苯基笼状倍半硅氧烷(TSP-POSS)改性聚氨酯的分子模拟和热性能研究  

An Investigation on Structure and Thermal Properties of TSP-POSS / PU Hybrid Composites by Molecular Simulation Approach

作　　者：王玲玲[1] 张明[1] 刘咏[1] 潘睿[1] 李来才[1] 

机构地区：[1]四川师范大学化学与材料科学学院"特种废水处理"四川省高校重点实验室,成都610066

出　　处：《高分子学报》2015年第3期266-276,共11页Acta Polymerica Sinica

基　　金：四川省教育厅重点项目(项目号11ZA106)资助

摘　　要：采用分子力学及分子动力学方法,构建了质量百分比分别为0 wt%、3.06 wt%、6.56 wt%、10.13wt%、12.11 wt%、15.36 wt%和19.87 wt%共7种TSP-POSS杂化聚氨酯的分子结构模型,通过对均方位移、径向分布函数、XRD衍射图谱的分析,在分子水平上研究了半笼型TSP-POSS的引入对聚氨酯分子链结构及热性能的影响.结果表明,当TSP-POSS含量低于12.11 wt%时,随着TSP-POSS质量分数的增加,分子链之间的平均距离增大,分子间相互作用减小,聚合物分子链的运动性增强;当TSP-POSS含量高于12.11 wt%时,TSP-POSS自身会团聚成晶簇,降低了聚合物分子链的运动能力并由无定形聚集状态转变为层状半结晶结构.通过对7种体系的体积-温度函数分析,证明TSP-POSS的引入在一定程度上能显著提高聚氨酯杂化材料的玻璃化转变温度,在一定程度上增强其热稳定性.Trisilanolphenyl POSS（ TSP-POSS） with open cage structure was incorporated into PU backbones in concentrations of 0 wt%,3. 06 wt%,6. 56 wt%,10. 13 wt%,12. 11 wt%,15. 36 wt% and 19. 87 wt%,respectively by molecular mechanics and molecular dynamics methods to elucidate the effect of TSP-POSS on structure and thermal properties of polyurethane hybrid composites. These hybrid composites models were characterized by mean square displacement,radial distribution function,temperature-volume behavior and Xray diffraction at molecular level. The result shows： as TSP-POSS loading is lower than 12. 11 wt%,the mobility of the polymer chains is enhanced apparently due to the humping open cage structure of TSP-POSS which increases the average distance between the polymer chains; as TSP- POSS loading is higher than 12. 11wt%,TSP-POSS self-reunites and crystalline clusters are formed which lead to restricting the motion of the polymer chains. According to temperature-volume behavior analysis,the introduction of TSP-POSS can significantly increase the glass transition temperature of polyurethane hybrid composites and thus,the introduction of TSP-POSS is supposed to improve the hybrid composite ＇s thermal stability with reasonable concentration in application.

关 键 词：分子力学 分子动力学 笼状倍半硅氧烷 聚氨酯 热性能研究 

分 类 号：O633.4[理学—高分子化学]