Comparative study on the oily exudation of aluminized explosives containing EVA and F2603

IF 2.4 Q3 Computer Science Journal of Theoretical & Computational Chemistry Pub Date : 2020-12-01 DOI:10.1142/s0219633620500352
J. Tao, Xiaofeng Wang, K. Zhang
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Abstract

In order to compare the influence of binders on the oily exudation of cyclotrimethylenetrinitramine (RDX) based aluminized explosives, polyvinyl acetate (EVA) and copolymer of vinylidene fluoride and perfluoropropylene (F2603) were selected as binders, which are most commonly used in the press-packed explosives. Herein, the binding energies of wax with the components of RDX-based aluminized explosives containing EVA and F2603 were predicted. Then, the migration models of wax in EVA and F2603 were constructed respectively, and the migration rate of wax in two binders was also calculated. Finally, experimental verification was carried out for wax migration in the two aluminized explosives. The results show that the binding energies of wax with other components of RDX-based composite explosive are all positive, which indicates that the physical compatibility of RDX-based aluminized explosives containing EVA and F2603 is excellent. In addition, wax interacts with the other components of RDX-based explosives mainly via Van der Waals force. However, the binding strength of wax with RDX crystals and binders decreases with the increase of temperature. The type of binders has a great influence on the migration rate of wax, and the oily exudation rate of wax in F2603 is about 4 times than that in EVA both at 298 K and 344 K. Meanwhile, the polymer configuration greatly changes the migration rate of wax. The calculated results are in good agreement with the experimental results.
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含EVA和F2603的铝化炸药出油特性比较研究
为了比较不同粘结剂对环三甲基三胺(RDX)基铝化炸药的出油性能的影响,选择了压装炸药中最常用的粘结剂聚醋酸乙烯(EVA)和偏氟乙烯与全氟丙烯共聚物(F2603)作为粘结剂。在此基础上,预测了蜡与含EVA和F2603的rdx基铝炸药组分的结合能。然后分别构建了蜡在EVA和F2603中的迁移模型,并计算了蜡在两种粘结剂中的迁移速率。最后,对两种渗铝炸药的蜡迁移进行了实验验证。结果表明,蜡与rdx基复合炸药其他组分的结合能均为正,说明含EVA和F2603的rdx基铝化炸药的物理相容性较好。此外,蜡与rdx基炸药的其他组分主要通过范德华力相互作用。但随着温度的升高,蜡与RDX晶体和粘结剂的结合强度降低。粘结剂的种类对蜡的迁移速率影响较大,在298 K和344 K时,F2603中蜡的出油速率都是EVA的4倍左右。同时,聚合物的构型极大地改变了蜡的迁移速率。计算结果与实验结果吻合较好。
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来源期刊
CiteScore
1.70
自引率
0.00%
发文量
0
审稿时长
3 months
期刊介绍: The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.
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