Identification of initial decomposition reactions in liquid-phase HMX using quantum mechanics calculations

Patidar, Lalit; Khichar, Mayank; Thynell, Stefan T.

doi:10.1016/j.combustflame.2017.09.042

Cited by 24 publications

(18 citation statements)

References 38 publications

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“…Intermediate products will react with each other to form relatively stable products. For example, HONO can react with itself to generate H 2 O and also can react with C 4 H 7 O 6 N 7 to form unstable products, as shown in the Figure S10 . Moreover, with a hydroxyl group next to the adjacent nitroamine group in C 4 H 7 O 6 N 7 molecule will more easily lead to C–N bond breaking and generate small-molecule intermediate products such as CH 2 O, N 2 O, and CHN. , The existence of oxidizing active ions (O, HO, etc.)…”

Section: Results and Discussionmentioning

confidence: 99%

“…For example, HONO can react with itself to generate H 2 O and also can react with C 4 H 7 O 6 N 7 to form unstable products, as shown in the Figure S10 . Moreover, with a hydroxyl group next to the adjacent nitroamine group in C 4 H 7 O 6 N 7 molecule will more easily lead to C–N bond breaking and generate small-molecule intermediate products such as CH 2 O, N 2 O, and CHN. , The existence of oxidizing active ions (O, HO, etc.) makes the interaction between intermediates easier, but there is a competition mechanism between relatively inert intermediates and oxidizing intermediates, as shown in Figure .…”

Section: Results and Discussionmentioning

confidence: 99%

“…In this paper, the coupling analysis of DSC−TG−FTIR−MS detection results is carried out, the main action mechanisms of the two binders are summarized, and a simple schematic diagram is drawn, as shown in Figure 9. During the initial decomposition process, a large number of small molecular substances such as NO 39,40 The existence of oxidizing active ions (O, HO, etc.) makes the interaction between intermediates easier, but there is a competition mechanism between relatively inert intermediates and oxidizing intermediates, as shown in Figure 9.…”

Section: Materials and Experimental Sectionmentioning

confidence: 99%

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Mechanism of Two Typical Binders BR and F₂₆₀₄ on Thermal Decomposition of HMX

Guo

Xiao

et al. 2021

ACS Omega

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DSC–TG–FTIR–MS coupling technology was used to study the mechanism of two typical binders, that is, BR and F2604, on the thermal decomposition behavior of the HMX crystal. The results show that both BR and F2604 can induce premature decomposition of HMX and increase the activation energy of HMX. Especially in the case of HMX/BR particles, the decomposition temperature is the lowest, but the activation energy is the highest. Based on the results of DSC–TG–FTIR–MS, it is found that the rapid mechanism of binder and active intermediate products inhibits the reaction of relatively inert intermediate products and prolongs the continuous generation time of gas products in the composite particles, which delays the decomposition of HMX to a certain extent. This study is helpful for us to better understand the thermal decomposition behavior of HMX composite particles and provides reference for the application of high-energy composites.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Section: Materials and Experimental Sectionmentioning

confidence: 99%

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Mechanism of Two Typical Binders BR and F₂₆₀₄ on Thermal Decomposition of HMX

Guo

Xiao

et al. 2021

ACS Omega

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“…It has extensive application in the field of propellants and explosives because of its outstanding energy characteristics. So far, researchers have conducted many theoretical and experimental studies on the decomposition mechanism of HMX. − However, there has been only limited studies on the effect of AlH 3 on the thermal decomposition of HMX. Studying the interaction mechanism between these two significant components of the propellant is important for their application.…”

Section: Introductionmentioning

confidence: 99%

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH₃): ReaxFF-Lg Molecular Dynamics Simulation

Zhao

Mei

Zhao³

et al. 2020

ACS Omega

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ReaxFF-low-gradient reactive force field with CHONAl parameters is used to simulate thermal decomposition of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and AlH 3 composite. Perfect AlH 3 and surface-passivated AlH 3 particles were constructed to mix with HMX. The simulation results indicate HMX is adsorbed on the surface of particles to form O–Al and N–Al bonds. The decomposition of HMX and AlH 3 composite is an exothermic reaction without energy barrier, but the decomposition of pure HMX needs to overcome the energy barrier of 133.57 kcal/mol. Active nano-AlH 3 causes HMX to decompose rapidly at low temperature, and the primary decomposition pathway is the rupture of N–O and C–N bonds. Adiabatic simulation shows that the energy release and temperature increase of HMX/AlH 3 is much larger than those of the HMX system. Surface-passivated AlH 3 particles only affect the initial decomposition rate of HMX. In HMX and AlH 3 composites, the strong attraction of Al in AlH 3 to O and the activation of the intermediate reaction by H 2 cause HMX to decompose rapidly. The final decomposition products of pure HMX are H 2 O, N 2 , and CO 2 , and those of HMX/AlH 3 are H 2 O, N 2 , and Al-containing clusters dominated by C–Al. The final gas production shows that the specific impulse of HMX/AlH 3 is larger than that of HMX.

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“…Different theoretical investigations focusing on possible unimolecular decomposition mechanisms for RDX and HMX suggest that NO 2 fission, HONO elimination, concerted ring breaking, and dissociation of the ring along the C–N bond are some of the neutral molecule ground-state decomposition pathways. − Another initiation decomposition mechanism of HMX and RDX with the unimolecular C–H bond cleavage has also been suggested. − …”

Section: Introductionmentioning

confidence: 99%

RDX- and HMX-Related Anionic Species Explored by Photoelectron Spectroscopy and Density Functional Theory

Zeng

Bernstein

2018

J. Phys. Chem. C

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Anion photoelectron spectroscopy, supported by density functional theory (DFT) calculations, is employed to study energetic materials RDX (3,5-trinitroperhydro-1,3,5-triazine) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). Their isolated anions and decomposition products are generated by matrix-assisted laser desorption ionization (MALDI). Their anionic parent species are not observed, but instead accessible fragmentation ions are detected. The vertical detachment energies (VDEs) of these anionic, dissociation-generated species are experimentally determined, and the corresponding structures are identified by comparing DFT-calculated VDEs to the experimental ones. RDX– and HMX– can fragmentate through the loss of HNO2, NO2, and NCH2 groups. RDX– loses up to two NO2 groups and one NCH2 moiety, and HMX– can fragment by up to three NO2 groups and two NCH2 moieties. The mass units of (RDX – H – NO2)−, (RDX – H – (NO2)2)−, and (RDX – NCH2 – (NO2)2)− are the same as those of (HMX – H – (NO2)2 – NCH2)−, (HMX – H – (NO2)3 – NCH2)−, and (HMX – (NO2)3 – (NCH2)2)−, respectively. These dissociation-related anions with the same mass units share nearly identical photoelectron spectra and geometrical structures, which suggest structural and dissociation routine similarities between RDX and HMX anions. By way of comparison, energetic material TATB (2,4,6-triamino-1,3,5-trinitrobenzene) has also been considered: Its parent anion generated through MALDI processes can be observed in the mass spectrum. The observation of TATB– parent anion, but not RDX– and HMX– parent anions, is consistent with TATB’s higher thermal stability than those of RDX and HMX.

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Identification of initial decomposition reactions in liquid-phase HMX using quantum mechanics calculations

Cited by 24 publications

References 38 publications

Mechanism of Two Typical Binders BR and F₂₆₀₄ on Thermal Decomposition of HMX

Mechanism of Two Typical Binders BR and F₂₆₀₄ on Thermal Decomposition of HMX

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH₃): ReaxFF-Lg Molecular Dynamics Simulation

RDX- and HMX-Related Anionic Species Explored by Photoelectron Spectroscopy and Density Functional Theory

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Identification of initial decomposition reactions in liquid-phase HMX using quantum mechanics calculations

Cited by 24 publications

References 38 publications

Mechanism of Two Typical Binders BR and F2604 on Thermal Decomposition of HMX

Mechanism of Two Typical Binders BR and F2604 on Thermal Decomposition of HMX

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH3): ReaxFF-Lg Molecular Dynamics Simulation

RDX- and HMX-Related Anionic Species Explored by Photoelectron Spectroscopy and Density Functional Theory

Contact Info

Product

Resources

About

Mechanism of Two Typical Binders BR and F₂₆₀₄ on Thermal Decomposition of HMX

Mechanism of Two Typical Binders BR and F₂₆₀₄ on Thermal Decomposition of HMX

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH₃): ReaxFF-Lg Molecular Dynamics Simulation