关于SEBS/增塑剂混合系统物理兼容性的分子动力学研究
Weilu Yang1, Xu Chen1, Xiuduo Song2
1Xi'an Modern Chemistry Research Institute, Xi'an, 710065, China.
Journal of molecular modeling
|July 30, 2024
概括
评估了 styrene-ethylene-butylene-styrene块共聚合物 (SEBS) 与四种可塑剂的兼容性. 白油 (WO) 显示出最好的兼容性,对于开发先进的热塑性固体推进剂至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物化学 聚合物化学
背景情况:
- 热塑性弹性体 styrene-ethylene-butylene-styrene块共聚合物 (SEBS) 提供出色的机械性能和耐老化性能.
- 对于热塑性固体推进剂而言,SEBS是一种有前途的材料.
- 选择可塑剂对于推进剂配方和聚合物兼容性至关重要.
研究的目的:
- 调查四种不同的增塑剂与SEBS的兼容性.
- 为了确定基于SEBS的热塑性固体推进剂的最佳塑化剂.
主要方法:
- 使用材料工作室8.0.0进行分子动力学 (MD) 模拟.
- 对三素 (TA),二甲基甲酸 (DEP),二甲基脂酸盐 (DOS) 和白油 (WO) 的物理兼容性进行了评估.
- 模拟结果经过实验验证.
主要成果:
- 塑化剂与 SEBS 的兼容性顺序被确定为 SEBS/WO > SEBS/DOS > SEBS/DEP > SEBS/TA.
- 溶解度参数,辐射分布函数和混合可变性模拟用于评估.
- 实验验证证实了模拟发现.
结论:
- 该研究成功地建立了可塑化剂与SEBS的兼容性排名.
- 白油 (WO) 在测试的可塑化剂中显示出与SEBS的优越兼容性.
- 这些发现对于优化基于SEBS的热塑性固体推进剂配方至关重要.
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