RESUMEN
Molecular mechanics (MM) and molecular dynamics (MD) simulation method were applied to explore the impact of temperature (220-380 K) on the thermostability, sensitivity, and mechanical performance of RDX (1,3,5-trinitro-1,3,5-triazacyco-hexane)/HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) energetic cocrystal and mixture models. The mechanical property, the maximum trigger bond length ([Formula: see text]), binding energy, and cohesive energy density (CED) of the pure RDX, ß-HMX crystal, the cocrystal, and mixture models were acquired and compared. The results manifest that temperature has an important impact on the binding capacity between the components of the cocrystal and mixture. The binding energies decrease as the temperature rises, and the cocrystal has larger values than those of mixture. For all the models, the [Formula: see text] increases and the CEDs decrease with the rising temperature, implying that the sensitivity of the explosives increases, while the [Formula: see text] values of the cocrystal are smaller than those of HMX and the CED values are between those of RDX and ß-HMX, indicating that the sensitivity has been enhanced through co-crystallization. As the temperature increases, the shear modulus (G), bulk modulus (K), and tensile modulus (E) values of all models have an evident downtrend. Simultaneously, G, K, and E values of the cocrystal model are less than those of RDX and ß-HMX, while the K/G ratio and Cauchy pressure (C12-C44) are larger, signifying that co-crystallization can weaken the brittleness and enhance the ductility of the pure crystals. Compared with the mixture, the cocrystal has better ductility and stability.
RESUMEN
Based on molecular dynamics (MD) simulation, the binding energy, cohesive energy density (CED), bond length, and mechanical parameters were calculated for 2,6-diamino-3,5-dinitropyrazine-l-oxide (LLM-105) crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) crystal, and their co-crystals under different temperatures. Three LLM-105/HMX patterns were constructed to investigate the influence of component proportion on structures and properties of co-crystals, in which the mole ratios of LLM-105 and HMX are 1:1, 1:2, and 2:1. The effect of temperature and components on the stability and sensitivity were investigated as well. The results show that the binding energies, CED and mechanical parameters of all the co-crystals, decrease when the temperature increases from 248 to 398 K, while their maximum N-NO2 bond length (Lmax) increases with rising temperature, indicating that the sensitivities increase and stabilities decrease when temperature rises. At all temperatures, co-crystals exhibit larger CED and shorter bond length than that of single explosive, demonstrating that they are more stable and less sensitive than single crystal, where the stability of co-crystals was ordered as 2:1>1:1>1:2. Moreover, the bulk modulus (K) and shear modulus (G) of co-crystals are lower than that of HMX, conversely, the Cauchy pressure and K/G are higher than that of HMX, implying co-crystals have better ductility. Finally, the 2:1 ratio of LLM-105/HMX co-crystal was identified as the excellent one, owning to the highest binding energy, highest CED, shortest Lmax, and greatest ductility. Graphical Abstract Models of LLM-105/HMX and one of the properties.
RESUMEN
Molecular dynamics (MD) simulation was conducted to research the effect of molar ratio on the thermal stability, mechanical properties, and detonation performance of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane)/RDX (1,3,5-trinitro-1,3,5-triazacyco-hexane) cocrystal explosive at ambient condition. The binding energy, mechanical properties, and the detonation parameters of the pure ß-HMX, RDX crystal, and the cocrystal models were got and contrasted. The results demonstrate that molar ratio has a great influence on the properties of the cocrystal system. The binding energy of the cocrystals has the maximum values at the 1:1 molar ratio, indicating that the stability of HMX/RDX(1:1) cocrystal is the best and HMX and RDX may prefer to cocrystallizing at 1:1 molar ratio. What's more, the tensile modulus (E) and shear modulus (G) of the HMX/RDX(1:1) cocrystals have the minimum value, while the C12-C44 and K/G have the maximum value, implying that the cocrystal at 1:1 molar ratio has the best mechanical properties. Simultaneously, the E, K, and G of the cocrystals are all smaller than those of ß-HMX's and generally larger than those RDX's, while the Cauchy pressure (C12-C44) and K/G ratio were greater, demonstrating that cocrystallizing can improve the brittleness and enhance the ductility. The detonation velocity (D) and detonation pressure (P) decrease with the rising RDX content, while the properties are still superior to the pure RDX crystal; thus, the energy properties of the cocrystal are still excellent. In a word, HMX/RDX cocrystal at 1:1 molar ratio has the best thermal stability, mechanical properties, and the excellent energetic performance.
RESUMEN
Molecular dynamics (MD) simulation was conducted to research the effect of molar ratios for α/ß-HMX, γ/ß-HMX, and δ/ß-HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) mixture systems on thermal stability, sensitivity, and mechanical properties of explosives, and the computing models were established by Materials Studio (MS). The binding energies, the maximum trigger bond length (LN-NO2), cohesive energy density as well as mechanical properties of the mixture systems and the pure ß-HMX crystal were obtained and contrasted. The results demonstrate that the molar ratios have great influence on the binding capacity of molecules between α, γ, δ-HMX, and ß-HMX in the mixture systems. The binding energies decrease with the increase of molecular molar ratio and have the maximum values at the 1:1 M ratio. The maximum trigger bond length does not change apparently after mixing, while the cohesive energy density (CED) increases as the molar ratio increases but are all smaller than the pure ß-HMX crystal, demonstrating that the sensitivity of the mixture systems increases. The mechanical properties decrease after mixture, which illustrates that the mechanical properties of the pure crystal are superior to the mixture systems.