Interfacial failure in epoxy/CNT nanocomposites from molecular origins: Kinetic concepts, local failure and molecular simulations

I Delasoudas and S Kallivokas and V Kostopoulos, POLYMER, 296, 126830 (2024).

DOI: 10.1016/j.polymer.2024.126830

The interfacial shear strength (IFSS) is a crucial parameter in the design of nanocomposite materials. Many molecular dynamics (MD) studies determine IFSS through mechanical pull-out experiments by measuring the stress -strain curve drop point. They typically use non -periodic boundaries along the pull-out direction, making them prone to size -related effects. In this work, we extend a previously established method based on the kinetics of the local failure mechanism at the interface between single wall carbon nanotubes (SWCNT) and epoxy that are fully periodic. By conducting shear deformation simulations across a wide range of temperatures (T) and shear stresses (sigma xz) with the aid of MD, we gather failure times (tf). Analyzing these times within extended Boltzmann-Arrhenius-Zhurkov kinetic equation framework, we determine various parameters, notably IFSS. Note that this method has never been applied to determine the IFSS in similar system. We apply this methodology in two systems: epoxy bisphenol F -diethyl toluene diamine (EPON 862) in contact with (i) pristine SWCNT and (ii) with SWCNT modified with hydroxyl -OH groups.

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