Solid‐Solid Phase Transformation Behavior of ϵ‐CL‐20 Induced by Typical Organic Solvents: A Theoretical and Experimental Study DOI Open Access
Ya Guo,

Duoxue Xu,

Zhicheng Guo

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 4, 2024

Abstract The solid‐solid phase transformation of ϵ ‐CL‐20 induced by external conditions is one the bottlenecks limiting widespread applications CL‐20‐based energetic materials. Herein, we report investigation on influence solvent polarity behavior both theoretically and experimentally. Density functional theory (DFT) calculation was performed to evaluate possibility organic molecules from perspective electronic structure molecular variations. Additionally, experimental study 1,2‐dichloroethane, ethanol, methanol gas environment conducted. Solvent with higher confirmed significantly vary surface electrostatic potential conformation molecule. Furthermore, critical temperature decreased when using inducing polarity. And observed maximum rate highest solvent. A four‐parameter model established describe process as a function time based results. Possible mechanism proposed. Hopefully, these results will be beneficial for rational preparation utilization

Language: Английский

Mechanism investigation on solid-solid phase transition of CL-20 induced by water vapor DOI
Ya Guo,

Xuetong Cai,

Fangbao Jiao

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The solid–solid phase transition behavior and mechanism of ε-CL-20 to α-CL-20 induced by H 2 O have been elucidated experimentally theoretically.

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
Shock Response in Cage-like Polynitrocubane High-Energy-Density Materials: Competition between Strain Energy and Structural Symmetry DOI Creative Commons
Qingguan Song, Meng Li,

Shengli Jiang

et al.

Energetic Materials Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: May 1, 2025

Language: Английский

Citations

0
Desensitization and stabilization of HMX crystals by intercalation of crosslinked graphene oxide DOI
Xue-Xue Zhang, Xing Zhang, Chi Zhang

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 158192 - 158192

Published: Nov. 1, 2024

Language: Английский

Citations

3
Chemical Reaction Mechanisms and Models of Energetic Materials: A Perspective DOI Creative Commons
Meng Li, Qingguan Song, Chuang Yao

et al.

Energetic Materials Frontiers, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 1, 2024

Language: Английский

Citations

2
Solvent Vapor/Gas-Induced Guest Transport and Exchange of a Nonporous Organic Crystal to Construct Smart Host–Guest Energetic Materials DOI
Xiaomin Song,

Haobin Zhang,

Dengyu Jin

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(39), P. 52264 - 52276

Published: Sept. 18, 2024

Supramolecular materials with advanced properties constructed by intermolecular interactions have attracted extensive attention in many fields, such as sensing, catalysis, and biomedicine. However, the field of energetic materials, limited tight-packed crystal structure explosives strong interaction forces, most supramolecular can only be obtained organic solution or under extreme external loading (high temperature/high pressure). Given practical issues safety risks, operational difficulties, serious environmental pollution, large-scale production existing technology, a new method constructing host-guest solvent vapor/gas induction is proposed. This gas-solid reaction takes advantage metastable from solvate (HNIW/ACN), cleverly opens fast channel for gas molecules to enter cell cavities, which results highly efficient preparation (HNIW/CO

Language: Английский

Citations

1
Solid‐Solid Phase Transformation Behavior of ϵ‐CL‐20 Induced by Typical Organic Solvents: A Theoretical and Experimental Study DOI Open Access
Ya Guo,

Duoxue Xu,

Zhicheng Guo

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 4, 2024

Abstract The solid‐solid phase transformation of ϵ ‐CL‐20 induced by external conditions is one the bottlenecks limiting widespread applications CL‐20‐based energetic materials. Herein, we report investigation on influence solvent polarity behavior both theoretically and experimentally. Density functional theory (DFT) calculation was performed to evaluate possibility organic molecules from perspective electronic structure molecular variations. Additionally, experimental study 1,2‐dichloroethane, ethanol, methanol gas environment conducted. Solvent with higher confirmed significantly vary surface electrostatic potential conformation molecule. Furthermore, critical temperature decreased when using inducing polarity. And observed maximum rate highest solvent. A four‐parameter model established describe process as a function time based results. Possible mechanism proposed. Hopefully, these results will be beneficial for rational preparation utilization

Language: Английский

Citations

0