| 聚醋酸乙烯酯与黑索今体系的分子动力学模拟 |
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| 引用本文： | 王泽清,余咸旱,刘威,高登学,郝尧刚,张璇,陈厚和. 聚醋酸乙烯酯与黑索今体系的分子动力学模拟[J]. 爆破器材, 2019, 48(5): 6-11. DOI: 10.3969/j.issn.1001-8352.2019.05.002 |
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| 作者姓名： | 王泽清 余咸旱 刘威 高登学 郝尧刚 张璇 陈厚和 |
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| 作者单位： | 南京理工大学化工学院,江苏南京,210094;甘肃银光化学工业集团有限公司,甘肃白银,730900 |
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| 摘 要： | 聚醋酸乙烯酯(PVAc)与黑索今(RDX)的界面相互作用会直接影响RDX的表面包覆效果，因此，在原子、分子层次研究其作用方式，可以发现相互作用机制。利用分子动力学模拟方法，以径向分布函数描述组分间相互作用的方式；研究不同温度下PVAc与RDX晶面的相互作用，并计算PVAc在RDX晶体表面的扩散速率。结果表明,在298~353 K温度下，PVAc与RDX的结合能随温度升高略有降低；通过对有效各向同性模量和柯西压的分析得到，加入PVAc能够有效改善RDX的力学性能。此外，在343 K的温度下，PVAc在RDX表面的扩散速率最大，体系的力学性能最为优异。
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| 关 键 词： | 分子动力学 黑索今 结合能 力学性能 |
Molecular Dynamics Simulation of PVAc and RDX |
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| WANG Zeqing①,YU Xianhan②,LIU Wei①,GAO Dengxue②,HAO Yaogang②,ZHANG Xuan②,CHEN Houhe①. Molecular Dynamics Simulation of PVAc and RDX[J]. Explosive Materials, 2019, 48(5): 6-11. DOI: 10.3969/j.issn.1001-8352.2019.05.002 |
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| Authors: | WANG Zeqing① YU Xianhan② LIU Wei① GAO Dengxue② HAO Yaogang② ZHANG Xuan② CHEN Houhe① |
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| Affiliation: | ①School of Chemical Engineering, Nanjing University of Science and Technology (Jiangsu Nanjing, 210094) ②Gansu Yinguang Chenmistry Corporation (Gansu Baiyin, 730900) |
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| Abstract: | Interfacial interaction between polyvinyl acetate (PVAc) and hexogen (RDX) directly affects the surface coating effect. Therefore, the interaction mechanism can be found by studying its mode of action at the atomic and molecular level. Molecular dynamics simulation method was used to describe the interaction between components by radial distribution function. Interaction between PVAc and RDX crystal planes at different temperatures was studied, and diffusion rate of PVAc on the surface of RDX crystal was calculated. The results show that binding energy of PVAc and RDX decreases slightly with the increase of temperature at 298-353 K. By analyzing the effective isotropic modulus and Cauchy pressure, it has been found that PVAc can effectively improve the mechanical properties of RDX. In addition, at the temperature of 343 K, diffusion rate of PVAc on the surface of RDX is the largest, and the mechanical properties of the system are the most excellent. |
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| Keywords: | molecular dynamics hexogen binding energy mechanical properties |
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