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.

Structure–Performance Relationship of Low-k Polybenzoxazine Based on Molecular Simulation

“…13,14 Amorphous thermosetting resins with a cross-linked network structure can be analyzed and characterized by simulating the polymerization process according to the corresponding polymerization mechanism. 15 Li et al built five kinds of polybenzoxazine amorphous cells and analyzed the influence of molecular structure on the hydrogen bonding density and mechanical properties. 16 In addition, molecular simulation can also be used to calculate important parameters for dielectric properties, such as dipole moment, molecular polarizability, and number density.…”

“…Molecular simulation plays a pivotal role in the construction of polymer models and the investigation of the structure-performance relationship. , Amorphous thermosetting resins with a cross-linked network structure can be analyzed and characterized by simulating the polymerization process according to the corresponding polymerization mechanism . Li et al built five kinds of polybenzoxazine amorphous cells and analyzed the influence of molecular structure on the hydrogen bonding density and mechanical properties .…”

Epoxy Compositions with Reduced Flammability Based on DER-354 Resin and a Curing Agent Containing Aminophosphazenes Synthesized in Bulk Isophoronediamine

“…Epoxy resins (ERs) are among the most important commercial thermosetting binders for the production of polymeric materials [1][2][3][4]. Due to having high-performance indicators such as processibility, physical and mechanical properties, chemical resistance, good adhesion to most known materials, and electrical insulating properties, epoxy binders and their derivatives are widely used in many industries and have various applications including in aviation, rocket and space industries, boatbuilding and shipbuilding, road and rail transport, sports equipment, medicine, the electronics industry, civil engineering, and green energy [5][6][7][8][9][10][11][12][13][14][15][16].…”