Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model

Behrouz Arash; Harold S. Park; Timon Rabczuk

doi:10.1016/j.compositesb.2015.05.038

Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model

Behrouz Arash, Harold S. Park, Timon Rabczuk

College of Engineering

Research output: Contribution to journal › Article › peer-review

70 Citations (Scopus)

Abstract

In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale.

Original language	English
Pages (from-to)	92-100
Number of pages	9
Journal	Composites Part B: Engineering
Volume	80
DOIs	https://doi.org/10.1016/j.compositesb.2015.05.038
Publication status	Published - 2015 Jun 10

Keywords

A. Polymer-matrix composites (PMCs)
B. Mechanical properties
C. Computational modelling

ASJC Scopus subject areas

Ceramics and Composites
Mechanics of Materials
Mechanical Engineering
Industrial and Manufacturing Engineering

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.compositesb.2015.05.038

Cite this

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title = "Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model",

abstract = "In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale.",

keywords = "A. Polymer-matrix composites (PMCs), B. Mechanical properties, C. Computational modelling",

author = "Behrouz Arash and Park, {Harold S.} and Timon Rabczuk",

note = "Funding Information: The authors thank the support of the European Research Council-Consolidator Grant (ERC-CoG) under grant “ Computational Modeling and Design of Lithium-ion Batteries (COMBAT)”. Publisher Copyright: {\textcopyright} 2015 Elsevier Ltd. All rights reserved.",

year = "2015",

month = jun,

day = "10",

doi = "10.1016/j.compositesb.2015.05.038",

language = "English",

volume = "80",

pages = "92--100",

journal = "Composites Part B: Engineering",

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T1 - Mechanical properties of carbon nanotube reinforced polymer nanocomposites

T2 - A coarse-grained model

AU - Arash, Behrouz

AU - Park, Harold S.

AU - Rabczuk, Timon

N1 - Funding Information: The authors thank the support of the European Research Council-Consolidator Grant (ERC-CoG) under grant “ Computational Modeling and Design of Lithium-ion Batteries (COMBAT)”. Publisher Copyright: © 2015 Elsevier Ltd. All rights reserved.

PY - 2015/6/10

Y1 - 2015/6/10

N2 - In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale.

AB - In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale.

KW - A. Polymer-matrix composites (PMCs)

KW - B. Mechanical properties

KW - C. Computational modelling

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DO - 10.1016/j.compositesb.2015.05.038

M3 - Article

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SN - 1359-8368

VL - 80

SP - 92

EP - 100

JO - Composites Part B: Engineering

JF - Composites Part B: Engineering

ER -

Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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