硅烷偶联剂改性二氧化硅用于补强丁苯橡胶.docVIP

任慧等:硅烷偶联剂改性二氧化硅用于补强丁苯橡胶· 951 ·第34卷第8期 硅烷偶联剂改性二氧化硅用于补强丁苯橡胶 任慧1,2,屈一新1,赵素合3,高轶3 (1. 北京化工大学化学工程学院,北京 100029;2. 武汉化工学院,湖北省新型反应器与绿色化学工艺 重点实验室,武汉 430074;3. 北京化工大学材料科学与工程学院,北京 100029 摘要:用不同的硅烷偶联剂改性二氧化硅用于补强丁苯橡胶,并考察了补强后橡胶的定伸应力、拉伸强度等常规物理机械性能。根据密度泛函理论,在B3LYP/6–31+G(d,p水平上对偶联剂接枝的二氧化硅和接枝后与丁苯橡胶单元结构相的连接分别进行了几何构型优化,并采用自然键轨道分析程序NBO3.1进行成键分析。结果表明:偶联剂KH–792与二氧化硅接枝形成的Si—O的键长最短,O的电负性最大,说明它与二氧化硅的键合最为紧密。KH–792中两个N原子的孤对电子有较大的离域化效应,使补强橡胶具有更高的拉伸强度和延展性。偶联剂KH–590接枝二氧化硅后另一端的有机基团S显示较大的S—C键长,有从偶联剂断裂的趋势,在反应过程容易释放出硫自由基(S·,与橡胶分子发生交联反应,提高了胶料的交联密度,大大加强了其定伸应力和撕裂强度。 关键词:二氧化硅;硅烷偶联剂;丁苯橡胶;量子化学研究 中图分类号:TB 32;O6 文献标识码:A 文章编号:0454–5648(200608–0951–05 SILICA MODIFIED BY SILANE COUPLING AGENT USED FOR REINFORCING STYRENE-BUTADIENE RUBBER REN Hui1,2,QU Yixin1,ZHAO Suhe3,GAO Yi3 (1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029; 2. Wuhan Institute of Chemical Technology, Hubei Key Lab of Novel Reactor Green Chemical Technology, Wuhan 430074; 3. College of Material Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China Abstract: Silica modified by different silane coupling agents was used to reinforcing styrene-butadiene rubber (SBR. The effect of the modified silica on the mechanical properties of reinforced SBR, including stress at definite elongation and tensile strength was investigated. The optimized geometries of the molecules of modified silica reinforced SBR were obtained using B3L YP calculation of the density functional theory (DFT with the 6–31+G(d, p basis sets. The natural bond orbital analysis (NBO3.1 was also carried out. The Si—O bond length of silica modified by coupling agent KH–792 was the shortest one and O had the highest electronegativity. It was found that bonding between silica and KH–792 was the tightest. A reinforced SBR with higher tensile strength and elongation ability were obtained by filling silica modified by KH–792 because of greater delocalization of lone pair electrons of the two N atoms in KH–792. T