Reactive molecular dynamics simulation of thermal decomposition for nano-FOX-7

She, Chongchong; Jin, Shaohua; Chen, Shusen; Li, Lijie; Shu, Qinghai; Chen, Yu; Wang, Junfeng; Wu, Nana; Chen, Minglei; Chen, Kun

doi:10.1007/s00339-021-05018-2

Cited by 8 publications

(5 citation statements)

References 42 publications

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“…Our previous work has verified that the ReaxFF-F accurately predicted the bond length in FOX-7 [ 40 ]. To verify the accuracy of ReaxFF parameters, NPT (1 atm) simulations with ReaxFF-lg and ReaxFF-F were carried out to simulate the FOX-7 crystal density, respectively.…”

Section: Resultsmentioning

confidence: 88%

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7

She

Chen

et al. 2022

Molecules

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Non-ignition impact and heat stimuli are the most common external stimuli loaded on energetic materials. Nevertheless, there is thereby an urgent need, but it is still a significant challenge to comprehend their coupling effects on the decay and safety mechanisms of energetic materials. Then, reactive molecular dynamics simulation was employed to mimic practical situations and reveal the impact heat coupling effect on the decay mechanism of FOX-7. The temperature and the degree of compression of the crystal caused by the impact are considered variables in the simulation. Both increasing the degree of compression and elevating the temperature promotes the decay of FOX-7. However, their underlying response mechanism is not the same. The acceleration of decomposition is due to the elevated potential energy of the FOX-7 molecules because of elevating the temperature. In addition to the elevated potential energy of the molecule, the main contribution to the decomposition from the compression is to change the decomposition path. The results of the analysis show that compression reduces the stability of the C=C bond, so that chemical reactions related to the double bond occur. In addition, interestingly, the compression along the c direction has an almost equal effect on the final product as the compression along the b direction. Finally, the decay reaction networks are proposed to provide insights into the decomposition mechanism on atomic level. All these findings are expected to pave a way to understand the underlying response mechanism for the FOX-7 against external stimuli.

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Section: Resultsmentioning

confidence: 88%

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7

She

Chen

et al. 2022

Molecules

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“…Based on the Reaxff 6.0 force field, 25–28 an amorphous cell containing a PTFE with polymerization degree of 100 was constructed. The target density was set to 2.2 g cm −3 , and the temperatures were set to 2000 K and 3000 K, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…2 Experiment and computation 2.1 Computational method 2.1.1 Reaction molecular dynamics calculation of thermal decomposition of PTFE. Based on the Reaxff 6.0 force eld, [25][26][27][28] an amorphous cell containing a PTFE with polymerization degree of 100 was constructed. The target density was set to 2.2 g cm −3 , and the temperatures were set to 2000 K and 3000 K, respectively.…”

Section: Introductionmentioning

confidence: 99%

Experimental study and simulation of the reaction mechanism of Al–PTFE mechanically activated energetic composites

Tao¹

2023

RSC Adv.

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“…Molecular dynamics simulation offers an alternative approach to elucidating the thermal decomposition mechanisms of high explosives on the atomic level. In this regard, first-principles and classical reaction molecular dynamics are especially helpful. − …”

Section: Introductionmentioning

confidence: 99%

“…In this regard, first-principles and classical reaction molecular dynamics are especially helpful. 3 − 6 …”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Thermal Decomposition of RDX/HTPB Explosives

et al. 2023

ACS Omega

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The addition of binders to energetic materials is known to complicate the thermal decomposition process of such materials. To assess this effect, the present work studied the thermal decomposition of cyclotrimethylene trinitramine (RDX)/hydroxy-terminated polybutadiene (HTPB) mixtures and of pure RDX over the temperature range of 2000–3500 K by combining the classical reaction and first-principles molecular dynamics methods. The incorporation of HTPB as a binder was found to significantly reduce the decomposition rate of RDX. At 3500 K, the decay rate constant of RDX in the RDX/HTPB system is 2.0141 × 1012 s–1, while it is 2.7723 × 1012 s–1 in the pure RDX system. However, the binder HTPB had little effect on the initial decomposition mechanism, which involved the rupture of N–NO2 bonds to produce NO2. The HTPB was predicted to undergo dehydrogenation and chain breaking. The free H resulting from these processes was predicted to react with low-molecular-weight intermediates generated by the RDX, resulting in greater equilibrium quantities of the final products H2O and H2 being obtained from the mixed system compared with pure RDX. HTPB-chain fragments were also found to combine with the primary RDX decomposition product NO2 to inhibit the formation of N2 and CO2.

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Reactive molecular dynamics simulation of thermal decomposition for nano-FOX-7

Cited by 8 publications

References 42 publications

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7

Experimental study and simulation of the reaction mechanism of Al–PTFE mechanically activated energetic composites

Molecular Dynamics Simulations of the Thermal Decomposition of RDX/HTPB Explosives

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