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6608113 
Journal Article 
Silica modified by silane coupling agent used for reinforcing styrene-butadiene rubber 
Ren, H; Qu, Y; Zhao, S; Gao, Y 
2006 
Kuei Suan Jen Hsueh Pao/Journal of the Chinese Ceramic Society
ISSN: 04545648 
34 
8 
951-955 
Chinese 
INSPEC:9336261 
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 B3LYP 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. The S-C bond length in silica modified by KH-590 was longer than the ordinary S-C bond length. Sulfur free radicals (S) were formed more easily in the reaction. The degree of crosslinking increased by the cross-linkage of the rubber molecules and the sulfur free radicals. The reinforced SBR with the highest definite elongation stress and tear strength was obtained using KH-590 as the silane coupling agent. 
Quantum chemistry study; Silane coupling agent; Silica; Styrene-butadiene rubber