硅橡胶材料填充改性的相行为模拟研究

Computer simulation of phase behavior for filled and modified silicone rubber

结合推广的Flory-Huggins理论和Monte carlo方法,模拟了由气相白炭黑和改性气相白炭黑填充的硅橡胶的相行为,获得了填料与聚硅氧烷的相互作用能分布曲线,配位数及相图。相图和热力学分析表明,经六甲基二硅氮烷改性的气相白炭黑与聚硅氧烷的相容性和共混体系的稳定性得以明显提高。

The paper combines a modified flory-huggins theory and Monte Carlo atomistic simulations techniques to calculate the phase behavior of polysiloxane which filled by fume silica or modified fume silica, and obtained binding energy distribution curve, coordination numbers and phase diagrams between filler and polysiloxane molecular pairs. The information of diagrams and thermodynamic indicated that the compatibility and stability of mixing systems which composed by polysiloxane and hexamethyldisilazane modified fume silica had improved obviously.