Mechanism of the Zinc Dithiocarbamate-Activated Rubber Vulcanization Process: A Density Functional Theory Study

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 mech...

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Veröffentlicht in:ACS applied polymer materials 2021-10, Vol.3 (10), p.5188-5196
Hauptverfasser: Shi, Fuxing, Li, Xiaolin, Bai, Yinna, Li, Longfei, Pu, Min, Liu, Li, Lei, Ming
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container_issue 10
container_start_page 5188
container_title ACS applied polymer materials
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creator Shi, Fuxing
Li, Xiaolin
Bai, Yinna
Li, Longfei
Pu, Min
Liu, Li
Lei, Ming
description 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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