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Visible-light Induced Reduction of Graphene Oxide Using Plasmonic Nanoparticle

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Published on: September 22, 2015

Molecular structure data and modelling roadmap for optimized oxidized graphene quantum dot and epoxy interface and

Prathamesh Deshpande¹, Robert Chan-Jobe¹, Ozgur Keles¹

¹San Jose State University, 1 Washington Sq., San Jose, CA 95192, United States.

|December 19, 2024

Summary

Functionalized graphene quantum dots (GQDs) enhance epoxy composites, improving strength and stiffness. Molecular dynamics simulations show oxidized GQDs boost mechanical properties by 56% strength and 18% stiffness.

Keywords:

Epoxy nanocomposite Graphene oxide quantum dots Mechanical response Molecular dynamics Molecular interactions

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Area of Science:

Materials Science
Nanotechnology
Polymer Science

Background:

Hybrid epoxy composites offer excellent specific strength and stiffness for low-density applications.
Nanofillers like carbon nanotubes (CNTs) and graphene (GNPs) enhance epoxy matrices but face fabrication challenges such as agglomeration and voids.
Graphene quantum dots (GQDs) present a promising alternative due to their small size, enabling intimate matrix contact and simultaneous enhancement of stiffness, strength, and toughness.

Purpose of the Study:

To model the mechanical response of a single functionalized GQD embedded in an epoxy matrix using molecular dynamics (MD).
To investigate the effect of different oxygen-based functional groups on GQD-epoxy nanocomposite properties.
To quantify the improvements in mechanical properties achievable with functionalized GQDs.

Main Methods:

Development of a molecular dynamics (MD) workflow to simulate a functionalized GQD within an epoxy matrix.
Creation of ten distinct chemistries with varying oxygen-based functional groups on the GQD.
Uniaxial strain simulations to assess the mechanical response and property enhancements.

Main Results:

Functionalization of GQDs with oxygen-based groups significantly improves interfacial interactions with the epoxy matrix.
Simulations demonstrated a maximum strength gain of 56% in the oxidized GQD-epoxy nanocomposite.
A stiffness gain of 18% was observed in the nanocomposite with oxidized GQDs.

Conclusions:

Functionalized graphene quantum dots are effective nanofillers for enhancing epoxy composite mechanical properties.
The intimate contact and supramolecular interactions, such as hydrogen bonding, provided by functionalized GQDs mitigate common fabrication issues.
Oxidized GQDs show particular promise for maximizing strength and stiffness in epoxy-based nanocomposites.