Molecular dynamics simulations for 5,5 '-bistetrazole-1,1 '-diolate (TKX-50) and its PBXs

Yu Yuehai; Chen Shusen; Li Xin; Zhu Jiaping; Liang Hui; Zhang Xiaoxin; Shu Qinghai

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Molecular dynamics simulations for 5,5 '-bistetrazole-1,1 '-diolate (TKX-50) and its PBXs

机译：分子动力学模拟5,5'-bistrozole-1,1' - 二醇（TKX-50）及其PBX

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Molecular dynamics has been carried out to simulate the well-known new explosive compound 5,5'-bistetrazole-1,1'-diolate (TKX-50) and TKX-50 based polymer bonded explosives (PBXs) with four kinds of polymer binders, such as, fluorine (F-2311), fluorine resin (F-2641), polyethylene glycol (PEG) and ethylene-vinyl acetate copolymer (EVA). The isotropic mechanical properties (tensile modulus, bulk modulus, shear modulus and Poisson's ratio), moldability, and bonding energy are reported for first time for TKX-50 crystal and TKX-50 based PBXs. The mechanical properties of the explosive can be effectively raised by adding polymer binders in small amounts and the ability of different polymer binders improving the plasticity of TKX-50 in the increasing order PEG > EVA > F-2641 = F-2311. The moldability of TKX-50 based PBXs is better than that of pure TKX-50, and the increasing order is PEG > EVA > F-2311 > F-2641. The interaction between each of the crystalline surfaces and each of the polymers is different, the order of the abilities of different binders to combine TKX-50 crystal decreases as follows: F-2311 > PEG approximate to F-2641 > EVA. The calculated detonation performances for pure TKX-50 and TKX-50 based PBXs show that both of them are comparable with those of HMX. Ultimately, as for the four polymer binders, PEG is considered the best one for explosive TKX-50.

机译：已经进行了分子动力学以模拟着众所周知的新型炸药化合物5,5'-双四唑-1,1'-二硫酸盐（TKX-50）和TKX-50的聚合物键合炸药（PBXS），具有四种聚合物粘合剂，例如氟（F-2311），氟树脂（F-2641），聚乙二醇（PEG）和乙烯 - 乙酸乙烯酯共聚物（EVA）。对于TKX-50晶体和TKX-50基于TKX-50的PBX，报告了各向同性机械性能（拉伸模量，散装量，剪切模量，可模塑性和粘合能量。通过在少量添加聚合物粘合剂和不同的聚合物粘合剂在增加的顺序PEG> EVA> F-2641 = F-2311中加入不同聚合物粘合剂的能力，可以有效地提高炸药的机械性能。基于TKX-50的PBX的可模塑性优于纯TKX-50的可模塑性，并且越来越多的顺序是PEG> EVA> F-2311> F-2641。每个结晶表面和每个聚合物之间的相互作用是不同的，不同粘合剂与结合TKX-50晶体相结合的能力的顺序如下：F-2311> PEG近似到F-2641> EVA。纯TKX-50和TKX-50的PBX的计算爆轰性能表明它们两者与HMX相当。最终，对于四种聚合物粘合剂，PEG被认为是用于爆炸性TKX-50的最佳选择。

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《RSC Advances》 |2016年第24期|共8页
作者
Yu Yuehai; Chen Shusen; Li Xin; Zhu Jiaping; Liang Hui; Zhang Xiaoxin; Shu Qinghai;
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Beijing Inst Technol Sch Mat Sci &

Engn Beijing 100081 Peoples R China;

Beijing Inst Technol Sch Mat Sci &

Engn Beijing 100081 Peoples R China;

Beijing Inst Technol Sch Mat Sci &

Engn Beijing 100081 Peoples R China;

Beijing Inst Technol Sch Mat Sci &

Engn Beijing 100081 Peoples R China;

Beijing Inst Technol Sch Mat Sci &

Engn Beijing 100081 Peoples R China;

Beijing Auxin Chem Techonol Ltd Beijing 100040 Peoples R China;

Beijing Inst Technol Sch Mat Sci &

Engn Beijing 100081 Peoples R China;

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1. Molecular dynamics simulations for 5,5 '-bistetrazole-1,1 '-diolate (TKX-50) and its PBXs [J] . Yu Yuehai, Chen Shusen, Li Xin, RSC Advances . 2016,第24期

机译：分子动力学模拟5,5'-bistrozole-1,1' - 二醇（TKX-50）及其PBX
2. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations [J] . An Qi, Cheng Tao, Goddard William A. III, The journal of physical chemistry, C. Nanomaterials and interfaces . 2015,第4期

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3. Additives Effects on Crystal Morphology of Dihydroxylammonium 5,5MODIFIER LETTER PRIME-Bistetrazole-1,1MODIFIER LETTER PRIME-diolate by Molecular Dynamics Simulations [J] . Xiong Shu-Ling, Chen Shu-Sen, Jin Shao-Hua, Journal of Energetic Materials . 2016,第1a4期

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4. Thermal hazard analysis of dihydroxylammonium 5,5?-bistetrazole-1,1?-diolate (TKX-50) [C] . Hu Niu, Shusen Chen, Shaohua Jin, North American Thermal Analysis Society conference . 2018

机译：5,5′-双四唑-1,1′-二醇二羟基铵（TKX-50）的热危害分析
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7. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations [O] . An Qi, Cheng Tao, Goddard William A. III, 2015

机译：TKX-50（5,5'-双（四唑）-,, 1'-二醇盐二羟基铵）单晶的各向异性冲击敏感性和冲击诱导的可塑性：来自大规模的分子动力学模拟
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Molecular dynamics simulations for 5,5 '-bistetrazole-1,1 '-diolate (TKX-50) and its PBXs

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