| HTPB与增塑剂相容性评价的分子动力学模拟 |
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| 引用本文： | 兰艳花,刘亚青,付一政.HTPB与增塑剂相容性评价的分子动力学模拟[J].含能材料,2010,18(1):42-46. |
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| 作者姓名： | 兰艳花 刘亚青 付一政 |
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| 作者单位： | 中北大学山西省高分子复合材料工程技术研究中心,山西,太原,030051 |
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| 基金项目： | 国家重大基础研究发展计划(973-61338)，中北大学青年科学基金和山西省研究生优秀创新资助项目 |
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| 摘 要： | 为评价端羟基聚丁二烯(HTPB)与增塑剂相容性的优劣,采用分子动力学(MD)模拟方法对纯HTPB、增塑剂癸二酸二辛酯(DOS)、己二酸二辛酯(DOA)、邻苯二甲酸二丁酯(DBP)、邻苯二甲酸二辛酯(DOP)及HTPB与增塑剂组成的共混物的密度、结合能和径向分布函数等进行了计算。结果表明:比较纯物质溶度参数差值(Δδ)的大小,共混物密度增加值,结合能及分子间径向分布函数值大小均可以得出增塑剂相容性优劣次序为HTPB/DOSHTPB/DOAHTPB/DOPHTPB/DBP。
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| 关 键 词： | 高分子物理 端羟基聚丁二烯（HTPB） 增塑剂 相容性 分子动力学模拟 径向分布函数 |
| 收稿时间： | 5/5/2009 12:00:00 AM |
| 修稿时间： | 2009/6/11 0:00:00 |
Molecular Dynamics Simulation on Compatible Evaluation of HTPB and Plasticizers Blends |
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| LAN Yan-hu,LIU Ya-qing and FU Yi-zheng.Molecular Dynamics Simulation on Compatible Evaluation of HTPB and Plasticizers Blends[J].Chinese Journal of Energetic Materials,2010,18(1):42-46. |
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| Authors: | LAN Yan-hu LIU Ya-qing and FU Yi-zheng |
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| Affiliation: | Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051, China;Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051, China;Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051, China |
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| Abstract: | The density,binding energy and radical distribution function of HTPB/plasticizers blends and binder hydroxyl-terminated polybutadiene (HTPB),and plasticizer dioctyl sebacate (DOS),dioctyl adipate (DOA),dibutyl phthalate (DBP),dioctylphthalate (DOP) were calculated by molecular dynamics simulation (MD) for evaluating compatibility of HTPB and plasticizers. The results show that Δδ value of pure substance,the density added value,binding energy and radical distribution function value,the compatibility of HTPB and plasticizers can be obtained,and the order of compatibility are as follows: HTPB/DOS>HTPB/DOA>HTPB/DOP>HTPB/DBP. |
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| Keywords: | polymer physics hydroxyl-terminated polybutadiene (HTPB) plasticizer compatibility molecular dynamics simulation radial distribution function |
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