Reaction mechanism and electronic properties of host–guest energetic material CL-20/HA under high pressure by quantum-based molecular dynamics simulations

Xiao, Yiwen; Chen, Lang; Yang, Kaiyuan; Lu, Jianying; Wu, Junying

doi:10.1039/d3cp01785k

Cited by 2 publications

(1 citation statement)

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“…The multiscale shock technique (MSST) is based on the Navier–Stokes equations for compressible flow. Instead of simulating a shock wave within a large computational cell with many atoms (the direct approach), the computational cell of the multiscale technique follows a Lagrangian point through the shock wave, which could be simulated with fewer atoms and lower computational cost. , The (0 0 1) face of the cell was chosen in the MSST simulation. Structural optimization and NPT relaxation were performed before shock simulation.…”

Section: Models and Computational Methodsmentioning

confidence: 99%

Initial Decomposition Mechanism of NH₃OH⁺N₅^– Crystal under Thermal and Shock Loading: A First-Principles Study

Zhu,

Zhang

et al. 2024

J. Phys. Chem. A

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NH 3 OH + N 5 − is a novel energetic material (EM) which has attracted much interest for its promising performances, including high energy density, high density, low sensitivity, and low toxicity. In this study, the initial decomposition mechanism of NH 3 OH + N 5 − crystal was investigated under thermal and shock loading by molecular dynamics simulation. First, programmed heating and constant temperature simulations were carried out by molecular dynamics simulation on the basis of density functional theory (DFT-MD). Results indicated that the initial decomposition reactions of NH 3 OH + N 5 − could be described by three reactions: proton transfer, ring-opening reaction, and cation decomposition and recombination, and three pathways of ring-opening reaction were found, including the ringopening of N 5 − , HN 5 , and H 2 N 6 . The first two reactions are the main pathways that produce N 2 molecules. Furthermore, we carried out DFT-MD simulations to study the shock decomposition behaviors of NH 3 OH + N 5 − , and three initial steps were proposed: N 5 − , HN 5 , and N 6 ring-opening. The fewer N 5 − and HN 5 ring-opening reactions were found during the shock simulation, accompanied by a significant change in the N 5 − bond angle. What's more, the transition states of decomposition reactions were investigated through quantum chemical calculations. The results revealed that the proton transfer reaction exhibits lower activation barriers compared to ring-opening reactions, and proton transfer would accelerate ring-opening reactions. In addition, the ring-opening reaction is the main energy-releasing reaction in the early stages of the decomposition. This work could promote the comprehension of the decomposition mechanism and energy release regularity of N 5 − ions.Article pubs.acs.org/JPCA

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Section: Models and Computational Methodsmentioning

confidence: 99%

Initial Decomposition Mechanism of NH₃OH⁺N₅^– Crystal under Thermal and Shock Loading: A First-Principles Study

Zhu,

Zhang

et al. 2024

J. Phys. Chem. A

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Potential synthesis of nitrated products from 2,6,8,12‐tetraacetyl‐2,4,6,8,10,12‐hexaazaisowurtzitane derivatives with linear substituents

Kulagina,

Sysolyatin,

Balakhnin

et al. 2024

Journal of Heterocyclic Chem

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The compact, nitrogen‐rich structure of 2,4,6,8,10,12‐hexaazaisowurtzitanes calls attention among researchers worldwide. These compounds have found the greatest utility as substrates for nitration to obtain the caged polynitramine, 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane, which possesses a high‐energy performance. All new derivatives of hexaazaisowurtzitane are nitratable. The present study examined the nitration process of 2,6,8,12‐tetraacetyl‐2,4,6,8,10,12‐hexaazaisowurtzitane derivatives obtained through the condensation reaction with aldehydes under various conditions to yield CL‐20. The yield of CL‐20, a well‐known nitration product of hexaazaisowurtzitane compounds, was found to depend on the substrate structure and the nitrating mixture composition. The revealed dependence of the synthesis of various nitrated compounds on the holding time enables the synthesis of products with different physicochemical properties in a single process.

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Reaction mechanism and electronic properties of host–guest energetic material CL-20/HA under high pressure by quantum-based molecular dynamics simulations

Abstract: The novel host–guest materials 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)/hydroxylamine (HA) improve the detonation energy of CL-20 explosive without compromising its safety, but the reaction mechanism of CL-20/HA under high pressure is not yet...

Cited by 2 publications

References 43 publications

Initial Decomposition Mechanism of NH₃OH⁺N₅^– Crystal under Thermal and Shock Loading: A First-Principles Study

Initial Decomposition Mechanism of NH₃OH⁺N₅^– Crystal under Thermal and Shock Loading: A First-Principles Study

Potential synthesis of nitrated products from 2,6,8,12‐tetraacetyl‐2,4,6,8,10,12‐hexaazaisowurtzitane derivatives with linear substituents

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Reaction mechanism and electronic properties of host–guest energetic material CL-20/HA under high pressure by quantum-based molecular dynamics simulations

Abstract: The novel host–guest materials 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)/hydroxylamine (HA) improve the detonation energy of CL-20 explosive without compromising its safety, but the reaction mechanism of CL-20/HA under high pressure is not yet...

Cited by 2 publications

References 43 publications

Initial Decomposition Mechanism of NH3OH+N5– Crystal under Thermal and Shock Loading: A First-Principles Study

Initial Decomposition Mechanism of NH3OH+N5– Crystal under Thermal and Shock Loading: A First-Principles Study

Potential synthesis of nitrated products from 2,6,8,12‐tetraacetyl‐2,4,6,8,10,12‐hexaazaisowurtzitane derivatives with linear substituents

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Initial Decomposition Mechanism of NH₃OH⁺N₅^– Crystal under Thermal and Shock Loading: A First-Principles Study

Initial Decomposition Mechanism of NH₃OH⁺N₅^– Crystal under Thermal and Shock Loading: A First-Principles Study