Pull-out simulations of interfacial properties of amine functionalized multi-walled carbon nanotube epoxy composites

Kamal Sharma; Kanishka Sen Kaushalyayan; Mukul Shukla

doi:10.1016/j.commatsci.2014.12.023

Pull-out simulations of interfacial properties of amine functionalized multi-walled carbon nanotube epoxy composites

Kamal Sharma
, Kanishka Sen Kaushalyayan
, Mukul Shukla

School of Mechanical and Aerospace Engineering

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

84 Citations (Scopus)

Abstract

In this work the effect of amine functionalization of carbon nanotubes (CNTs) on the interfacial bonding characteristics between amine functionalized CNTs and LY556 resin has been investigated using molecular dynamics (MD) simulations. By analyzing the interfacial shear stress of nano composites (reinforced with single, double and triple walled CNTs), the effect of functionalization with Ethylene-di-amine (E-NH2) functional group has been examined. This study investigates the effect of functionalization with up to ten E-NH2 groups on the potential energy, pull-out energy and interfacial shear strength of different functionalized CNTs structures with reference to pristine CNTs. MD simulation proves that the interfacial bonding and shear stress between the CNTs and LY556 resin matrix depends on the degree of functionalization of CNTs. Thus optimum functionalization of CNT surface can be an effective way to improve the load transfer between the CNTs and resin. An artificial neural network based non-linear regression model is also developed for energy required to pullout different walled CNTs from the epoxy matrix. It has been observed that ANN modeling produced best results for MWCNT pullout as compared to SWCNT and DWCNT. This study will assist in the modeling, simulation and design of advanced nanotube reinforced polymer composites for potential real life applications, particularly in military structural applications.

Original language	English
Pages (from-to)	232-241
Journal	Computational Materials Science
Volume	99
Early online date	13 Jan 2015
DOIs	https://doi.org/10.1016/j.commatsci.2014.12.023
Publication status	Published - Mar 2015

Bibliographical note

cited By 4

Keywords

Carbon
Design
Ethylene
Functional groups
Linear regression
Mechanical properties
Military applications
Molecular dynamics
Nanocomposites
Nanostructures
Nanotubes
Neural networks
Polymer matrix composites
Potential energy
Regression analysis
Reinforcement
Resins
Shear flow
Shear stress
Yarn, Computational model
Degree of functionalization
Functionalized multi-walled carbon nanotubes
Interfacial shear strength
Interfacial shear stress
Molecular dynamics simulations
Polymer Matrix Composites (PMCs)
Reinforced polymer composites, Multiwalled carbon nanotubes (MWCN)

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Cite this

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title = "Pull-out simulations of interfacial properties of amine functionalized multi-walled carbon nanotube epoxy composites",

abstract = "In this work the effect of amine functionalization of carbon nanotubes (CNTs) on the interfacial bonding characteristics between amine functionalized CNTs and LY556 resin has been investigated using molecular dynamics (MD) simulations. By analyzing the interfacial shear stress of nano composites (reinforced with single, double and triple walled CNTs), the effect of functionalization with Ethylene-di-amine (E-NH2) functional group has been examined. This study investigates the effect of functionalization with up to ten E-NH2 groups on the potential energy, pull-out energy and interfacial shear strength of different functionalized CNTs structures with reference to pristine CNTs. MD simulation proves that the interfacial bonding and shear stress between the CNTs and LY556 resin matrix depends on the degree of functionalization of CNTs. Thus optimum functionalization of CNT surface can be an effective way to improve the load transfer between the CNTs and resin. An artificial neural network based non-linear regression model is also developed for energy required to pullout different walled CNTs from the epoxy matrix. It has been observed that ANN modeling produced best results for MWCNT pullout as compared to SWCNT and DWCNT. This study will assist in the modeling, simulation and design of advanced nanotube reinforced polymer composites for potential real life applications, particularly in military structural applications.",

keywords = "Carbon, Design, Ethylene, Functional groups, Linear regression, Mechanical properties, Military applications, Molecular dynamics, Nanocomposites, Nanostructures, Nanotubes, Neural networks, Polymer matrix composites, Potential energy, Regression analysis, Reinforcement, Resins, Shear flow, Shear stress, Yarn, Computational model, Degree of functionalization, Functionalized multi-walled carbon nanotubes, Interfacial shear strength, Interfacial shear stress, Molecular dynamics simulations, Polymer Matrix Composites (PMCs), Reinforced polymer composites, Multiwalled carbon nanotubes (MWCN)",

author = "Kamal Sharma and \{Sen Kaushalyayan\}, Kanishka and Mukul Shukla",

note = "cited By 4",

year = "2015",

month = mar,

doi = "10.1016/j.commatsci.2014.12.023",

language = "English",

volume = "99",

pages = "232--241",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

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T1 - Pull-out simulations of interfacial properties of amine functionalized multi-walled carbon nanotube epoxy composites

AU - Sharma, Kamal

AU - Sen Kaushalyayan, Kanishka

AU - Shukla, Mukul

N1 - cited By 4

PY - 2015/3

Y1 - 2015/3

N2 - In this work the effect of amine functionalization of carbon nanotubes (CNTs) on the interfacial bonding characteristics between amine functionalized CNTs and LY556 resin has been investigated using molecular dynamics (MD) simulations. By analyzing the interfacial shear stress of nano composites (reinforced with single, double and triple walled CNTs), the effect of functionalization with Ethylene-di-amine (E-NH2) functional group has been examined. This study investigates the effect of functionalization with up to ten E-NH2 groups on the potential energy, pull-out energy and interfacial shear strength of different functionalized CNTs structures with reference to pristine CNTs. MD simulation proves that the interfacial bonding and shear stress between the CNTs and LY556 resin matrix depends on the degree of functionalization of CNTs. Thus optimum functionalization of CNT surface can be an effective way to improve the load transfer between the CNTs and resin. An artificial neural network based non-linear regression model is also developed for energy required to pullout different walled CNTs from the epoxy matrix. It has been observed that ANN modeling produced best results for MWCNT pullout as compared to SWCNT and DWCNT. This study will assist in the modeling, simulation and design of advanced nanotube reinforced polymer composites for potential real life applications, particularly in military structural applications.

AB - In this work the effect of amine functionalization of carbon nanotubes (CNTs) on the interfacial bonding characteristics between amine functionalized CNTs and LY556 resin has been investigated using molecular dynamics (MD) simulations. By analyzing the interfacial shear stress of nano composites (reinforced with single, double and triple walled CNTs), the effect of functionalization with Ethylene-di-amine (E-NH2) functional group has been examined. This study investigates the effect of functionalization with up to ten E-NH2 groups on the potential energy, pull-out energy and interfacial shear strength of different functionalized CNTs structures with reference to pristine CNTs. MD simulation proves that the interfacial bonding and shear stress between the CNTs and LY556 resin matrix depends on the degree of functionalization of CNTs. Thus optimum functionalization of CNT surface can be an effective way to improve the load transfer between the CNTs and resin. An artificial neural network based non-linear regression model is also developed for energy required to pullout different walled CNTs from the epoxy matrix. It has been observed that ANN modeling produced best results for MWCNT pullout as compared to SWCNT and DWCNT. This study will assist in the modeling, simulation and design of advanced nanotube reinforced polymer composites for potential real life applications, particularly in military structural applications.

KW - Carbon

KW - Design

KW - Ethylene

KW - Functional groups

KW - Linear regression

KW - Mechanical properties

KW - Military applications

KW - Molecular dynamics

KW - Nanocomposites

KW - Nanostructures

KW - Nanotubes

KW - Neural networks

KW - Polymer matrix composites

KW - Potential energy

KW - Regression analysis

KW - Reinforcement

KW - Resins

KW - Shear flow

KW - Shear stress

KW - Yarn, Computational model

KW - Degree of functionalization

KW - Functionalized multi-walled carbon nanotubes

KW - Interfacial shear strength

KW - Interfacial shear stress

KW - Molecular dynamics simulations

KW - Polymer Matrix Composites (PMCs)

KW - Reinforced polymer composites, Multiwalled carbon nanotubes (MWCN)

U2 - 10.1016/j.commatsci.2014.12.023

DO - 10.1016/j.commatsci.2014.12.023

M3 - Article

SN - 0927-0256

VL - 99

SP - 232

EP - 241

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Pull-out simulations of interfacial properties of amine functionalized multi-walled carbon nanotube epoxy composites

Abstract

Bibliographical note

Keywords

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