Epoxy resins possess excellent mechanical properties but are limited by inherently low thermal conductivity, particularly in electronic packaging. To address this issue, this study employs non-equilibrium molecular dynamics methods, aiming to elucidate the regulatory mechanism of the molecular structure of curing agents on the thermal conduction and mechanical behavior of epoxy resin crosslinked networks. Firstly, three all-atomic models with identical crosslinking degrees were constructed: the highly polar and symmetrical 4,4'-diaminodiphenyl sulfone, the asymmetric 3,3'-diaminodiphenyl sulfone, and the flexible alicyclic isophorone diamine. The following key conclusions were drawn through simulation and analysis: a crosslinked network of the 4,4'-diaminodiphenyl sulfone curing system has the lowest free volume fraction and the highest proportion of low-frequency phonons. Compared to isophorone diamine, the 4,4'-diaminodiphenyl sulfone system's thermal conductivity increased by 28%, its glass transition temperature increased by 27 K, and its Young's modulus improved by 68%. The innovation of this study lies in investigating the regulatory mechanism of curing agent structure on the thermo-mechanical properties of epoxy resin through heat flux decomposition technology and phonon vibration mode analysis. It demonstrates that curing agents with high symmetry and strongly polar groups can synergistically improve epoxy resin thermal conductivity and mechanical properties by optimizing phonon transport and strengthening network constraints, providing guidance for enhancing epoxy performance.
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