| 含能增塑剂和NPBA对粘合剂-HMX相互作用影响的分子动力学模拟 |
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| 引用本文： | 虞振飞,姚维尚,谭惠民,崔国良. 含能增塑剂和NPBA对粘合剂-HMX相互作用影响的分子动力学模拟[J]. 北京理工大学学报, 2016, 36(S1): 39-41 |
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| 作者姓名： | 虞振飞 姚维尚 谭惠民 崔国良 |
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| 作者单位： | 北京理工大学 材料学院, 北京 100081,北京理工大学 材料学院, 北京 100081,北京理工大学 材料学院, 北京 100081,航天科技集团科技委, 北京 100048 |
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| 摘 要： | 为研究含能增塑剂和中性高分子键合剂（NPBA）对粘合剂-HMX（奥克托今）相互作用的影响，运用分子模拟软件Materials Studio进行了分子动力学模拟计算.根据文献中所举的应用实例，搭建了相应的粘合剂-含能增塑剂-NPBA-HMX微观模型，计算了各个组分之间的结合能E和径向分布函数（RDF）.计算得到的结合能表明，含能增塑剂将削弱粘合剂与HMX之间的相互作用，而NPBA可以增强这种相互作用，其效果优于NC.
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| 关 键 词： | 固体推进剂 粘合剂 含能增塑剂 分子动力学模拟 结合能 径向分布函数 |
| 收稿时间： | 2016-03-26 |
Molecular Dynamics Simulation of Interaction Between Binder and HMX Affected by Energetic Plasticizers and Neutral Polymeric Bonding Agents |
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| YU Zhen-fei,YAO Wei-shang,TAN Hui-min and CUI Guo-liang. Molecular Dynamics Simulation of Interaction Between Binder and HMX Affected by Energetic Plasticizers and Neutral Polymeric Bonding Agents[J]. Journal of Beijing Institute of Technology(Natural Science Edition), 2016, 36(S1): 39-41 |
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| Authors: | YU Zhen-fei YAO Wei-shang TAN Hui-min CUI Guo-liang |
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| Affiliation: | School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China,School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China,School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China and China Aerospace Science and Technology Corporation, Beijing 100048, China |
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| Abstract: | Accelrys materials studio was used to simulate interaction between binder and HMX which was affected by energetic plasticizers and neutral polymeric bonding agents (NPBA). Micro-scale model of related binder-energetic plasticizer-NPBA-HMX was established according to examples in literature. Binding energy and radial distribution function (RDF) profile was calculated. It showed that energetic plasticizer weaken interactions between binder and HMX, while NPBA enhances the interaction so that its performance is better than nitrocellulose (NC). The simulation data are consistent with the reported experimental results of mechanical properties. This work can supply references for application of NPBA in high energy solid propellant. |
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| Keywords: | solid propellant binder energetic plasticizer molecular dynamics simulation binding energy radial distribution function |
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