Theoretical insight into density and stability differences of RDX, HMX and CL-20

Song, Siwei; Tian, Xiaolan; Qi, Xiujuan; Zhang, Qinghua

doi:10.1039/d1ce01577j

Cited by 16 publications

(9 citation statements)

References 49 publications

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“…1,3,5-Trinitro-1,3,5-triazine (RDX) is a common high-energy dense oxidizer in many energetic materials (EMs), which is a representative example of the caged polynitroamines, such as HMX and CL-20. 1 RDX has been used for more than 70 years, and there is a long history of scientific research on the material. 2 Thermal decomposition is a fundamental process for any EMs exposed to external stimuli.…”

Section: Introductionmentioning

confidence: 99%

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

Chu¹,

Chang²,

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

Chu¹,

Chang²,

et al. 2022

Phys. Chem. Chem. Phys.

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“…It is well-known that the melting of organic compounds is closely associated with the disruption of intermolecular interactions resulting from the application of heat. In our previous studies, for organic crystals, the binding energy in cluster (BEC) is closely related to intermolecular interactions, which is essential for understanding melting behavior. , Thus, the calculation of BEC and energy decomposition analysis for dimers were carried out using symmetry-adapted perturbation theory (SAPT) in the PSI4 program using the theory level sSAPT0/jun-cc-pVDZ (Figure C; for calculation details, see the Supporting Information). The calculations showed that 4-MMDNP had the lower average value of BEC (−21.837 kJ mol –1 ), which was consistent with the lower measured melting point (74.6 °C), while 5-MMDNP had the higher average value of BEC (−27.343 kJ mol –1 ) and the higher measured melting point (121.8 °C), see Tables S3 and S4 for detailed data.…”

Section: Resultsmentioning

confidence: 99%

Impact of Positional Isomerism on Melting Point and Stability in New Energetic Melt-Castable Materials

et al. 2023

Self Cite

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For an energetic material with a definite composition, the substituent position is the most crucial factor to influence its physicochemical properties. Thus, it is becoming increasingly important to understand the impact of positional isomerism on multidimensional properties differences. Herein, we reported two new potential energetic melt-castable molecules, a pair of positional isomers (4-MMDNP and 5-MMDNP). These two explosives exhibit obviously different properties, including densities (Δρ = 0.03 g cm −3 ), melting point (ΔT m = 47.2 °C), decomposition temperature (ΔT d = 27.3 °C), stability (IS = 20 J, FS = 160 N vs IS = 10 J, FS = 40 N), etc., even though they share similar compositions and structures. Simultaneously, by analyzing crystal packing, intermolecular interactions, and monomolecular parameters, we were able to uncover the roots of property differences. Altogether, our results provide comprehensive molecular and crystal level insight into the effect of positional isomerism, which may be useful for new molecular design.

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“…With the above method, the final ab initio NNP is trained. 12 10000 1 The coordinates of systems are transformed by the scale factors in x-, y-and z-directions.…”

Section: Development Of Neural Network Potentialmentioning

confidence: 99%

“…RDX (1,3,3, is a common high-energy dense oxidizer in many energetic materials (EMs), which is a representative example of the caged polynitroamines, such as HMX and CL-20 1 . RDX has been used for more than 70 years, and there is a long history of scientific research on the material 2 .…”

Section: Introductionmentioning

confidence: 99%

Revealing the thermal decomposition mechanism of RDX crystal by a neural network potential

Chu

Chang

Ma³

et al. 2022

Preprint

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A neural network potential (NNP) is developed to investigate the complex reaction dynamics of RDX thermal decomposition. Our NNP model is proven to possess good computational efficiency and retain the ab initio accuracy, which allows the investigation of the entire decomposition process of bulk RDX crystal from an atomic perspective. A series of molecular dynamics (MD) simulations are performed on the NNP to calculate the physical and chemical properties of the RDX crystal. The results show that the NNP can accurately describe the physical properties of RDX crystal, like cell parameters and equation of state. The simulations of RDX thermal decomposition reveal that the NNP could capture the evolution of species at the ab initio accuracy. The complex reaction network was established, and a reaction mechanism of RDX decomposition was provided. The N-N homolysis is the dominant channel, which cannot be observed in previous DFT studies of gas RDX. In addition, the H abstraction reaction by NO2 is found to be the critical pathway for NO and H2O formation, while the HONO elimination is relatively weak. The NNP gives an atomic insight into the complex reaction dynamics of RDX and can be extended to investigate the reaction mechanism of novel energetic materials.

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Theoretical insight into density and stability differences of RDX, HMX and CL-20

Abstract: yclic nitramine explosives including RDX, HMX and CL-20 have drawn extensive researches due to their wide applications and excellent performances. However, these three nitramine explosives exhibit obviously different properties (such...

Cited by 16 publications

References 49 publications

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

Impact of Positional Isomerism on Melting Point and Stability in New Energetic Melt-Castable Materials

Revealing the thermal decomposition mechanism of RDX crystal by a neural network potential

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