Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins

YX Hu and LQ Wang and L Gao and JP Lin and L Du, COMPUTATIONAL MATERIALS SCIENCE, 230, 112502 (2023).

DOI: 10.1016/j.commatsci.2023.112502

Silicon-containing arylacetylene (PSA) resins are promising heat- resistant polymers. However, little is known about their decomposition mechanisms. A molecular dynamics (MD) study based on reactive force field (ReaxFF) was employed to investigate the thermal decomposition mechanism of two representative PSA resins containing benzene or naphthalene in the backbone. The effect of heating rate, temperature, and crosslinking degree on decomposition behavior was examined, and the temperatures of three decomposition stages were disclosed. The predicted 5% decomposition temperatures (Td5) and decomposition products are consistent with experimental findings. The ReaxFF MD simulation reveals that the Td5 is dominated by the secondary decomposition and final decomposition, in which the high molecular weight and the stable C-C bond of naphthyl play a dominant role in determining high-temperature resistance of the naphthalene-containing PSA resin. We also disclose the decomposition pathways of PSA-type resin. The results gained from the present work can be a helpful guideline for designing resins with excellent heat resistance.

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