Yang Weilu, Chen Xu, Song Xiuduo, Hu Yiwen, Pei Jiangfeng, Chen Junbo
Xi'an Modern Chemistry Research Institute, Xi'an, 710065, China.
J Mol Model. 2024 Jul 30;30(8):293. doi: 10.1007/s00894-024-06085-x.
Thermoplastic elastomer styrene-ethylene-butylene-styrene block copolymer (SEBS) has excellent mechanical properties and aging resistance, so it has good application prospects in thermoplastic solid propellants. The selection of plasticizer is one of the keys to the formulation design of thermoplastic solid propellant. The compatibility of the plasticizer with the polymer determines the plasticizer's ability to plasticize the polymer's molecular chain segments. Herein, the compatibility of four plasticizers with SEBS was investigated, and the results declared that the order of compatibility between SEBS and the four plasticizers is SEBS/WO > SEBS/DOS > SEBS/DEP > SEBS/TA.
Physical compatibility of SEBS binder with plasticizer triacetin (TA), diethyl phthalate (DEP), dioctyl sebacate (DOS), and 26# industrial white oil (WO) was simulated using molecular dynamics (MD) method via Materials Studio 8.0, and the simulation results were verified experimentally. The results showed that the compatibility of SEBS with these plasticizers can be comprehensively evaluated by analyzing solubility parameters, radial distribution functions, and blend miscibility simulations.
热塑性弹性体苯乙烯-乙烯-丁烯-苯乙烯嵌段共聚物（SEBS）具有优异的力学性能和耐老化性，因此在热塑性固体推进剂中具有良好的应用前景。增塑剂的选择是热塑性固体推进剂配方设计的关键之一。增塑剂与聚合物的相容性决定了增塑剂使聚合物分子链段塑性化的能力。在此，研究了四种增塑剂与SEBS的相容性，结果表明SEBS与这四种增塑剂的相容性顺序为SEBS/WO＞SEBS/DOS＞SEBS/DEP＞SEBS/TA。
通过Materials Studio 8.0使用分子动力学（MD）方法模拟了SEBS粘合剂与增塑剂三醋精（TA）、邻苯二甲酸二乙酯（DEP）、癸二酸二辛酯（DOS）和26#工业白油（WO）的物理相容性，并通过实验验证了模拟结果。结果表明，通过分析溶解度参数、径向分布函数和共混物混溶性模拟，可以综合评估SEBS与这些增塑剂的相容性。
