Effect of chemical structure of elastomer on filler dispersion and interactions in silica/solution-polymerized styrene butadiene rubber composites through molecular dynamics simulation. Issue 18 (4th February 2016)

• Record Type: Journal Article
• Authors: Luo, Yanlong; Qu, Liangliang; Su, Huifang; Chan, Tung W.; Wu, Sizhu
• Is Part Of: RSC advances. Volume 6:Issue 18(2016)
• Page Start: 14643
• Page End: 14650
• Publication Date: 2016-02-04
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra24965a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The dynamic properties, filler–rubber interactions, and filler dispersion in silica/SSBR composites with various chemical structures of SSBR were studied using MD. Competing effects led to the existence of an optimum modifier content of 14.2 wt%. Abstract : The dynamic properties, filler–rubber interactions, and filler dispersion in silica/solution-polymerized styrene butadiene rubber (SSBR) composites with various chemical structures of SSBR were studied through molecular dynamics (MD) simulation. The structures of SSBR studied were non-modified, star-shaped, and in-chain modified by different contents of 3-mercaptopropionic acid. The mean square displacement (MSD), binding energy, glass transition temperature ( T g ), and radial distribution function g ( r ) of filled SSBR models were investigated. We found that there was an optimum modifier content (14.2 wt%) at which the silica/SSBR composite had the lowest self-diffusion coefficient, the highest binding energy, and the best silica dispersion. The competing effects of hydrogen bonds, steric hindrance of 3-mercaptopropionic acid and rubber–rubber interactions led to the existence of this optimum modifier content of 14.2 wt%. Furthermore, the star-shaped SSBR as well as in-chain modified SSBR had strong interactions with the silica dispersed uniformly in the rubber matrix. The modeling results were in good agreement with our previous experimental results.