Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations

verfasst von: Qinghua Zhang, B Mortazavi, XY Zhuang, Fadi Aldakheel
Abstract: The enhancement of mechanical properties of polymeric materials by the addition of strong nanomaterials is currently among the most appealing routes for the application of polymers in structural components and nanoelectronics. Carbon-nitride nanomembranes have attracted remarkable attention due to their outstanding physical properties in recent years. In this study, the role of graphene (GN) and various carbon-nitride (CxNy) nanosheets on the mechanical reinforcement of P3HT polymer nanocomposites is systematically investigated by conducting extensive molecular dynamics (MD) simulations. We first elaborately examine the mechanical responses of pristine nanosheets. Next, we construct large atomistic models of polymer nanocomposites to examine the effective mechanical properties as a function of nanofillers content. To this end, the interfacial strength and cohesive zone properties between various nanosheets and the polymer are investigated. With the aid of constructed models, we explore the underlying mechanisms of mechanical reinforcement and formation of initial crack and its correlation with interface strength between nanosheets and polymer. Furthermore, the effects of nanoporosity in the nanomembranes lattice and the resulting interfacial strength and mechanical response are discussed. Acquired findings provide a useful vision for understanding the mechanical/failure responses of polymer nanocomposites reinforced with carbon-nitride nanosheets.
Organisationseinheit(en): PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Institut für Photonik
Institut für Kontinuumsmechanik
Externe Organisation(en): Tongji University
Swansea University
Typ: Artikel
Journal: Composite structures
Band: 281
ISSN: 0263-8223
Publikationsdatum: 01.02.2022
Publikationsstatus: Veröffentlicht
Peer-reviewed: Ja
ASJC Scopus Sachgebiete: Keramische und Verbundwerkstoffe, Tief- und Ingenieurbau
Elektronische Version(en): https://doi.org/10.1016/j.compstruct.2021.115004 (Zugang: Geschlossen)
: Details im Forschungsportal „Research@Leibniz University“

BibTeX

@article{d4c08826033044da8f3d10449e592911,
title = "Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations",
abstract = "The enhancement of mechanical properties of polymeric materials by the addition of strong nanomaterials is currently among the most appealing routes for the application of polymers in structural components and nanoelectronics. Carbon-nitride nanomembranes have attracted remarkable attention due to their outstanding physical properties in recent years. In this study, the role of graphene (GN) and various carbon-nitride (CxNy) nanosheets on the mechanical reinforcement of P3HT polymer nanocomposites is systematically investigated by conducting extensive molecular dynamics (MD) simulations. We first elaborately examine the mechanical responses of pristine nanosheets. Next, we construct large atomistic models of polymer nanocomposites to examine the effective mechanical properties as a function of nanofillers content. To this end, the interfacial strength and cohesive zone properties between various nanosheets and the polymer are investigated. With the aid of constructed models, we explore the underlying mechanisms of mechanical reinforcement and formation of initial crack and its correlation with interface strength between nanosheets and polymer. Furthermore, the effects of nanoporosity in the nanomembranes lattice and the resulting interfacial strength and mechanical response are discussed. Acquired findings provide a useful vision for understanding the mechanical/failure responses of polymer nanocomposites reinforced with carbon-nitride nanosheets.",
keywords = "Mechanical Properties, Molecular Dynamics, Graphitic Carbon Nitride Nanosheet, Material modeling, Failure Behavior, Polymer-matrix composites (PMCs), Computational modeling, THERMAL-CONDUCTIVITY, SEMICONDUCTING POLYMER, SOLAR-CELL, GRAPHENE, COMPOSITES, STRENGTH, ENERGY, INTERFACE, NANOTUBES, STIFFNESS",
author = "Qinghua Zhang and B Mortazavi and XY Zhuang and Fadi Aldakheel",
note = "Funding Information: B.M. and X.Z. appreciate the funding by the DFG under Germany{\textquoteright}s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). F. A. gratefully acknowledges support for this research by the “German Research Foundation ” (DFG) in the COLLABORATIVE RESEARCH CENTER (CRC 1153, Project ID 252662854). The authors acknowledge the support of the cluster system team from Leibniz Universit{\"a}t of Hannover.",
year = "2022",
month = feb,
day = "1",
doi = "10.1016/j.compstruct.2021.115004",
language = "English",
volume = "281",
journal = "Composite structures",
issn = "0263-8223",
publisher = "Elsevier BV",
}