A Molecular Dynamics Simulation Study on Mechanical and Tribological Properties of SBR Composites Strengthened by Surface-Modified Silica

SG Guo and SH Wang and J Zhao and YD Yang, JOURNAL OF APPLIED POLYMER SCIENCE, 142 (2025).

DOI: 10.1002/app.57340

The interfacial enhancement mechanism has always been a widely concerned issue in the preparation of high-performance silica-reinforced rubber nanocomposites. In this study, the influence of the substitution of hydroxyl groups on the surface of silica (SiO2) by carboxyl groups on the mechanical and tribological capacities of styrene-butadiene rubber (SBR) composites was studied through molecular dynamics (MD) simulations. Results display that compared with the original SiO2 nanoparticles, the carboxyl-substituted SiO2 nanoparticles can effectively reinforce the interface strength between SiO2 nanoparticles and SBR; that is, the synergistic effect of the interfacial interaction strength and the interfacial interlocking effect dominated by the surface roughness leads to a remarkable improvement in the mechanical and tribological performances of SBR composites. In particular, compared with the original SiO2 nanoparticles, in normal separation mode, the interfacial cohesion strength and interfacial fracture toughness between the 100% carboxyl-substituted SiO2 nanoparticles and the SBR matrix are improved by 16.05% and 29.11%, respectively; in shear separation mode, the interfacial shear strength and interfacial fracture toughness between the 100% carboxyl-substituted SiO2 nanoparticles and the SBR matrix are increased by 36.92% and 71.72%, respectively.

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