Theoretical research about nonmetallic energetic salts with pentazolate anion

Wang, Haoran; Zhang, Chong; Hu, Bingcheng; Ju, Xue‐Hai

doi:10.1007/s00894-021-04712-5

Cited by 3 publications

(2 citation statements)

References 30 publications

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“…On the other hand, the synthetic accessibility also plays an important role in the application of the targeted molecules. In 2009, Ertl and Schuffenhauer proposed SAscore for estimating the synthesizability of drug molecules 46 based on contributions of molecular fragments and complexity, which has been used in the field of energetic materials. 26,27 The greater synthesis difficulty corresponds to the larger score.…”

Section: Resultsmentioning

confidence: 99%

High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties

Liu,

Yang,

Zhang

et al. 2024

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties

Liu,

Yang,

Zhang

et al. 2024

RSC Adv.

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“…trinitrotoluene (TNT), Royal Demolition Explosive (RDX) and High Melting Explosive (HMX), in terms of the decomposition temperature and density, together with the formation heat and the detonation velocity [11,12]. To understand these differences, computational work is quickly followed, employing the DFT calculation [7,13] and ab initio calculations [14] based on the single-crystal structures of CPSs, which leads to a better understanding of the noncovalent interaction between molecules and the energy change after bond-breaking [15]. Particularly, many of the physiochemical properties of these materials, e.g.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics simulation study of thermal transport in hydrazinium cyclo-pentazolate

Xiong,

Xu,

Jia

2024

J. Phys.: Condens. Matter

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Cyclo-pentazolate salts (CPSs) as a new type of high-energy-density materials (HEDMs) with high nitrogen content have attracted considerable research attention. In contrast to the extensive studies on their energy properties, the thermal transport process in CPSs has been less studied which relates closely to the thermal safety of this material. Concerning the hydrazinium cyclo-pentazolate (HCP), we conduct a computational study to estimate the thermal conductivity of HCP by means of the non-equilibrium molecular dynamics (NEMD) simulation. To achieve that, we have customized interaction parameters based on the default OPLS force field for the HCP, as benchmarked by its crystal structure. Our simulations have revealed surprisingly anisotropic thermal conductivity for the HCP, while the thermal conductivity becomes highest roughly in the direction perpendicular to cyclo-N5 - with its value notably higher than common high explosives. By modulating the interaction parameters within the HCP molecule, we have further captured a dominant role of the interaction between cyclo-N5 - in regulating the thermal conductivity of the HCP. The attractive Lennard-Jones (LJ) potential may restrict the relative motion between cyclo-N5 -, which forms a long-range order thus enhances thermal transport in the direction perpendicular to cyclo-N5 -. Our simulation result on the effect of (cyclo-N5 -)-(cyclo-N5 -) interaction provide insights to engineer thermal transport in CPSs at the molecular level.

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Syntheses, crystal structures, and energetic properties of four cyclo-pentazolate salts [NH (CH3)4-]+N5− (n = 0∼3)

Hou,

Xu,

et al. 2024

Journal of Molecular Structure

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Theoretical research about nonmetallic energetic salts with pentazolate anion

Cited by 3 publications

References 30 publications

High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties

High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties

A molecular dynamics simulation study of thermal transport in hydrazinium cyclo-pentazolate

Syntheses, crystal structures, and energetic properties of four cyclo-pentazolate salts [NH (CH3)4-]+N5− (n = 0∼3)

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