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Thermal Performance Enhancement and Pyrolysis Kinetics of Boron-Modified Novolac Resins via Experiments and Simulations
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DOI：10.1016/j.polymdegradstab.2026.112374.png)
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Abstract
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• A novel boron modifier 4-HPBAPE was adopted to fabricate boron-modified novolac resins, and 8% modification achieved the optimal char yield (70.60%) and thermal stability. • Experimental characterizations (FTIR, NMR, XPS) confirmed that boron was covalently grafted onto resin chains via stable B-O and B-O-C bonds, forming boron-oxygen rings and promoting carbon skeleton ordering at high temperatures. • ReaxFF MD simulations revealed that appropriate boron modification suppressed the generation of small-molecule products (H2O, CO, C1-C5), raised the pyrolysis activation energy (NR8: 127.0 vs. NR0: 107.1 kJ/mol), and effectively inhibited thermal decomposition.
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