Various factors that affect nanoparticles’ (NP) strength and dispersion in silica-Styrene Butadiene Rubber (SBR) nanocomposites are determined using ReaxFF molecular dynamics simulations. Factors such as the size of silica NP, type of Silane Coupling Agent (SCA), surface occupancy of SCA at the silica surface and spatial distribution of sulphur cross-links at a molecular scale are considered. Various parameters like peak normal traction, strength modulus, interface energy, radius of gyration, and distance between NP of different systems were monitored to determine which factors significantly influence NP’s strength and dispersion. It was found that the strength increased with both the size and volume fraction of the NP. The size of the NP or the type of the SCA did not affect the dispersion at all. The dispersion of NP was found to depend on the surface occupancy of a given SCA significantly. Furthermore, it was observed that the introduction of sulphur cross-links farther from the NP increased the tensile strength of the nanocomposite than if they were closer to the NP. This result indicates that controlling the distribution of sulphur cross-links may significantly influence the strength of the nanocomposite.

使用 ReaxFF 分子动力学模拟确定影响纳米颗粒 (NP) 强度和分散在二氧化硅-苯乙烯丁二烯橡胶 (SBR) 纳米复合材料中的各种因素。考虑了诸如二氧化硅 NP 的大小、硅烷偶联剂 (SCA) 的类型、SCA 在二氧化硅表面的表面占有率以及分子尺度上硫交联的空间分布等因素。监测各种参数，如峰值法向牵引力、强度模量、界面能、回转半径和不同系统的 NP 之间的距离，以确定哪些因素显着影响 NP 的强度和分散。发现强度随着 NP 的尺寸和体积分数而增加。NP 的大小或 SCA 的类型根本不影响分散。发现 NP 的分散显着取决于给定 SCA 的表面占有率。此外，据观察，与靠近 NP 的情况相比，引入远离 NP 的硫交联会增加纳米复合材料的拉伸强度。该结果表明控制硫交联的分布可能显着影响纳米复合材料的强度。