高致密球形黑索今晶体结构对高聚物粘结炸药安全性能的影响

doi:10.3969/j.issn.1000-1093.2020.03.008

兵工学报 ›› 2020, Vol. 41 ›› Issue (3): 481-487.doi: 10.3969/j.issn.1000-1093.2020.03.008

高致密球形黑索今晶体结构对高聚物粘结炸药安全性能的影响

秦金凤¹，赵雪¹，钱华²，芮久后¹

（1.北京理工大学爆炸科学与技术国家重点实验室，北京 100081； 2.南京理工大学化工学院，江苏南京 210094）

收稿日期:2019-04-24 修回日期:2019-04-24 上线日期:2020-05-11
通讯作者: 赵雪（1984—），女，讲师，博士 E-mail:zhaoxue@bit.edu.cn
作者简介:秦金凤（1995—），女，硕士研究生。E-mail:709230231@qq.com
基金资助:
中央高校基本科研业务费专项项目（2017年）

Effect of Crystal Structure of High Density Spherical RDX on Safety Performance of PBX

QIN Jinfeng¹， ZHAO Xue¹， QIAN Hua²， RUI Jiuhou¹

(1.State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China；2.School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China)

Received:2019-04-24 Revised:2019-04-24 Online:2020-05-11

摘要/Abstract

摘要： 为探索炸药晶体结构对其安全性能的影响，通过分子动力学模拟和实验相结合的方法开展高致密球形黑索今（RDX）晶体结构对高聚物粘结炸药（PBX）安全性能影响的研究。采用X射线单晶衍射测试高致密球形RDX的晶体结构，并根据晶体结构数据，通过分子动力学模拟方法对比高致密球形RDX和普通RDX基PBX的安全性能。为验证分子动力学模拟结果的准确性，制备以高致密球形RDX和普通RDX为基的浇注PBX，采用直接起爆法和卡片式隔板法测试浇注PBX的雷管感度和冲击波感度。分子动力学模拟与实验结果表明：高致密球形RDX是内部缺陷少、形状趋于球形的单晶体，晶胞密度较普通RDX提高2.6%；高致密球形RDX基PBX比普通RDX基PBX的结合能提高289.30 kJ/mol，内聚能密度提高0.022 kJ/cm³、引发键最大键长减小0.02 ，高致密球形RDX基PBX的安全性能更好；在配方比例相同条件下，高致密球形RDX基浇注PBX的雷管感度和冲击波感度比普通RDX基PBX确实有所降低，与分子动力学模拟结果相符，验证了模拟计算的准确性。

关键词: 高致密球形黑索今, 高聚物粘结炸药, 晶体结构, 分子动力学模拟, 炸药感度

Abstract: The effect of crystal structure of high density spherical RDX on the safety of PBX was studied by molecular dynamics simulation and experiment. The crystal structure of high density spherical RDX was measured by X-ray single crystal diffraction. Then based on the crystal structure data, the safety performances of high density spherical RDX-based PBX and ordinary RDX-based PBX were compared by molecular dynamics simulation. To verify the accuracy of molecular dynamics simulation results, the casting PBX explosives based on high density spherical RDX and ordinary RDX were prepared. The detonator sensitivity and shock wave sensitivity of the casting PBX were tested by using direct detonation method and card separator method. Molecular dynamics simulated and experimental results show that the high density spherical RDX is a monocrystal with few internal defects and spherical shape, and its cell density is 2.6% higher than that of ordinary RDX. The binding energy of high density spherical RDX-based PBX is 289.30 kJ·mol^-1 higher than that of ordinary RDX-based PBX, the cohesive energy density is increased by 0.022 kJ·cm^-3, and the maximum bond length of the induced bond is reduced by 0.02 , indicating that it has lower sensitivity. For the same formula, the detonator sensitivity and shock wave sensitivity of the high density spherical RDX-based PBX are lower than those of the ordinary RDX-based PBX, which is consistent with the results of molecular dynamics simulation. The simulated results were verified to be accurate.Key

Key words: highdensitysphericalRDX, polymerbondedexplosive, crystalstructure, moleculardynamicssimulation, explosivesensitivity

中图分类号:

秦金凤，赵雪，钱华，芮久后. 高致密球形黑索今晶体结构对高聚物粘结炸药安全性能的影响[J]. 兵工学报, 2020, 41(3): 481-487.

QIN Jinfeng， ZHAO Xue， QIAN Hua， RUI Jiuhou. Effect of Crystal Structure of High Density Spherical RDX on Safety Performance of PBX[J]. Acta Armamentarii, 2020, 41(3): 481-487.

参考文献

［1］杭贵云, 余文力, 王涛, 等.奥克托今/3-硝基-1,2,4唑-5-酮共晶炸药晶体缺陷的分子动力学研究[J]. 兵工学报, 2019,40(1):49-57.
HANG G Y, YU W L, WANG T, et al. Molecular dynamics study on the crystal defects of octoquinic/3-nitro-1,2,4oxa-5-one eutectic explosives[J]. Acta Armamentarii, 2019,
40(1): 49-57.（in Chinese）
[2］ KUMAR M, LADYMAN M K, MAI N, et al. Release of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) from polymer-bonded explosives (PBXN-109) into water by artificial weathering[J]. Chemosphere, 2017, 169:604-608.
[3］ JANGID S K, SINGH M K, SOLANKI V J, et al. 1,3,5-trinitroperhydro-1,3,5-triazine(RDX)-based sheet explosive formulation with a hybrid binder system[J]. Propellants, Explosives, Pyrotechnics, 2016, 41(2):377-382.
[4］米向超, 胡立双, 陈毅峰. 黑索今工业生产技术进展[J].当代化工研究, 2013(8):26-29.
MI X C, HU L S, CHEN Y F. Progress in industrial production technology of RDX[J]. Modern Chemical Research, 2013(8):26-29. (in Chinese)
[5］ LIU J, BAO X Z, RONG Y B, et al. Preparation of nano-RDX-based PBX and its thermal decomposition properties[J]. Journal of Thermal Analysis and Calorimetry, 2018, 131(3):2693-2698.
[6］芮久后, 赵雪. 高致密球形黑索今晶体的制备和性能[J].兵工学报, 2013, 34(1):41-44.
RUI J H, ZHAO X. Preparation and properties of high density spherical RDX crystals[J].Acta Armamentarii, 2013, 34(1):41-44. (in Chinese)
[7］ SIVIOUR C R, GIFFORD M J, WALLEY S M.Particle size effects on the mechanical properties of a polymer bonded explosive[J]. Journal of Materials Science, 2004, 39(4):1255-1258.
[8］花成, 舒远杰, 吴博, 等. RDX与D-RDX基PBX炸药撞击安全性研究[J]. 含能材料, 2010, 18(5):497-500.
HUA C, SHU Y J, WU B, et al. Study on the impact safety of RDX and D-RDX based PBX explosives[J]. Chinese Journal of Energetic Materials, 2010, 18(5): 497-500. (in Chinese)
[9］李松远. RDX及其缺陷晶体和它们为基PBXs的MD模拟[D]. 南京:南京理工大学, 2012.
LI S Y. MD simulation of RDX and its defect crystals and their PBXs [D]. Nanjing:Nanjing University of Science and Technology,2012. (in Chinese)

[10］ JAIDANN M, LUSSIER L S, BOUAMOUL A, et al. Effects of interface interactions on mechanical properties in RDX-based PBXs HTPB-DOA:molecular dynamics simulations[C]∥Proceedings of International Conference on Computational Science.Berlin,Germany: Springer-Verlag, 2009:131-140.
[11］ XIAO J J, ZHAO L, ZHU W, et al. Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs[J]. Science China: Chemistry, 2012, 55(12):2587-2594.
[12］ CHOI C S,PRINCE E.The crystal structure of cyclotrimethylenetrinitramine[J].Acta Crystallographica. Section by Structare Science, 1972, 28(9): 2857-2862.
[13］付一政, 刘亚青, 兰艳花. 端羟基聚丁二烯/增塑剂共混物相容性的分子动力学模拟[J]. 物理化学学报, 2009, 25(7):1267-1272.
FU Y Z, LIU Y Q, LAN Y H. Molecular dynamics simulation of compatibility of hydroxyl-terminated polybutadiene/plasticizer blends[J]. Acta Physico-Chimica Sinica, 2009, 25(7):1267-1272. (in Chinese)
[14］许晓娟, 肖继军, 黄辉, 等. ε-CL-20基PBX结构和性能的分子动力学模拟——HEDM理论配方设计初探[J]. 中国科学(B辑:化学), 2007,37(6):556-563.
XU X J, XIAO J J, HUANG H, et al. Molecular dynamics simulation of structure and properties of ε-CL-20 based PBX—a preliminary study on the design of HEDM theory formulation[J]. Science in China (Series B: Chemistry), 2007,37(6):556-563. (in Chinese)
[15］肖继军, 朱卫华, 朱伟, 等. 高能材料分子动力学[M]. 北京:科学出版社, 2013.
XIAO J J, ZHU W H, ZHU W, et al. Molecular dynamics of high energy materials[M]. Beijing: Science Press, 2013. (in Chinese)
[16］ BRILL B T, JAMES J K. Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives[J]. Chemical Reviews, 1993, 93：2667-2692.
[17］ ZHANG T L, HU R Z, XIE Y, et al. The estimation of critical temperatures of thermal explosion for energetic materials using non-isothermal DSC[J]. Thermochimica Acta, 1994, 244:171-176.

第41卷
第3期2020 年3月兵工学报ACTA
ARMAMENTARIIVol.41No.3Mar.2020

[1]	刘纯，欧卓成，段卓平，黄风雷. 动态加载下高聚物粘结炸药中椭圆孔洞坍塌引起的热点温度及其半经验解析表达[J]. 兵工学报, 2022, 43(1): 57-68.
[2]	白志玲，段卓平，黄风雷. 高聚物粘结炸药冲击起爆统计热点反应速率模型[J]. 兵工学报, 2021, 42(11): 2379-2387.
[3]	魏强，黄西成，陈刚，陈鹏万. 高聚物粘结炸药动态损伤破坏的数值刻画[J]. 兵工学报, 2019, 40(7): 1381-1389.
[4]	李潘，郝志明，刘永平，甄文强. 基于近场动力学非普通状态理论的高聚物粘结炸药损伤破坏模拟研究[J]. 兵工学报, 2018, 39(5): 893-900.
[5]	欧亚鹏，闫石，焦清介，郭学永，孙亚伦. 浇注高聚物粘结炸药的粘结剂体系设计及其应用研究[J]. 兵工学报, 2018, 39(1): 63-70.
[6]	王竟成，罗景润. 不同细观力学方法预测高聚物粘结炸药有效模量的比较[J]. 兵工学报, 2017, 38(6): 1106-1112.
[7]	崔云霄，陈鹏万，郭保桥， David A. Cendón，周忠彬. 基于内聚裂纹模型的高聚物粘结炸药模拟材料动态断裂行为研究[J]. 兵工学报, 2017, 38(12): 2379-2385.
[8]	齐晓飞，谢五喜，严启龙，刘庆，刘春. 中性聚合物键合剂与奥克托今的界面作用[J]. 兵工学报, 2017, 38(10): 1942-1949.
[9]	崔云霄，陈鹏万， David A. Cendón，戴开达，钟方平. 基于内聚裂纹模型的高聚物粘结炸药模拟材料动态巴西实验的数值模拟[J]. 兵工学报, 2016, 37(9): 1639-1645.
[10]	白志玲，段卓平，景莉，刘益儒，欧卓成，黄风雷. 飞片冲击起爆高能钝感高聚物粘结炸药的实验研究[J]. 兵工学报, 2016, 37(8): 1464-1468.
[11]	唐贤进，张丘，邹刚，吴松，刘维，尹锐. 基于径向基函数神经网络的高聚物粘结炸药切削表面粗糙度预测研究[J]. 兵工学报, 2014, 35(2): 200-206.
[12]	唐维1-3，魏智勇1，黄交虎1，刘维1，刘彤2，章定国3. 高聚物粘结炸药模拟材料的超声振动切削试验研究[J]. 兵工学报, 2013, 34(1): 30-35.
[13]	齐晓飞1，张晓宏1，李吉祯1，刘芳莉1，宋振伟1，张军平2. NC/NG共混体系的分子动力学模拟研究[J]. 兵工学报, 2013, 34(1): 93-99.
[14]	黄灿灿，李丽洁，陈树森，金韶华，袁柳，陈腾霄. 3-硝基-1，2，4-三唑-5-酮、1，1-二氨基-2，2-二硝基乙烯和黑索今对β-奥克托金晶体形貌影响的分子动力学模拟研究[J]. 兵工学报, 2010, 31(10): 1322-1326.
[15]	张丘，黄交虎，尹锐，唐维. 高聚物粘结炸药切削表面的细观形貌与形成机理[J]. 兵工学报, 2010, 31(10): 1337-1340.

高致密球形黑索今晶体结构对高聚物粘结炸药安全性能的影响

Effect of Crystal Structure of High Density Spherical RDX on Safety Performance of PBX

PDF

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价