Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study

The power of computational modeling and simulation for establishing clear links between materials' intrinsic properties and their atomic structure has more and more increased the demand for reliable and reproducible protocols. Despite this increased demand, no one approach can provide reliable and reproducible outcomes to predict the properties of novel materials, particularly rapidly cured epoxy-resins with additives. This study introduces the first computational modeling and simulation protocol for crosslinking rapidly cured epoxy resin thermosets based on solvate ionic liquid (SIL). The protocol combines several modeling approaches, including quantum mechanics (QMs) and molecular dynamics (MDs). Furthermore, it insightfully provides a wide range of thermo-mechanical, chemical, and mechano-chemical properties, which agree with experimental data.

Automated summary

The increasing demand for reliable and reproducible protocols in predicting the properties of novel materials, particularly rapidly cured epoxy resins with additives, has emphasized the power of computational modeling and simulation to establish links between intrinsic properties and atomic structure. This study introduces a novel computational modeling and simulation protocol for crosslinking rapidly cured epoxy resin thermosets using solvate ionic liquid (SIL). The protocol combines quantum mechanics (QMs) and molecular dynamics (MDs) approaches to provide a wide range of thermo-mechanical, chemical, and mechano-chemical properties that agree with experimental data.