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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (19): 2233-2238. 上一篇    下一篇

研究论文

端羟基聚丁二烯/增塑剂共混物相容性的分子动力学模拟和介观模拟

赵贵哲a,b    冯益柏c    付一政a,b    兰艳花a,b   刘亚青*,a,b   

  1. (a中北大学山西省高分子复合材料工程技术研究中心 太原 030051) (b中北大学材料科学与工程学院 太原 030051) (c中国兵器内蒙古第一机械集团公司 包头 014032)
  • 投稿日期:2009-03-16 修回日期:2009-05-31 发布日期:2009-07-17
  • 通讯作者: 付一政 E-mail:yizhengfu81@163.com
  • 基金资助:

    国防973(61338)；中北大学青年科学基金；山西省研究生优秀创新项目资助项目

Molecular Dynamic Simulations and Mesoscopic Dynamic Simulations on the Compatibility of HTPB/Plasticizer Blends

Zhao, Guizhe a,b     Feng, Yibo c    Fu, Yizheng a,b    Lan, Yanhua a,b    Liu, Yaqing *,a,b   

  1. (a Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051) (b College of Materials and Science Engineering, North University of China, Taiyuan 030051) (c Inner Mongolia First Machinery Group Corporation, Baotou 014032)
  • Received:2009-03-16 Revised:2009-05-31 Published:2009-07-17

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应用分子动力学(MD)和介观动力学(MesoDyn)模拟方法对固体推进剂中端羟基聚丁二烯(HTPB)与增塑剂癸二酸二辛酯(DOS)、硝化甘油(NG)的相容性进行了研究. 采用MD模拟方法在COMPASS力场下, 对纯物质、HTPB/增塑剂共混物的密度、内聚能密度、溶度参数和共混物分子间的Flory-Huggins作用参数及结合能等进行了模拟计算, 通过比较溶度参数差值(Δδ)的大小、模拟前后体系密度变化情况均可以预测HTPB与增塑剂的相容性, 结合能的分析揭示了HTPB/增塑剂共混物组分间的相互作用及本质. 将Flory-Huggins作用参数转化为MesoDyn模拟的输入参数, 采用MesoDyn模拟方法对HTPB/增塑剂共混体系的介观形貌与动力学演变过程进行了研究, 通过模拟得到的等密度图、自由能密度和有序度参数等可以判断共混体系的相容性. MD和MesoDyn模拟结果均表明: HTPB/DOS属于相容体系, 而HTPB/NG属于不相容体系, 其结论与实验结果一致.

关键词: 端羟基聚丁二烯, 增塑剂, 相容性, 分子动力学模拟, 介观动力学模拟

The compatibilities of polymer binder hydroxyl-terminated polybutadiene (HTPB) with plasticizer dioctyl sebacate (DOS), nitroglycerine (NG) of solid propellants were simulated by molecular dynamics (MD) simulations and mesoscopic dynamics (MesoDyn) simulations. Density, cohesive energy density (CED) and solubility parameters (δ) of pure substances and HTPB/Plasticizer blends, Flory-Huggins (χ) interaction parameters and binding energies between the system components were calculated by MD simulations with the COMPASS force field. By comparing the difference in the solubility parameter values (Δδ) and the change of density, the compatibility of the polymer binder with the plasticizer could be predicted, the HTPB/plasticizer interaction and its essence were clarified by calculating binding energy. χ interaction parameters calculated from MD simulations were converted into MesoDyn input parameters, the mesoscale morphologies of blends and the dynamic evolution process of the system were investigated by MesoDyn simulations, and the compatibility could be predicted by analyzing isosurface of the density fields, order parameters and free energy density. Results show that HTPB/DOS is a miscible system but HTPB/NG is not miscible, and the predictions agreed well with experimental observations.

Key words: binder hydroxyl-terminated polybutadiene (HTPB), plasticizer, compatibility, molecular dynamics simulation, mesoscopic dynamics simulation

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