4.5 Article

Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation

Journal

MACROMOLECULAR MATERIALS AND ENGINEERING
Volume 306, Issue 10, Pages -

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/mame.202100292

Keywords

mechanical properties; molecular dynamics simulations; polymer nanocomposites; single-layer diamond

Funding

  1. ARC [DP200102546]
  2. Queensland University of Technology (QUT)
  3. Australian Government

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Low-dimensional carbon nanostructures, such as diamane, can effectively enhance the mechanical properties of polymer nanocomposites. Diamane with a laminated structure can promote the tensile properties of the nanocomposite by deforming simultaneously with the matrix, providing higher resistance under compression and shear tests. Surface functionalization for mechanical interlocking at the interface is effective for fully embedded nanofillers in enhancing the overall mechanical performance.
Low-dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due to their excellent mechanical properties. Through molecular dynamics simulations, the mechanical performance of poly(vinyl alchohol) (PVA) nanocomposites reinforced with a single-layer diamond - diamane is investigated. It is found the PVA/diamane exhibits similar interfacial strengths and pull-out characteristics with the PVA/bilayer-graphene counterpart. Specifically, when the nanofiller is fully embedded in the nanocomposite, it is unable to deform simultaneously with the PVA matrix due to the weak interfacial load transfer efficiency, thus the enhancement effect is not significant. In comparison, diamane can effectively promote the tensile properties of the nanocomposite when it has a laminated structure as it deforms simultaneously with the matrix. With this configuration, the interlayer sp(3) bonds endows diamane with a much higher resistance under compression and shear tests, thus the nanocomposite can reach very high compressive and shear stress. Overall, enhancement on the mechanical interlocking at the interface as triggered by surface functionalization is only effective for the fully embedded nanofiller. This work provides a fundamental understanding of the mechanical properties of PVA nanocomposites reinforced by diamane, which can shed lights on the design and preparation of next generation high-performance nanocomposites.

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