Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit

H Li and L Yang and ZJ Sun and WH Zhu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 131, 108811 (2024).

DOI: 10.1016/j.jmgm.2024.108811

Silicon -containing arylacetylene resin and its composites have attracted great interest as emerging heat -resistant materials, but their curing mechanisms and products are still elusive. In this work, the influences of the terminal and inner acetylenes on the curing mechanisms of silicon -containing arylacetylene resin with 2,7-diethynylnaphthalene were first identified by density functional theory. Two reaction pathways were proposed and their products include polyenes, anthracene dimers, and benzene trimers. To gain a distinct observation of the cross -linking process, molecular dynamics simulations were used to construct a cross -linking polymerization model. The effects of the temperature on the cured structure were investigated by analyzing the characteristics of the cross -linked network. As expected, higher curing temperature will make the larger proportion of polyene chain and aromatic ring in the terminal alkyne- terminal alkyne route, meanwhile, for the inner alkyne- inner alkyne route, the short chains and a small amount of aromatic rings are major productions. Overall, our cross -linking method may provide an unique guidance for studying the cured structure of other thermosetting resins.

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