Curing and Molecular Dynamics Simulation of MXene/Phenolic Epoxy Composites with Different Amine Curing Agent Systems

Abstract

Herein, the curing kinetics and the glass transition temperature (Tg) of MXene/phenolic epoxy composites with two curing agents, i.e., 4,4-diaminodiphenyl sulfone (DDS) and dicyandiamine (DICY), are systematically investigated using experimental characterization, mathematical modeling and molecular dynamics simulations. The effect of MXene content on an epoxy resin/amine curing agent system is also studied. These results reveal that the MXene/epoxy composites with both curing agent systems conform to the SB(m,n) two-parameter autocatalytic model. The addition of MXene accelerated the curing of the epoxy composite and increased the Tg by about 20 K. In addition, molecular dynamics were used to simulate the Tg of the cross-linked MXene/epoxy composites and to analyze microstructural features such as the free volume fraction (FFV). The simulation results show that the introduction of MXene improves the Tg and FFV of the simulated system. This is because the introduction of MXene restricts the movement of the epoxy/curing agent system. The conclusions are in good agreement with the experimental results.

Keywords

• MXene
• epoxy resin
• amine curing agent
• curing kinetics
• molecular dynamic simulations
• non-isothermal DSC