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

Low-dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due their excellent properties. Through molecular dynamics simulations, poly(vinyl alchohol) (PVA) reinforced with a single-layer diamond – diamane is investigated. It found PVA/diamane exhibits similar interfacial strengths and pull-out characteristics PVA/bilayer-graphene counterpart. Specifically, when nanofiller fully embedded in nanocomposite, it unable deform simultaneously PVA matrix weak load transfer efficiency, thus enhancement effect not significant. In comparison, can effectively promote tensile properties nanocomposite has laminated structure as deforms matrix. With this configuration, interlayer sp3 bonds endows much higher resistance under compression shear tests, reach very high compressive stress. Overall, on interlocking at interface triggered by surface functionalization only effective for nanofiller. This work provides fundamental understanding diamane, which shed lights design preparation next generation high-performance nanocomposites.