Effect of chemical structure of elastomer on filler dispersion and interactions in silica/solution-polymerized styrene butadiene rubber composites through molecular dynamics simulation

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%.

Tailoring silica–rubber interactions by interface modifiers with multiple functional groups

“…15 Moreover, a combined experiment and molecular dynamics simulation was used to study the effect of carboxyl modication of rubber on silica-rubber interactions. 16,17 The simulation showed an optimum value of modier content and a maximal silanol-carboxyl hydrogen bonds number, which implied that the carboxyl-carboxyl hydrogen bonds may compete with the silanol-carboxyl hydrogen bonds.…”

“…On one hand, the mercapto groups could efficiently react with unsaturated rubber through thiol-ene click reaction. 13,16,17,20 Besides establishing modierrubber interactions, the triple mercapto groups could achieve a chain extension effect or even crosslink effect when reacted with different rubber chains. On the other hand, the triple ester groups could possibly form hydrogen bonds with silanol groups on the surface of silica, so that the modier-silica interactions were expected as well.…”

Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study

“…Our previous studies also revealed that the in-chain modication of SSBR using 3-mercaptopropionic acid can improve wet skid resistance while reduce rolling resistance. 5,11 It is well known that interfacial bonding strength between ller and rubber and ller dispersion are two major factors that inuence the nal properties of composites. Previous studies have veried that a glass layer in a polymernanosheet interface can form as long as the strong interfacial interactions are strong, and the thickness of the glass layer determines the stress transfer and mechanical properties.…”

Effects of graphite and boron nitride based fillers on mechanical, thermal conductive, and thermo‐physical properties in solution styrene–butadiene rubber

“…Rubber is of particular interest for applications in tires, seals, and shock absorbers because it features unique high entropy–elasticity. Owing to the high safety and fuel economy of tire performance, solution‐polymerized butadiene styrene rubber (SSBR) has attracted global attention . However, the intrinsic weak mechanical properties of the neat rubber have severely limited their practical applications.…”