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

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

Authors

  • Qinghua Zhang
  • B Mortazavi
  • XY Zhuang
  • Fadi Aldakheel

Research Organisations

External Research Organisations

  • Tongji University
  • Swansea University
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Details

Original languageEnglish
Article number115004
JournalComposite structures
Volume281
Early online date25 Nov 2021
Publication statusPublished - 1 Feb 2022

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

ASJC Scopus subject areas

Cite this

Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations. / Zhang, Qinghua; Mortazavi, B; Zhuang, XY et al.
In: Composite structures, Vol. 281, 115004, 01.02.2022.

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

Zhang Q, Mortazavi B, Zhuang XY, Aldakheel F. Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations. Composite structures. 2022 Feb 1;281:115004. Epub 2021 Nov 25. doi: 10.1016/j.compstruct.2021.115004
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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.",
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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.",
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TY - JOUR

T1 - Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations

AU - Zhang, Qinghua

AU - Mortazavi, B

AU - Zhuang, XY

AU - Aldakheel, Fadi

N1 - Funding Information: B.M. and X.Z. appreciate the funding by the DFG under Germany’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 Universität of Hannover.

PY - 2022/2/1

Y1 - 2022/2/1

N2 - 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.

AB - 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.

KW - Mechanical Properties

KW - Molecular Dynamics

KW - Graphitic Carbon Nitride Nanosheet

KW - Material modeling

KW - Failure Behavior

KW - Polymer-matrix composites (PMCs)

KW - Computational modeling

KW - THERMAL-CONDUCTIVITY

KW - SEMICONDUCTING POLYMER

KW - SOLAR-CELL

KW - GRAPHENE

KW - COMPOSITES

KW - STRENGTH

KW - ENERGY

KW - INTERFACE

KW - NANOTUBES

KW - STIFFNESS

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U2 - 10.1016/j.compstruct.2021.115004

DO - 10.1016/j.compstruct.2021.115004

M3 - Article

VL - 281

JO - Composite structures

JF - Composite structures

SN - 0263-8223

M1 - 115004

ER -