 Citations (Scopus)

Abstract

A multiscale methodology that accurately simulates the inelastic behavior of epoxy polymers initiating at the molecular level due to bond elongation and subsequent bond dissociation is presented in this paper. The system investigated in this study comprises a combination of crystalline carbon nanotubes (CNTs) dispersed in amorphous epoxy polymer molecules. Molecular dynamics (MD) simulations are performed with an appropriate bond order based force field to capture deformation-induced bond dissociation between atoms within the simulation volume. In order to overcome the influence of thermal vibrations of bonds on bond dissociation energy (BDE), a quasi-continuum (QC) approach, excluding the effects of temperature, is explored. Results indicate that a QC approach can simulate bond breakage leading to brittle behavior in amorphous epoxy polymer. The novel combination of MD deformation tests with high strain rates at near-zero temperatures, however, is seen to provide a more computationally efficient alternative for the study of bond dissociation phenomenon in amorphous epoxy polymer. The corresponding BDE extracted from the simulation volume is used as input to the continuum damage mechanics (CDM) model to study matrix failure at the microscale. The material parameters for the CDM model are directly obtained from physics-based atomistic simulations, thus, significantly reducing the propagation of errors in the multiscale framework.

Original languageEnglish (US)
StatePublished - Jan 1 2015
Event20th International Conference on Composite Materials, ICCM 2015 - Copenhagen, Denmark
Duration: Jul 19 2015Jul 24 2015

Other

Other20th International Conference on Composite Materials, ICCM 2015
CountryDenmark
CityCopenhagen
Period7/19/157/24/15

Fingerprint

Carbon Nanotubes
Carbon nanotubes
Polymers
Continuum damage mechanics
Molecular dynamics
Strain rate
Elongation
Physics
Crystalline materials
Atoms
Temperature
Molecules
Computer simulation

Keywords

  • Damage
  • Multiphysics
  • Multiscale model
  • Nanopolymer

ASJC Scopus subject areas

  • Engineering(all)
  • Ceramics and Composites

Cite this

Subramanian, N., Koo, B., Rai, A., & Chattopadhyay, A. (2015). A multiscale damage initiation model for CNT-enhanced epoxy polymers. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.

A multiscale damage initiation model for CNT-enhanced epoxy polymers. / Subramanian, Nithya; Koo, Bonsung; Rai, Ashwin; Chattopadhyay, Aditi.

2015. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.

Research output: Contribution to conferencePaper

Subramanian, N, Koo, B, Rai, A & Chattopadhyay, A 2015, 'A multiscale damage initiation model for CNT-enhanced epoxy polymers' Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark, 7/19/15 - 7/24/15, .
Subramanian N, Koo B, Rai A, Chattopadhyay A. A multiscale damage initiation model for CNT-enhanced epoxy polymers. 2015. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.
Subramanian, Nithya ; Koo, Bonsung ; Rai, Ashwin ; Chattopadhyay, Aditi. / A multiscale damage initiation model for CNT-enhanced epoxy polymers. Paper presented at 20th International Conference on Composite Materials, ICCM 2015, Copenhagen, Denmark.
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