文献类型：期刊文献

英文题名：Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study

作者：Shi, Ruifang[1,2];Ma, Jule[1,2];Song, Xianyu[3];Zhan, Bicai[6];Xu, Xiaofei[1,2];Zhao, Shuangliang[1,2,4,5];He, Jionghao[6]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]Chongqing Three Gorges Univ, Sch Environm & Chem Engn, Chongqing Key Lab Water Environm Evolut & Pollut C, Chongqing 404199, Peoples R China;[4]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc Int, Nanning 530004, Peoples R China;[5]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China;[6]Otsuka Mat Sci & Technol Shanghai Co Ltd, Shanghai 200233, Peoples R China

年份：2023

卷号：275

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20231714019024);WOS:【SCI-EXPANDED(收录号:WOS:000982981000001)】；

基金：This work was partially supported by the National Natural Science Foundation of China (No. 21978079) .

语种：英文

外文关键词：Styrene-butadiene rubber; Silica; Glass transition temperature; Composition effects; Molecular dynamics simulation

摘要：Understanding the structure-property relationship of styrene-butadiene rubbers (SBRs) plays a directive role in the design and optimization of relevant elastomer composite products. Herein, we investigate the properties of four types of SBRs with different compositions and the corresponding interfacial properties of SBR/silica by using atomistic molecular dynamics (MD) simulation in combination with experimental measurements. We show that a lower content of styrene causes better thermal stability of SBR, and the inclusion of styrene/vinyl restricts the movement of the polymer chain and leads to an increase in the glass transition temperature (Tg). The compo-sition effect is attributed to the presence of side groups in styrene and vinyl monomers, which noticeably affects the interfacial properties as well. The phenyl and vinyl side groups suppress the density fluctuations near the silica substrate, while promote the overall mass density in the first adsorption layer, and disturbs the ordered distribution of the main chain at the interface. The present work provides a basic understanding of the corre-lation between the composition and properties of the SBRs and SBR/silica and thus supplies theoretical guidance to the design of SBR and SBR nanocomposites for tire tread applications.