Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Zhang, Yang; Zhao, Fengqi; Xu, Sheng; Yang, Fuqiang; Er-gang, Yao; Ren, Xiaobing; Wu, Zhen; Zhang, Zaoxiao

doi:10.3390/molecules25122726

Cited by 7 publications

(3 citation statements)

References 45 publications

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“…Hence, we try to correlate the DFT calculation with the experimental results. For example, the decomposition process of CL-20 and FOX-7 on MgH 2 was investigated, which agrees well with the products observed in the experiment . Our group calculated the interaction between HMX and metal oxides by DFT and revealed the important role of adsorption energy in the catalytic process.…”

Section: Introductionsupporting

confidence: 80%

“…For example, the decomposition process of CL-20 and FOX-7 on MgH 2 was investigated, which agrees well with the products observed in the experiment. 17 Our group 18 calculated the interaction between HMX and metal oxides by DFT and revealed the important role of adsorption energy in the catalytic process. However, DFT calculation is time-consuming; machine learning (ML) provides a new way to accelerate this process.…”

Section: ■ Introductionmentioning

confidence: 99%

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Comparing the Catalytic Effect of Metals for Energetic Materials: Machine Learning Prediction of Adsorption Energies on Metals

Yang,

Dang,

Zhang

et al. 2023

Langmuir

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Energetic materials (EMs) and metals are the important components of solid propellants, and a strong catalysis of metals on EMs could further enhance the combustion performance of solid propellants. Accordingly, the study on the adsorption of EMs such as octahydro-1,3,5,7-tetranitro-1,3,5,7tetrazocine (HMX), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and ammonium dinitramide (ADN) on metals (Ti, Zr, Fe, Ni, Cu, and Al) was carried out by density functional theory (DFT) to reveal the catalytic effect of metals. The deep dissociation of EMs on Ti and Zr represents a stronger interaction and corresponds to the rapid thermal decomposition behavior of the EMs/metal composite in the experiment. It is expected that DFT calculation can be selected instead of experiments to compare the catalytic effect of metals and preliminarily screen out potential highperformance metals. Based on the data set of the calculated adsorption energy, further machine learning (ML) was used to predict the adsorption energy of EMs on metals for a convenient comparison of the catalytic effect of metals, since a quite high adsorption energy value represents a more thorough dissociation. The kernel ridge regression (KRR) method shows the best performance on predicting adsorption energy and helps to choose the metals for efficiently catalyzing ammonium nitrate (AN) and hexanitrohexaazaisowurtzitane (CL-20). Such adsorption computation and ML not only reveal the decomposition mechanism of EMs on metals but also provide a simple underlying method to predict the catalytic effect of metals.

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Section: Introductionsupporting

confidence: 80%

Section: ■ Introductionmentioning

confidence: 99%

Comparing the Catalytic Effect of Metals for Energetic Materials: Machine Learning Prediction of Adsorption Energies on Metals

Yang,

Dang,

Zhang

et al. 2023

Langmuir

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“…In recent years, considerable efforts have been made to evaluate the potential of hydrides as energy fuels for solid propellants, including aluminum hydride (AlH 3 ) [1][2][3], lithium hydride (LiH) [4], magnesium hydride (MgH 2 ) [5,6], titanium hydride (TiH 2 ) [7,8], and ammonia borane (NH 3 BH 3 ) [9]. Table 1 summarizes the hydrogen storage properties of common metal hydrides.…”

Section: Introductionmentioning

confidence: 99%

AlH3 as High-Energy Fuels for Solid Propellants: Synthesis, Thermodynamics, Kinetics, and Stabilization

Liu,

Yang,

Zhang

et al. 2024

Compounds

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Aluminum hydride (AlH3) has attracted wide attention due to its high gravimetric and volumetric hydrogen capacity. AlH3 can easily release hydrogen when heated at relatively low temperature. Such high hydrogen density and low dehydrogenation temperature make it one of the most promising high-energy fuels for solid propellants. In particular, AlH3 as a component of solid propellants may greatly increase the specific impulse of rocket engines. However, AlH3 exhibits low chemical and thermal stability in an ambient atmosphere. In this paper, the research progress about the synthesis, dehydrogenation thermodynamics, and kinetics, the stabilization of AlH3 over the past decades are reviewed, with the aim of exploring more a economical synthesis and suitable stabilization methods for large-scale use in solid propellants. Finally, some suggestions regarding future research directions in this filed are proposed.

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Self‐Assembly Method for Insensitive DAAF/FOX‐7 Composite Crystals with Microspheres Structure

Liu

Xie

et al. 2021

Crystal Research and Technology

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Highly efficient design for the formulation of explosives is desired for accelerating the development of energetic materials. These investigations are focused on the preparation of the compounds 3,3′‐diamino‐4,4′‐azoxyfurazan (DAAF) and 1,1‐diamino‐2,2‐dinitroethylene (FOX‐7). DAAF/FOX‐7 microspheres are prepared via the self‐assembly method using different mass ratios of DAAF and FOX‐7. Materials Studio is used to analyze the intermolecular binding energy (Ebind) of the composite system. DAAF/FOX‐7 with a mass ratio of 90:10 shows a higher Ebind (183.24 kJ mol−1) and peak temperature at the heating rate of 0 °C min−1 (266.2 °C) than DAAF/FOX‐7 with a mass ratio of 70:30 and DAAF/FOX‐7 with a mass ratio of 80:20; this indicates that DAAF/FOX‐7 (90:10) shows better thermal stability. EXPLO5 is used to analyze the detonation velocity of the composite system, and the detonation velocity of DAAF/FOX‐7 microspheres increase by 0.5 km s−1 compared to that of DAAF. The characteristic drop height of impact sensitivity is more than 100 cm, and this demonstrates that the microspheres exhibit good safety performance. The morphology, crystal structure, thermal decomposition property, and impact sensitivity of the microspheres are investigated and compared. X‐ray diffraction and Fourier transform infrared spectroscopy results indicate that the structure of the DAAF/FOX‐7 composite is not changed compared to that of the raw material.

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Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Cited by 7 publications

References 45 publications

Comparing the Catalytic Effect of Metals for Energetic Materials: Machine Learning Prediction of Adsorption Energies on Metals

Comparing the Catalytic Effect of Metals for Energetic Materials: Machine Learning Prediction of Adsorption Energies on Metals

AlH3 as High-Energy Fuels for Solid Propellants: Synthesis, Thermodynamics, Kinetics, and Stabilization

Self‐Assembly Method for Insensitive DAAF/FOX‐7 Composite Crystals with Microspheres Structure

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