Recent progress in molecular dynamics approaches for phenolic resins

MY Fan and BL Xu and YY Yang and SN Dai and LR Song and J Yang, JOURNAL OF POLYMER RESEARCH, 32, 406 (2025).

DOI: 10.1007/s10965-025-04621-8

Phenolic resins are widely used in aerospace, electronics, and construction due to their excellent thermal stability, mechanical strength, and chemical resistance. However, phenolic resins face challenges such as voids, shrinkage, and brittleness. Molecular dynamics (MD) simulations provide a powerful approach to understanding structure- property relationships and guiding material optimization at the molecular level. This review summarizes recent progress in MD studies of phenolic resins, beginning with a discussion of common force fields and modeling strategies, including pseudo-crosslinking algorithms, heating- quenching processes, and multiscale approaches. Key factors such as crosslinking degree, hydrogen bonding, and chain topology are analyzed in terms of mechanical, thermal, and rheological properties. Furthermore, the pyrolysis behavior of phenolic resins is examined using reactive MD, revealing decomposition pathways, small-molecule product formation, and char residue. Modification strategies, particularly silicon incorporation, are reviewed for enhancing high-temperature performance, char yield, and oxidative stability. The interfacial behaviors of phenolic resin-based composites are also discussed, focusing on reinforcement interactions, mass ejection phenomena, and their effects on mechanical integrity. Finally, current challenges in MD simulations, including limited time scales and force field accuracy, are discussed along with future opportunities in machine learning. This review aims to provide theoretical insights for designing next- generation high-performance phenolic resins and composites.

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