分子动力学模拟预测链中改性溶聚丁苯橡胶结构与性能关系及温度依赖性

Temperature dependence of the relationship between structure and properties of in-chain modified solution-polymerized styrene butadiene rubber

通过分子动力学模拟方法,从分子水平上预测了3-巯丙基三乙氧基硅烷和3-巯基-1-丙醇改性的溶聚丁苯橡胶(SSBR)结构与性能关系及温度依赖性。结果表明改性后SSBR的玻璃化温度比未改性的SSBR略有减小,介电常数、溶解度参数、导热系数提高。在所有性能中,氧气渗透率变化最大,3-巯基-1-丙醇改性的SSBR的氧气渗透率比纯的SSBR减少了22%。

The temperature dependence of the relationship between the structure and properties of 3-mercaptopropyltriethoxysilane and 3-mercapto-1-propanol modified solution-polymerized styrene butadiene rubber(SSBR)are predicted at the molecular level by molecular dynamics(MD)simulation.The results show that the glass transition temperature of the modified SSBR is slightly lower than that of the unmodified SSBR,and the dielectric constant,solubility parameter,and thermal conductivity are improved.Among all the properties,the oxygen permeability changes the most.The oxygen permeability of the 3-mercapto-1-propanol modified SSBR is 22%lower than that of the unmodified SSBR.