A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites

Nithya Subramanian, Ashwin Rai, Siddhant Datta, Bonsung Koo, Aditi Chattopadhyay

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

2 Citations (Scopus)

Abstract

A comprehensive, point-information-to-continuum-level analysis framework is presented in this paper to accurately characterize the behavior of CNT-enhanced composite materials. Molecular dynamics (MD) simulations are performed to study atomistic interactions of the CNT with the polymeric phase. The effect of cross-linking between the epoxy resin and the hardener on the mechanical properties of the polymer is investigated; furthermore, the effect of CNT weight fraction on the most likely polymer cross-linking degree is also studied through stochastic models. The stochastic distributions obtained from MD simulations provide a basis to simulate local variations in the matrix properties at the fiber-centered continuum model at the microscale. The interfaces at nanoscale (CNT and matrix) and microscale (fiber and CNT-dispersed matrix) are characterized by performing CNT pullout simulations, and a single fiber pullout simulation, respectively.

Original languageEnglish (US)
Title of host publication56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference
PublisherAmerican Institute of Aeronautics and Astronautics Inc.
ISBN (Print)9781624103421
StatePublished - 2015
Event56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 2015 - Kissimmee, United States
Duration: Jan 5 2015Jan 9 2015

Other

Other56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 2015
CountryUnited States
CityKissimmee
Period1/5/151/9/15

Fingerprint

Micromechanics
Molecular dynamics
Nanocomposites
Fibers
Computer simulation
Polymers
Stochastic models
Epoxy resins
Mechanical properties
Composite materials

ASJC Scopus subject areas

  • Civil and Structural Engineering
  • Architecture
  • Mechanics of Materials
  • Building and Construction

Cite this

Subramanian, N., Rai, A., Datta, S., Koo, B., & Chattopadhyay, A. (2015). A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites. In 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference American Institute of Aeronautics and Astronautics Inc..

A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites. / Subramanian, Nithya; Rai, Ashwin; Datta, Siddhant; Koo, Bonsung; Chattopadhyay, Aditi.

56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference. American Institute of Aeronautics and Astronautics Inc., 2015.

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

Subramanian, N, Rai, A, Datta, S, Koo, B & Chattopadhyay, A 2015, A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites. in 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference. American Institute of Aeronautics and Astronautics Inc., 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 2015, Kissimmee, United States, 1/5/15.
Subramanian N, Rai A, Datta S, Koo B, Chattopadhyay A. A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites. In 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference. American Institute of Aeronautics and Astronautics Inc. 2015
Subramanian, Nithya ; Rai, Ashwin ; Datta, Siddhant ; Koo, Bonsung ; Chattopadhyay, Aditi. / A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites. 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference. American Institute of Aeronautics and Astronautics Inc., 2015.
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