To
elucidate the mechanism of sulfur vulcanization of butadiene-styrene
rubber by zinc dithiocarbamate (ZDMC), the density functional theory
method was used to investigate the nature of the vulcanization induction
and vulcanization periods of the rubber vulcanization process mediated
by ZDMC. A mechanism for the sulfur pyrolysis by bimolecular ZDMC
during the vulcanization induction period is proposed in which sulfur
is inserted to produce active sulfurating agents. The calculated results
indicate that the cross-link precursors of perthiols are generated
in the reaction of active vulcanizing agents and single chains of
rubber molecules and that ZDMC could promote the cross-linking of
cross-link precursors during vulcanization to form the vulcanizate.
This work established the mechanism of Zn(II)-activated sulfur vulcanization,
which provided theoretical insights into the development of the rubber
vulcanization accelerators.
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