Zeng Tao, Li Dinghua, Lan Yanhua, Gao Wenbo, Li Jianmin, Yang Rongjie
School of Materials Science and Engineering , Beijing Institute of Technology , Beijing 100081 , China.
State Key Laboratory of Explosion Science and Technology , Beijing 100081 , China.
J Phys Chem A. 2019 Jul 25;123(29):6370-6377. doi: 10.1021/acs.jpca.9b03673. Epub 2019 Jul 16.
Molecular dynamics (MD) simulation and experimental methods are used to explore the interaction between the propargyl-terminated polybutadiene (PTPB) binder and plasticizers bis(2,2-dinitropropyl) formal/acetal (BDNPF/A) and dioctyl sebacate (DOS). Flory-Huggins parameters, radial distribution functions, and binding energies between PTPB and plasticizers are calculated using MD simulations. The solubility parameters of PTPB and the plasticizers are calculated by both MD and group contribution method. The mesoscopic dynamics (MesoDyn) is used to simulate the meso-morphology of PTPB and plasticizer blends by converting the results of MD simulation into MesoDyn simulation parameters. The results of simulations and calculations show that PTPB has better compatibility with DOS than with BDNPF/A, and DOS is more suitable as a plasticizer for PTPB. The results of dynamic rheological experiments show that BDNPF/A has little effect on the dynamic viscosity of PTPB, and DOS can significantly reduce the dynamic viscosity of PTPB and has better plasticizing effect on PTPB. Differential scanning calorimetry and dynamic mechanical analysis tests indicate that the DOS and PTPB blend has only one glass transition temperature, while the PTPB and BDNPF/A blend has two glass transition temperatures. Both simulations and experimental results show that the PTPB binder have better compatibility with DOS than with BDNPF/A, and DOS has better plasticization effects on the PTPB binder.
采用分子动力学（MD）模拟和实验方法，探究炔丙基封端聚丁二烯（PTPB）粘结剂与增塑剂双（2,2 - 二硝基丙基）缩甲醛/缩乙醛（BDNPF/A）和癸二酸二辛酯（DOS）之间的相互作用。利用MD模拟计算PTPB与增塑剂之间的弗洛里 - 哈金斯参数、径向分布函数和结合能。通过MD和基团贡献法计算PTPB与增塑剂的溶解度参数。通过将MD模拟结果转换为介观动力学（MesoDyn）模拟参数，利用介观动力学模拟PTPB与增塑剂共混物的介观形态。模拟和计算结果表明，PTPB与DOS的相容性优于与BDNPF/A的相容性，且DOS更适合作为PTPB的增塑剂。动态流变实验结果表明，BDNPF/A对PTPB的动态粘度影响较小，而DOS可显著降低PTPB的动态粘度，对PTPB具有更好的增塑效果。差示扫描量热法和动态力学分析测试表明，DOS与PTPB共混物只有一个玻璃化转变温度，而PTPB与BDNPF/A共混物有两个玻璃化转变温度。模拟和实验结果均表明，PTPB粘结剂与DOS的相容性优于与BDNPF/A的相容性，且DOS对PTPB粘结剂具有更好的增塑效果。
