High-Energy and Insensitive Tetrazole-Substituted 2,5-Dinitroiminooctahydroimidazo[4,5-d]imidazole: Synthesis, Characterization, and Energetic Properties DOI
Zhenwei Liu, Chao Gao, Zhe Xing

et al.

Crystal Growth & Design, Journal Year: 2022, Volume and Issue: 22(12), P. 6952 - 6959

Published: Oct. 26, 2022

Herein, we present the synthesis and characterization of three novel energetic compounds based on 2,5-dinitroiminooctahydroimidazo[4,5-d]imidazole (DNII). The tetrazole groups were linked to DNII through an ethylene bridge (3), a methylene (5), or direct connection (6). These fully characterized their detonation properties well determined by quantum chemical calculations. Among them, compound 5 exhibited two crystal forms (U-5 T-5) in methanol water. Compared U-5, T-5 increased density, formation enthalpy, velocity, pressure 0.04 g/cm3 (2.3%), 0.22 kJ/g (8.1%), 0.34 km/s (4.2%), 2.6 GPa (10.8%), respectively, owing tighter packing model. More importantly, with gradual shortening linkages between imidazole tetrazole, performance these was gradually improved. Moreover, 6 showed best (D = 9.08 km/s, P 33.1 GPa), which better than TNT close HMX, while its sensitivity toward external forces (impact (IS) 40 J, friction (FS) 360 N) much lower, making it safer. This work aims prepare high-energy, low-sensitivity materials hope be helpful for development future materials.

Language: Английский

Insights into Structural and Energetic Features of 3,5-Dinitropyrazole-4-carboxylic Acid and Its Energetic Salts DOI
Krishna Pandey, Priyanka Das, Prachi Bhatia

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(16), P. 6790 - 6799

Published: July 31, 2024

The dominance of nitro pyrazole-based explosives in the recently reported high-performing energetic materials motivated us to comprehensively investigate energy–stability correlation among different compounds based on 3,5-dinitro pyrazoles employing various computational methods. We also explored and physicochemical properties overlooked compound 3,5-dinitropyrazole-4-carboxylic acid (CDNP). This study revealed that CDNP exhibits highest thermal stability 4-substituted-3,5-dinitropyrazoles, combined with an acceptable performance. These characteristics are attributed its layered packing, strong intermolecular interactions, carbonyl bonds. Furthermore, dicationic salt formation further allowed fine-tune overall performance stability. dihydroxylammonium (5) shows best performance, comparable well-known traditional explosive TATB, good low sensitivity toward impact friction.

Language: Английский

Citations

9
Molecule Empowerment and Crystal Desensitization: A Multilevel Structure–Property Analysis toward Designing High-Energy Low-Sensitivity Layered Energetic Materials DOI
Xiaokai He, Chao Chen, Zhixiang Zhang

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(36), P. 47429 - 47442

Published: Aug. 30, 2024

Layered energetic materials (LEMs) can effectively balance energy and mechanical sensitivity, making them a current research focus in the field of materials. However, influence layered stacking pattern on impact sensitivity is still unclear, leading to lack advanced design strategies for high-energy low-sensitivity LEMs. Herein, we first utilize novel indicators such as maximum plane separation hydrogen bond dimension perform high-throughput screening over 106 candidate structures, resulting 17 target crystals. A systematic analysis was then conducted relationships between dissociation (BDE) weakest energy-storing at molecular level, intralayer (HBE), sliding barrier (SEB) crystal level with sensitivity. The findings suggest that material have low only if least two three properties well, interlayer resistance be reduced by enhancing intermolecular interactions, which reasonably explains experimental phenomena. More importantly, developed prediction model LEMs coefficient determination 0.88. Additionally, factors affecting HBE SEB were identified, linear established based molecular-level feature variables. Finally, new strategy designing proposed, namely, empowerment scale desensitization scale. This study integrates screening, multilevel structure–property relationship analysis, mathematical construction, offering perspectives development

Language: Английский

Citations

4
π-π2max: Bridging Molecular Characteristics to Crystal Packing in Nitro-Containing Two-Dimensional Energetic Materials DOI Creative Commons
Xiaokai He, Chao Chen, Zhixiang Zhang

et al.

Defence Technology, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 1, 2025

Language: Английский

Citations

0
Exploring Nonmetallic Pentazolate Salts with High Density over 1.7 g·cm-3 DOI
Pengfei Wang, B. X. Liu,

Haohao Ren

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112725 - 112725

Published: May 1, 2025

Language: Английский

Citations

0
Balancing Energy and Stability of Nitroamino-1,2,4-Oxadiazoles through a Planar Bridge DOI
Jatinder Singh, Richard J. Staples, Jean’ne M. Shreeve

et al.

Organic Letters, Journal Year: 2022, Volume and Issue: 24(48), P. 8832 - 8836

Published: Nov. 21, 2022

By integrating two approaches─an ethene bridge to enhance safety and planarity support good density─we have achieved new high-energy-density materials 4-8. Compounds 4-8 show detonation performance (Dv = 8037-9305 m s-1 DP 24.7-33.4 GPa) large enthalpies of formation (260.1-1444.9 kJ mol-1). The velocity compound 8 (9305 ms-1) approaches that HMX (9320 ms-1), which suggests it is a competitive material.

Language: Английский

Citations

12
A New Answer to an Old Puzzle: A Revisited Study of Tetrazino-Tetrazine 1,3,6,8-Tetraoxide (TTTO) Density Prediction DOI
Yiding Ma, Tao Yu, Chao Chen

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(16), P. 6578 - 6582

Published: Aug. 8, 2024

We give a new answer to the old puzzle of crystal density TTTO (tetrazino-tetrazine 1,3,6,8-tetraoxide) and its isomer via tailor-made polarizable force fields, an evolutionary algorithm, ab initio molecular dynamics simulation. The densities are predicted be over 2.0 g/cm3, making them still "holy grail" CHON-based energetic materials.

Language: Английский

Citations

2
Identifying Possible Slip Systems of Molecular Crystals via a Geometry-Based Procedure DOI
Xudong He, Zengming Zhang,

Chaoyang Zhang

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(11), P. 4342 - 4356

Published: May 15, 2024

Crystal plasticity is achieved primarily through slipping. Here, a geometry-based procedure developed to facilitate the identification of slip systems in arbitrarily oriented three-dimensional periodic molecular crystals. The requires crystal structure as only input, and steric hindrance parameter denoted maximum atom overlap factor (MAOF) used quantify experienced along specific direction. Slip direction with lowest MAOF considered be most favorable. Under constraint translational symmetry preservation, searching space directions low Miller indexes can readily covered by efficient loop searches. Since favorable planes predicted geometric analysis tool Cambridge Structural Database Python API, we easily obtain following basic geometry. validated structurally diverse set crystals comparison experimental theoretical calculation results. While highly efficient, it intended for coarse filtering due its simplicity. In cases where high accuracy desired, this should conjunction other methods further against accurate first-principles shear-slipping calculations. addition, crystal-level combination molecular-level dissociation energy weakest bond shown well correlated impact sensitivity variety energetic

Language: Английский

Citations

1
Constructing Layered Structure Amidine-Based Pentazolate Salts with Low Sensitivity DOI
Pengfei Wang, Li-Le Liu,

Zebang Sun

et al.

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(30), P. 4114 - 4120

Published: Jan. 1, 2024

A series of layered structure, low sensitivity cyclo-N 5 − salts based on amidine were synthesized.

Language: Английский

Citations

1
New potential HEDMs with a pyridazine core: Structural modeling and assessment of thermochemical properties DOI Creative Commons
Dmitry V. Khakimov, T. S. Pivina

FirePhysChem, Journal Year: 2023, Volume and Issue: 4(1), P. 42 - 47

Published: June 16, 2023

The results of modeling the structure compounds 2,4,7,9-tetranitrobenzo[c]cinnoline (1) and 1,2,3,4-tetrazino[5,6-f]pyridazino-1,2,3,4- tetrazine 1,3,7,9-tetra-N-oxides (2) containing a pyridazine core are presented. in gas phase was estimated by quantum chemistry methods (DFT, B3LYP), on basis which Atom-Atom Potentials method used to model crystal packings 35 most common space symmetry groups, made it possible identify optimal structural classes corresponding them. Some physicochemical properties have been calculated. It has determined that under consideration molecular-crystal density 2 g·cm−3 high enthalpy formation, indicates prospects for their use as high-energy-density materials.

Language: Английский

Citations

3
Detonation performance enhancement through a positional isomerism modification strategy DOI
Yong Hu, Zujia Lu,

Wen‐Shuai Dong

et al.

New Journal of Chemistry, Journal Year: 2022, Volume and Issue: 46(29), P. 13874 - 13879

Published: Jan. 1, 2022

A new energetic molecule 4-amino-8-nitro-3-(1 H -tetrazol-5-yl)pyrazolo[5,1- c ][1,2,4]triazin-7(6 )-one (PTT) was designed and synthesized through a framework regiochemical modulation approach.

Language: Английский

Citations

5