Wang Shenghui, Mu Xiaogang, Luo Yiming, Ju Ronghui, Wang Xuanjun, Ma Haixia, Xiao Jijun
Zhijian Laboratory, Rocket Force University of Engineering, Xi'an 710025, China.
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
Molecules. 2025 Apr 8;30(8):1665. doi: 10.3390/molecules30081665.
3,4-Dinitrofurazanfuroxan (DNTF) is characterized by its high energy, high detonation velocity, strong explosive power, and small critical diameter for detonation. However, its practical application is limited by poor thermal stability and mechanical properties. In this study, the polymeric desensitizer fluororubber (F2603) was introduced as a binder to enhance the overall performance of DNTF. Molecular dynamics (MD) simulations were used to investigate the thermal stability (trigger bond length and cohesive energy density (CED)) and mechanical properties, including elastic coefficient (), tensile modulus (), bulk modulus (), shear modulus (), Cauchy pressure (), and Poisson's ratio, for both pure DNTF (1 1 1) and DNTF (1 1 1)/F2603 composite systems at varying temperatures. The thermal stability was further experimentally investigated using differential scanning calorimetry (DSC) technique. The results demonstrated that the addition of F2603 leads to a shorter trigger bond length, higher CED, and a 7.2 kJ·mol increase in activation energy (Ea), indicating improved thermal stability. Additionally, mechanical property simulations indicated that F2603 decreased the , , and of DNTF while increasing the K/G ratio, suggesting enhanced mechanical toughness. These studies have important implications for the formulation design and practical application of DNTF and its composites.
3,4-二硝基呋咱基氧化呋咱（DNTF）具有能量高、爆速快、爆炸威力大、爆轰临界直径小等特点。然而，其实际应用受到热稳定性和机械性能差的限制。在本研究中，引入聚合物脱敏剂氟橡胶（F2603）作为粘结剂以提高DNTF的整体性能。采用分子动力学（MD）模拟研究了纯DNTF（1 1 1）和DNTF（1 1 1）/F2603复合体系在不同温度下的热稳定性（引发键长度和内聚能密度（CED））以及机械性能，包括弹性系数（）、拉伸模量（）、体积模量（）、剪切模量（）、柯西压力（）和泊松比。使用差示扫描量热法（DSC）技术进一步对热稳定性进行了实验研究。结果表明，添加F2603导致引发键长度缩短、CED升高，活化能（Ea）增加7.2 kJ·mol，表明热稳定性得到改善。此外，机械性能模拟表明，F2603降低了DNTF的 、 和 ，同时提高了K/G比，表明机械韧性增强。这些研究对DNTF及其复合材料的配方设计和实际应用具有重要意义。
