Polynitrobenzene Derivatives, Containing -CF3, -OCF3, and -O(CF2)nO- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study DOI Creative Commons
Jelena Tamulienė, Jonas Šarlauskas

Energies, Journal Year: 2024, Volume and Issue: 17(23), P. 6126 - 6126

Published: Dec. 5, 2024

We performed a theoretical investigation of the fluorinated compounds’ morphology and stability. The research was conducted using widely adopted DFT approach, specifically B3LYP method cc-pVTZ basis set, aiming to design high-energy materials that exhibit low sensitivity, toxicity, instability, reduced proneness decomposition or degradation over short period. In paper, we presented results for compounds whose total energy is lowest. Their thermal chemical stability evaluated based on indicators such as cohesion, hardness, softness. oxygen–fluorine balance assessed determine sensitivity these advanced materials. density, detonation pressure, velocity selected conformers were theoretically obtained reveal influence -CF3, -OCF3, cyclic -O(CF2)nO- fragments energetic properties nitroaromatics well their resistance shock stimuli. enable prediction achieve favorable between power Based achieved, put forward CF3N2, OCF3N2, C2F6N2, 1CF2N2/O2CF2N2, 2CF4N2/O2C2F4N2 practical usage because possess greater compared tetryl better explosive than TNT.

Language: Английский

Explosion power evaluation based on the energy absorption characteristics of expansion tube structure DOI
Zizhen Qi, Yuliang Lin, Wen Liang

et al.

International Journal of Impact Engineering, Journal Year: 2024, Volume and Issue: 186, P. 104886 - 104886

Published: Jan. 9, 2024

Language: Английский

Citations

19
Elaborating NH-Bridged Nitrogen-Rich Energetic Materials via Base-Mediated Dimroth Rearrangement: Synthesis, Characterization, and Performance Study DOI
Manojkumar Jujam, Vikas D. Ghule, Srinivas Dharavath

et al.

The Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 89(11), P. 8192 - 8200

Published: May 23, 2024

The pursuit of heat-resistant energetic materials featuring high thermostability and energy has gained keen interest in recent years owing to their use coal mining aerospace domains. In this study, we synthesized 4-((4,6-diamino-1,3,5-triazin-2-yl) amino)-1

Language: Английский

Citations

4
Energetic Materials Photolysis Footprint in High-Order Harmonic Generation DOI

Xinyue Xie,

Wei-Wei Yu,

Yao Xiao

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 6, 2025

Photolysis of energetic materials offers safer and more controllable advantages compared to traditional ignition methods. Tracking the group electron dynamics during photolysis is currently a hot challenging topic. In this work, we used time-dependent density functional theory (TDDFT) study high-order Harmonic generation (HHG) induced by strong laser interaction with an isolated CH

Language: Английский

Citations

0
Construction of reliable QSPR models for predicting the impact sensitivity of nitroenergetic compounds using correlation weights of the fragments of molecular structures DOI Creative Commons
Shahram Lotfi, Shahin Ahmadi, Alla P. Toropova

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: April 1, 2025

Impact sensitivity is a critical property of energetic molecules, indicating their tendency to react when subjected mechanical stimuli such as impact. Nitro compounds are widely used explosives across industrial, military, and civilian applications, making safe handling significant concern for engineers scientists working with these materials. Predicting whether molecule has the potential pose safety risks therefore great importance. This study aimed develop QSPR model predicting impact 404 nitro using Monte Carlo algorithm implemented in CORAL-2023 software. The Simplified Molecular Input Line Entry System (SMILES) was employed represent molecular structures, while correlation weight descriptors were computed. Four target functions (TF0, TF1, TF2, TF3) generate robust models. first applied optimization without inclusion IIC (information index correlation) or CII (correlation information); second incorporated IIC; third CII; fourth both CII. Comparative statistical analyses indicated that integrating demonstrated superior predictive performance, best results observed split 2 (R2Validation = 0.7821, IICValidation 0.6529, CIIValidation=0.8766, Q2Validation 0.7715, [Formula: see text] 0.7464).

Language: Английский

Citations

0
A New Design Strategy for Constructing Powerful Cage Energetic Compounds With Low Sensitivity: The Combination of a Nitrogen‐Rich Cage, Nitro Groups, and Amino Groups Based on a One‐Step Reaction With the Perfect Atomic Efficiency DOI

Jing Lv,

Guan-chen Dong,

Zusheng Hang

et al.

International Journal of Quantum Chemistry, Journal Year: 2025, Volume and Issue: 125(9)

Published: April 22, 2025

ABSTRACT In the present study, a novel strategy for constructing new cage energetic compounds with both high energy and low sensitivity was proposed. That is to use 3D nitrogen‐rich compound as core parent molecule set basis obtaining energy, followed by introduction of moderate number nitro groups into cage, which are linked carbon atoms further improve without increasing obviously controlling reaction difficulty caused too many possible. The amino were introduced structure also adjust balance sensitivity. Finally, more importantly, formation nitro/amino achieved synchronously typical attractive one‐step (The Diels–Alder reaction) possesses 100% atomic efficiency. Based on this strategy, six series amino‐substituted azoles used dienes react different dienophiles like tetranitroethylene (TNE) form final products. From theoretical investigation results, five optimal (PA0, PB0, PC0, PE0, PE1) barrier (11.2–31.6 kcal/mol) may CL‐20 TNT together, have been screened out advanced successfully. This study provide feasible unique perspective developing compounds.

Language: Английский

Citations

0
Selective coreduction of CO2 and NO3− for urea synthesis via electrochemical pathway modulated by p-block metal-doped copper oxides DOI
Kailun Yu, Hui Wang, Wenchao Yu

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 163048 - 163048

Published: April 1, 2025

Language: Английский

Citations

0
In situ self-crosslinking binder system − enhances the mechanical performance gain of composite energetic materials DOI
Kai Han, Shijiao Li,

Kaixin Tan

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 494, P. 152812 - 152812

Published: June 6, 2024

Language: Английский

Citations

3
Advanced Tetracyclic Heat-resistant Energetic Materials Based on Bis (4-nitropyrazole) Bridged 1,2,4-triazole DOI
Luyao Chen, Wei Hu,

Caijin Lei

et al.

Dalton Transactions, Journal Year: 2024, Volume and Issue: 53(30), P. 12641 - 12648

Published: Jan. 1, 2024

An advanced tetracyclic heat-resistant explosive compound 3 with high thermal stability and good detonation performance was prepared by introducing a high-energy bis(4-nitropyrazole) bridge between two 4 H -1,2,4-triazole-3,4-diamine frameworks.

Language: Английский

Citations

3
A new crystal form of Hx2TNBI·2H2O through solvent-induced crystallization DOI Creative Commons

Bibo Li,

Xiaolong Li, Yang Liu

et al.

Energetic Materials Frontiers, Journal Year: 2024, Volume and Issue: 5(2), P. 112 - 120

Published: April 1, 2024

Polymorphism is universal in energetic materials (EMs), which originated from the differences of molecular conformers and stacking mode. The polymorphic transition may lead to change crystal structure properties EMs. In this work, β-Hx2TNBI·2H2O (β-1) was successfully synthesized through solvent-induced conformational Hx2TNBI·2H2O. From perspective quantum chemistry dynamics, changes caused by different conformations are discussed detail, leads difference results show that β-1 featured wave-like stacking, making it less sensitive external mechanical stimuli than α-Hx2TNBI·2H2O (α-1) (α-1: IS > 6 J, FS 288 N; β-1: 20 360 N). α-1 better aromaticity, gives higher thermal stability Td = 186 °C; 146 °C). Simultaneously, compared with β-1, has density detonation performance. This work provides a new effective way safety

Language: Английский

Citations

2
3-(3,5-Dinitrophenyl)-5-amino-1,2,4-oxadiazole：Synthesis, Structure and Properties of a Novel Insensitive Energetic Material DOI
Bin-shan Zhao,

Baolong Kuang,

Mou Sun

et al.

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(19), P. 2491 - 2497

Published: Jan. 1, 2024

A novel heat-resistant energetic compound 3-(3,5-dinitrophenyl)-5-amino-1,2,4-oxadiazole with low mechanical sensitivity on the basis of combining dinitrobenzene and aminooxadiazole was synthesized through a simple method in this work.

Language: Английский

Citations

1