Preparation and Characterization of TKX-50/AP Cocrystals DOI Creative Commons
Lei Xiao, Xinfei Wang, Tianfu Zhang

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 10(1), P. 400 - 410

Published: Dec. 26, 2024

In order to achieve new energetic materials with high energy, low sensitivity, and moisture-proof properties, dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)/ammonium perchlorate (AP) cocrystal (molar ratio 1:1) was successfully prepared through a spray-assisted solvent–nonsolvent method. SEM shows that the morphology of is different from those two raw materials. XRD FT-IR spectra indicate formation cocrystal. The apparent activation energy lower than TKX-50. characteristic drop height (H50) higher TKX-50, while friction sensitivity (P) lower. addition, property improved, showing good application potential.

Language: Английский

Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review DOI Creative Commons

Manzoor Sultan,

Junying Wu, Ihtisham Ul Haq

et al.

Molecules, Journal Year: 2022, Volume and Issue: 27(15), P. 4775 - 4775

Published: July 26, 2022

In the niche area of energetic materials, a balance between energy and safety is extremely important. To address this “energy–safety contradiction”, cocrystals have been introduced. The investigation synthesis methods, characteristics, efficacy utmost importance for optimizing their design development. This review covers (i) various methods cocrystals; (ii) discusses characteristics such as structural properties, detonation performance, sensitivity analysis, thermal morphology mapping, along with other properties oxygen balance, solubility, fluorescence; (iii) performance respect to contents (detonation velocity pressure) sensitivity. followed by concluding remarks together future perspectives.

Language: Английский

Citations

22
Tailoring energy performance and stability by self-assembly of explosive and oxidants: Facile synthesis, self-assembled structures and energetic properties DOI
Yang Liu, Qianjin Guo, Xiaofeng Yuan

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1288, P. 135767 - 135767

Published: May 15, 2023

Language: Английский

Citations

11
Construction and Preparation of the Novel ADN/CL-20 Cocrystal via Directional Hydrogen Bonding Design for Turning Hygroscopicity DOI
Haojie Li, Long Li, Jian Sun

et al.

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 63(36), P. 16713 - 16725

Published: Aug. 23, 2024

Ammonium dinitramide (ADN), as a novel and environmentally friendly oxidizer, has strong hygroscopicity when exposed to high-humidity air, which seriously hinders its application in solid propellants. Modification of oxidizers by cocrystallization is an effective strategy improve the energetic components. In this paper, theoretical simulation ADN/CL-20 cocrystals was developed via directional hydrogen bonding design establish cocrystal with improved hygroscopicity. Intermolecular interaction analyses reveal that bonds van der Waals interactions synergistically lead formation cocrystals. The prepared experimentally spray drying self-assembly technique, corresponding thermal analysis sensitivity properties were conducted illustrate stability high safety. Furthermore, critical relative humidity (CRH) measurement carried out evaluate cocrystal, exhibiting certain degree antihygroscopic effect CRH 65%. formed between ADN CL-20 saturate ammonium ions ADN, further preventing from absorbing water molecules air. specific impulse characteristics (

Language: Английский

Citations

4
Advancements in Computational Screening Methods for Pharmaceutical Cocrystals DOI
Maan Singh, Abhishek R. Mali,

Madhukiran R. Dhondale

et al.

Published: March 29, 2025

Language: Английский

Citations

0
Neural Network Prediction Model of Cocrystal Melting Temperature Based on Molecular Descriptors and Graphs DOI
Hong Yue, Jingtao Wang, Meijin Lu

et al.

Crystal Growth & Design, Journal Year: 2023, Volume and Issue: 23(4), P. 2540 - 2549

Published: Feb. 27, 2023

Among the physical properties characterizing cocrystals, melting temperature is one of primary properties. Its prediction has been done by researchers, but in known models, there are some limitations. In order to adapt requirements data development further and improve quality prediction, two models cocrystal temperature, artificial neural network (ANN(I)) message passing (MPNN), proposed this paper with molecular descriptors graphs as inputs. As for ANN(I), applied first time, importance features evaluated SHapley Additive explanation. For dataset 1 established paper, accuracy ANN(I) 95.75% on training set 95.67% test set. The feature evaluation reveals that GATS2v, AMR, BCUTc-1h, MLFER_BH, BCUTp-1l, ATSC1c play major roles predicting temperature. model based could explain relationship between structure extent, its relatively poor. Thus, a deep learning graphs, proposed. sets datasets used MPNN 99.84 99.63%, respectively. Also, pre-processing, extracts structural molecules through which save time workload lot. excellent performance suggests might be more suitable tool future.

Language: Английский

Citations

7
Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects DOI Creative Commons
Changlin Li, Wei Yang, Qiang Gan

et al.

Defence Technology, Journal Year: 2023, Volume and Issue: 31, P. 364 - 374

Published: Jan. 26, 2023

To investigate the effect of void defects on shock response hexanitrohexaazaisowurtzitane (CL-20) co-crystals, responses CL-20 co-crystals with energetic materials ligands trinitrotoluene (TNT) and 1,3-dinitrobenzene (DNB), solvents dimethyl carbonate (DMC) gamma-butyrolactone (GBL) were simulated, using molecular dynamics method reactive force field. It is found that will form hot spots when impacted, significantly affecting decomposition molecules around void. The degree fragmentation relatively low under reflection velocity 2 km/s, main reactions are formation dimer shedding nitro groups. existence voids reduces safety which induced sensitivity CL-20/TNT CL-20/DNB to increase more significantly. Detonation has occurred 4 easier polymerize than solvent not obviously affected by voids. results show energy wave decreases after sweeping over void, chemical reaction frequency downstream affects detonation performance, especially co-crystals.

Language: Английский

Citations

5
Synthesis of energetic coordination polymers based on 4-nitropyrazole by solid-melt crystallization in non-ionization condition DOI Creative Commons
Tingwei Wang,

Shu Bu,

Kun Wang

et al.

Defence Technology, Journal Year: 2022, Volume and Issue: 28, P. 13 - 22

Published: Dec. 27, 2022

Based on the theory of crystallization, a solvent-free solid-liquid phase crystallization method called solid-melt was designed to prepare energetic coordination polymers. Two target compounds [Cu(NPyz)4NO3]·NO3 (ECPs-1) and Cu(NPyz)4(ClO4)2 (ECCs-2) were prepared through programmed heating cooling by using 4-nitropyrazole (NPyz), (Cu(NO3)2·5H2O Cu(ClO4)2·5H2O as raw materials. In addition, pre-experiments annealing experiments also verified feasibility method. Their structures confirmed IR, elemental analysis, single-crystal X-ray diffraction powder diffraction. The physicochemical properties sensitivity test results showed that ECCs-2 has better thermal stability (Td = 221 °C), while ECPs-1 is less sensitive mechanical stimuli (IS 12 J, FS 240 N). Calculations based EXPLO5 Kamlet-Jacobs equation more considerable detonation performance (P 25.2 GPa, D 7.5 km/s). comparison, intuitive from HN test, flame resistance lead plate explosion revealed an " acceptable" performance. laser promising excellent material (E 408 mJ, P 24 W, τ 17 ms).

Language: Английский

Citations

4
Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling DOI Open Access

Mingming Zhou,

Dong Xiang

Materials, Journal Year: 2022, Volume and Issue: 15(11), P. 3873 - 3873

Published: May 29, 2022

Nitryl cyanide, O2NCN, as a new high-energy molecule, has not yet been successfully synthesized. It prompted us to conduct theoretical study of its possible space structures and properties. The RESP charges the most stable spatial demonstrate that crystal morphology is affected by both main nonbonded interactions molecular arrangement. structure prediction indicated there are seven structures, namely P1, P21, P212121, P21/c, Pna21, Pbca, C2/c. likely be Pna21 corresponding cell parameters Z = 4, 8.69 Å, b 9.07 c 9.65 α β γ 90.0°. To further intermolecular TNTA, series analyses were employed, including Hirshfeld surface analysis fingerprint plots. pyrolysis mechanism properties show high temperatures can promote decomposition. systematic search approach strategy identify effectively potential provide guidance for synthesis TNTA.

Language: Английский

Citations

3
Preparation and Characterization of TKX-50/AP Cocrystals DOI Creative Commons
Lei Xiao, Xinfei Wang, Tianfu Zhang

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 10(1), P. 400 - 410

Published: Dec. 26, 2024

In order to achieve new energetic materials with high energy, low sensitivity, and moisture-proof properties, dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)/ammonium perchlorate (AP) cocrystal (molar ratio 1:1) was successfully prepared through a spray-assisted solvent–nonsolvent method. SEM shows that the morphology of is different from those two raw materials. XRD FT-IR spectra indicate formation cocrystal. The apparent activation energy lower than TKX-50. characteristic drop height (H50) higher TKX-50, while friction sensitivity (P) lower. addition, property improved, showing good application potential.

Language: Английский

Citations

0