Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methyloxetane plastic bonded explosives

Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model

“…47 First, the Polak-Ribiere variation in the conjugate gradient (CG) approach is used to conduct geometric optimization of the NTO/HMX mixed system to achieve overall energy minimization. 21 The NTO/HMX mixture reached an equilibrium state. Using the uniform velocity distributor, a stable and randomly generated starting velocity is assigned to each atom in the system; the system then relaxes for ten picoseconds and is subjected to the canonical ensemble (NVT).…”

“…[16][17][18][19] What is even more conspicuous is that NTO is also a prominent component of plastic-bonded explosives (PBXs). 20,21 For example, B2214 (12% HMX, 72% NTO, and 16% HTPB), a formulation commonly used in France, successfully maintained a balance between energy and sensitivity and reached the IM standard. As a representative of high-energy density compounds (HEDCs), octahedro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) is the best high explosive with comprehensive performance at present.…”

Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly- NIMMO-based plastic bonded explosive

“…The initial decomposition reaction of most HMX molecules is that NO 2 falls off from the C-N heterocyclic ring, as shown in Eq. ( 5) to (7), and the initial decomposition reaction of Poly-NIMMO molecules is that NO 2 falls off from the C chain, which has been proved to be correct [16, 24,37]. The difference is that in HMX/Poly-NIMMO mixed system, there will be a nitro transfer reaction between them, that is, NO 2 on HMX will be transferred to OH group on Poly-NIMMO, and it will fall off in the form of HNO 2 , as shown in Eq.…”

“…The thermolysis behavior and interaction of NTO/Poly-NIMMO have been thoroughly investigated by Yuan et al [24], using rst principles and several other methodologies. They also discovered that Poly-NIMMO will create hydrogen bonds with NTO even when there is just a slight connection between the two substances.…”

“…The Polak-Ribiere conjugate gradient (CG) technique is used for the geometric optimization of the PBX system, with the following convergence criteria: energy stop tolerance of 10 − 7 and force stop tolerance of 10 − 9 kcal•mol − 1 •Å −1 . Through this approach, it is possible to acquire the PBX structure with the lowest energy [24][25][26]. The temperature of the subsequent relaxation environment is determined to be 298 K, and the time step for the NVT-MD and NPT-MD simulations is 0.1 fs (the duration is 10 ps).…”