Effects of functional group type and coverage on the interfacial strength and load transfer of graphene-polyethylene nanocomposites

a molecular dynamics simulation

verfasst von

M. R. Karimi, K. Abrinia, Khader Hamdia, Seyed Majid Hashemianzadeh, Majid Baniassadi

Abstract

Graphene-reinforced polymer composites may fail the expected response when the load transmission at the graphene–polymer interface is not carried out properly. Therefore, a careful examination should be allocated to the behavior of this region. As the load transmission can be either perpendicular or tangential to the graphene sheet, normal or shear forces can cause a failure. We analyze the effect of functionalization on the mechanical behavior of the interface. Throughout the simulations, six types of functional groups (COOH–, CH

₃–, OH–, NH

₂–, C

₂H

₅–, and H–) with different percentages are attached to graphene in the interface. Our results indicated that the shear and normal forces increased with an increment of the coverage percentage (up to 21%) and then, a saturation occurred whereupon no further change is observed in the interfacial properties. Among these functional groups, results stated that COOH has the greatest effect while OH, CH

_3, and NH

₂ have relatively equal effects and H has the lowest influence on the enhancement of interfacial mechanics. During polymer detachment, our simulations exhibited that increasing the coverage percentage of the functional group can improve the attachment of graphene to the polymer at the interfacial layer up to point of saturation and further functionalization is redundant. Graphical abstract: [Figure not available: see fulltext.]

Organisationseinheit(en)

Institut für Kontinuumsmechanik

Externe Organisation(en)

University of Tehran
Iran University of Science and Technology
Université de Strasbourg

Typ

Artikel

Journal

Applied Physics A: Materials Science and Processing

Band

128

ISSN

0947-8396

Publikationsdatum

25.04.2022

Publikationsstatus

Veröffentlicht

Peer-reviewed

ASJC Scopus Sachgebiete

Chemie (insg.), Werkstoffwissenschaften (insg.)

Elektronische Version(en)

https://doi.org/10.1007/s00339-022-05427-x (Zugang: Geschlossen)

Details im Forschungsportal „Research@Leibniz University“

BibTeX

@article{ba3c1ca5236441aa9e7e3986b3ec2153,
title = "Effects of functional group type and coverage on the interfacial strength and load transfer of graphene-polyethylene nanocomposites: a molecular dynamics simulation",
abstract = "Graphene-reinforced polymer composites may fail the expected response when the load transmission at the graphene–polymer interface is not carried out properly. Therefore, a careful examination should be allocated to the behavior of this region. As the load transmission can be either perpendicular or tangential to the graphene sheet, normal or shear forces can cause a failure. We analyze the effect of functionalization on the mechanical behavior of the interface. Throughout the simulations, six types of functional groups (COOH–, CH 3–, OH–, NH 2–, C 2H 5–, and H–) with different percentages are attached to graphene in the interface. Our results indicated that the shear and normal forces increased with an increment of the coverage percentage (up to 21%) and then, a saturation occurred whereupon no further change is observed in the interfacial properties. Among these functional groups, results stated that COOH has the greatest effect while OH, CH 3, and NH 2 have relatively equal effects and H has the lowest influence on the enhancement of interfacial mechanics. During polymer detachment, our simulations exhibited that increasing the coverage percentage of the functional group can improve the attachment of graphene to the polymer at the interfacial layer up to point of saturation and further functionalization is redundant. Graphical abstract: [Figure not available: see fulltext.]",
keywords = "Functionalized graphene sheet, Interfacial strength, Molecular dynamics, Polyethylene",
author = "Karimi, {M. R.} and K. Abrinia and Khader Hamdia and Hashemianzadeh, {Seyed Majid} and Majid Baniassadi",
note = "Funding Information: We would like to thank Shaqayeq Roqanian for her assistance in visualization. Khader M. Hamdia would like to thank the support of Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)- Projektnummer 492535144.",
year = "2022",
month = apr,
day = "25",
doi = "10.1007/s00339-022-05427-x",
language = "English",
volume = "128",
journal = "Applied Physics A: Materials Science and Processing",
issn = "0947-8396",
publisher = "Springer Verlag",
number = "4",
}