Multiscale molecular dynamics-FE modeling of polymeric nanocomposites reinforced with carbon nanotubes and graphene

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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Multiscale molecular dynamics-FE modeling of polymeric nanocomposites reinforced with carbon nanotubes and graphene. / Doagou-Rad, S.; Jensen, J. S.; Islam, A.; Mishnaevsky Jr., Leon.

In: Composite Structures, Vol. 217, 2019, p. 27-36 .

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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@article{708e9a7a9d3445c5a42fadd70052391a,
title = "Multiscale molecular dynamics-FE modeling of polymeric nanocomposites reinforced with carbon nanotubes and graphene",
abstract = "A multiscale model to investigate the influence of content and morphology on the elastic properties of composites reinforced with carbonic nanofillers is developed. The modeling consists of two consecutive steps of initial molecular dynamics followed by finite element or micro mechanical modeling. The stiffness matrices of Carbon NanoTubes and Graphene NanoPlatelets are fully characterized through molecular dynamics simulations. The results show that exceeding a certain diameter or number of layers, nearly constant values can be considered for the stiffness parameters of nanofillers. Subsequently, realistic morphology based microstructures inspired from conducted electron microscopy studies on the produced composites are analyzed using the finite element method. The results show that simultaneous application of accurate nanofiller properties and realistic composite morphologies can capture the experimental values effectively. In fact, both simulations and experiments show that a fully curved random configuration of the carbon nanotubes leads to decreased rates of enhancement for higher filler content, which proves that the reduction of enhancement rate is not just a collateral influence of agglomerations in the nanocomposite structures. Comparison of computational and Mori-Tanaka modeling with experimental results has also revealed their potential and limitation in predicting the nano and hybrid composites behaviors.",
keywords = "Polymer-matrix composites, Finite element analysis, Molecular dynamics, Micro-mechanics, Mechanical testing",
author = "S. Doagou-Rad and Jensen, {J. S.} and A. Islam and {Mishnaevsky Jr.}, Leon",
year = "2019",
doi = "10.1016/j.compstruct.2019.03.017",
language = "English",
volume = "217",
pages = "27--36",
journal = "Composite Structures",
issn = "0263-8223",
publisher = "Elsevier Ltd",

}

RIS

TY - JOUR

T1 - Multiscale molecular dynamics-FE modeling of polymeric nanocomposites reinforced with carbon nanotubes and graphene

AU - Doagou-Rad, S.

AU - Jensen, J. S.

AU - Islam, A.

AU - Mishnaevsky Jr., Leon

PY - 2019

Y1 - 2019

N2 - A multiscale model to investigate the influence of content and morphology on the elastic properties of composites reinforced with carbonic nanofillers is developed. The modeling consists of two consecutive steps of initial molecular dynamics followed by finite element or micro mechanical modeling. The stiffness matrices of Carbon NanoTubes and Graphene NanoPlatelets are fully characterized through molecular dynamics simulations. The results show that exceeding a certain diameter or number of layers, nearly constant values can be considered for the stiffness parameters of nanofillers. Subsequently, realistic morphology based microstructures inspired from conducted electron microscopy studies on the produced composites are analyzed using the finite element method. The results show that simultaneous application of accurate nanofiller properties and realistic composite morphologies can capture the experimental values effectively. In fact, both simulations and experiments show that a fully curved random configuration of the carbon nanotubes leads to decreased rates of enhancement for higher filler content, which proves that the reduction of enhancement rate is not just a collateral influence of agglomerations in the nanocomposite structures. Comparison of computational and Mori-Tanaka modeling with experimental results has also revealed their potential and limitation in predicting the nano and hybrid composites behaviors.

AB - A multiscale model to investigate the influence of content and morphology on the elastic properties of composites reinforced with carbonic nanofillers is developed. The modeling consists of two consecutive steps of initial molecular dynamics followed by finite element or micro mechanical modeling. The stiffness matrices of Carbon NanoTubes and Graphene NanoPlatelets are fully characterized through molecular dynamics simulations. The results show that exceeding a certain diameter or number of layers, nearly constant values can be considered for the stiffness parameters of nanofillers. Subsequently, realistic morphology based microstructures inspired from conducted electron microscopy studies on the produced composites are analyzed using the finite element method. The results show that simultaneous application of accurate nanofiller properties and realistic composite morphologies can capture the experimental values effectively. In fact, both simulations and experiments show that a fully curved random configuration of the carbon nanotubes leads to decreased rates of enhancement for higher filler content, which proves that the reduction of enhancement rate is not just a collateral influence of agglomerations in the nanocomposite structures. Comparison of computational and Mori-Tanaka modeling with experimental results has also revealed their potential and limitation in predicting the nano and hybrid composites behaviors.

KW - Polymer-matrix composites

KW - Finite element analysis

KW - Molecular dynamics

KW - Micro-mechanics

KW - Mechanical testing

U2 - 10.1016/j.compstruct.2019.03.017

DO - 10.1016/j.compstruct.2019.03.017

M3 - Journal article

VL - 217

SP - 27

EP - 36

JO - Composite Structures

JF - Composite Structures

SN - 0263-8223

ER -