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

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 proceeding › Conference contribution

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 language	English (US)
Title of host publication	56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference
Publisher	American Institute of Aeronautics and Astronautics Inc.
ISBN (Print)	9781624103421
State	Published - 2015
Event	56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 2015 - Kissimmee, United States Duration: Jan 5 2015 → Jan 9 2015

Other

Other	56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 2015
Country/Territory	United States
City	Kissimmee
Period	1/5/15 → 1/9/15

ASJC Scopus subject areas

Civil and Structural Engineering
Architecture
Mechanics of Materials
Building and Construction

Cite this

A multiscale model coupling molecular dynamics simulations and micromechanics to study the behavior of CNT-enhanced nanocomposites. / Subramanian, Nithya; Rai, Ashwin; Datta, Siddhant et al.
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 proceeding › Conference 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.

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

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.",

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AU - Subramanian, Nithya

AU - Rai, Ashwin

AU - Datta, Siddhant

AU - Koo, Bonsung

AU - Chattopadhyay, Aditi

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

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BT - 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference

PB - American Institute of Aeronautics and Astronautics Inc.

T2 - 56th AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 2015

Y2 - 5 January 2015 through 9 January 2015

ER -

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

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