ABSTRACT Molecular dynamics (MD) simulation has been used to investigate the new explosive 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate] carbohydrazide salt (CBNT) and its polymer-bonded explosives (PBXs) with polymethyl methacrylate (PMMA), polyisobutylene (PIB), cellulose acetate butyrate (CAB) and polyurethane (Estane 5703). The binding energy, isotropic mechanical properties (tensile modulus, bulk modulus, shear modulus, and Poisson’s ratio) and moldability are reported for CBNT and its based PBXs. Moreover, the detonation parameters (detonation velocity, detonation pressure, detonation temperature, and detonation heat) of CBNT and CBNT-based PBXs are calculated using EXPLO5. The binding energy between each of the crystalline surfaces and each polymer is different, of which the descending order is CBNT/CAB > CBNT/Estane5703 > CBNT/PMMA > CBNT/PIB. The obtained mechanical properties results indicate that the mechanical properties of the CBNT can be effectively improved by adding a tiny amount of polymer binders and the ability of different polymer binders improving the plasticity and moldability of CBNT in the descending order of Estane 5703 > CAB > PMMA > PIB. The calculated detonation performances show that when 5% binders are added, the detonation velocity and detonation pressure of PBXs are lower than those of pure CBNT, of which the detonation velocity is higher than 8500 m/s and the detonation pressure is higher than 26 GPa. Due to the high enthalpy of formation, the detonation temperature and detonation heat of CBNT/CAB are larger than those of pure CBNT.

中文翻译：

---

5,5'-dinitramino-3,3'-bi[1,2,4-triazolate]carbohydrazide salt (CBNT)及其PBXs的分子动力学研究和爆轰参数计算

摘要 分子动力学 (MD) 模拟已被用于研究新型炸药 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate]carbohydrazide salt (CBNT) 及其聚合物键合炸药 (PBXs)聚甲基丙烯酸甲酯 (PMMA)、聚异丁烯 (PIB)、醋酸丁酸纤维素 (CAB) 和聚氨酯 (Estane 5703)。报告了 CBNT 及其基 PBX 的结合能、各向同性机械性能（拉伸模量、体积模量、剪切模量和泊松比）和可塑性。此外，使用 EXPLO5 计算了 CBNT 和基于 CBNT 的 PBX 的爆轰参数（爆速、爆压、爆轰温度和爆轰热）。每个结晶表面与每个聚合物之间的结合能不同，其降序为CBNT/CAB > CBNT/Estane5703 > CBNT/PMMA > CBNT/PIB。所得力学性能结果表明，加入微量聚合物粘结剂可以有效提高CBNT的力学性能，不同聚合物粘结剂对CBNT塑性和成型性的提高能力依次为Estane 5703 > CAB > PMMA > PIB。计算爆轰性能表明，当加入5%的粘结剂时，PBXs的爆速和爆压低于纯CBNT，其中爆速高于8500 m/s，爆压高于26 GPa . 由于生成焓高，CBNT/CAB 的爆轰温度和爆轰热比纯 CBNT 大。所得力学性能结果表明，加入微量聚合物粘结剂可以有效提高CBNT的力学性能，不同聚合物粘结剂对CBNT塑性和成型性的提高能力依次为Estane 5703 > CAB > PMMA > PIB。计算爆轰性能表明，当加入5%的粘结剂时，PBXs的爆速和爆压低于纯CBNT，其中爆速高于8500 m/s，爆压高于26 GPa . 由于生成焓高，CBNT/CAB 的爆轰温度和爆轰热比纯 CBNT 大。所得力学性能结果表明，加入微量聚合物粘结剂可以有效提高CBNT的力学性能，不同聚合物粘结剂对CBNT塑性和成型性的提高能力依次为Estane 5703 > CAB > PMMA > PIB。计算爆轰性能表明，当加入5%的粘结剂时，PBXs的爆速和爆压低于纯CBNT，其中爆速高于8500 m/s，爆压高于26 GPa . 由于生成焓高，CBNT/CAB 的爆轰温度和爆轰热比纯 CBNT 大。