Mechanism of the Zinc Dithiocarbamate-Activated Rubber Vulcanization Process: A Density Functional Theory Study,ACS Applied Polymer Materials

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Mechanism of the Zinc Dithiocarbamate-Activated Rubber Vulcanization Process: A Density Functional Theory Study
ACS Applied Polymer Materials ( IF 4.4 ) Pub Date : 2021-09-02 , DOI: 10.1021/acsapm.1c00902
Fuxing Shi _{1,

2} , Xiaolin Li ₂ , Yinna Bai ₃ , Longfei Li ₄ , Min Pu ₁ , Li Liu _{1,

2} , Ming Lei ₁

Affiliation

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.

中文翻译：

二硫代氨基甲酸锌活化橡胶硫化过程的机理：密度泛函理论研究

为了阐明二硫代氨基甲酸锌（ZDMC）对丁苯橡胶的硫磺硫化机理，采用密度泛函理论方法研究了ZDMC介导的橡胶硫化过程的硫化诱导和硫化周期的性质。提出了在硫化诱导期通过双分子 ZDMC 进行硫热解的机制，其中插入硫以产生活性硫化剂。计算结果表明，过硫醇的交联前体是在活性硫化剂与橡胶分子单链反应中产生的，ZDMC在硫化过程中可以促进交联前体的交联形成硫化胶。该工作建立了 Zn(II) 活化硫磺硫化的机理，

更新日期：2021-10-08

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