Preparation of Polydopamine Functionalized HNIW Crystals and Application in Solid Propellants DOI Open Access

Fengdan Zhu,

Chang Liu, Desheng Yang

et al.

Polymers, Journal Year: 2024, Volume and Issue: 16(11), P. 1566 - 1566

Published: June 1, 2024

The application of hexanitrohexaazaisowurtzitane (HNIW) as an oxidizer in solid propellants aligns with the pursuit high-energy materials. However, phase transformation behavior and high impact sensitivity HNIW are its limitations. Due to strong adhesion mild synthesis conditions, polydopamine (PDA) has been employed modify HNIW. method suffers from a slow coating process non-ideal effect under short reaction time. Herein, oxygen-accelerated dopamine situ polymerization was developed. It found that oxygen not only reduced time but also contributed forming dense uniform PDA layer. HNIW@PDA coated for 6 h exhibited most favorable performance, delay 20.8 °C transition temperature reduction 145.45% sensitivity. -OH groups on surface enhanced interaction between polymer binders, resulting 20.36% dewetting percentage. lower content (1.17%) resulted minimal variation heat explosion HNIW@PDA-based HTPB propellant (6287 kJ/kg) comparison HNIW-based (6297 kJ/kg). Hence, expected offer alternative promising safety mechanical performance compared existing propellants, thus facilitating propellants. This work presents low-cost efficiently inhibiting polycrystalline explosives reducing offers potential approach enhance interfacial nitro-containing binders.

Language: Английский

Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations DOI
Xinyi Li, Baoguo Wang, Yafang Chen

et al.

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(2)

Published: Jan. 18, 2025

Language: Английский

Citations

1
Progress in Energy−Safety Balanced Cocrystallization of Four Commercially Attractive Nitramines DOI Creative Commons
Veerabhadragouda B. Patil, Svatopluk Zeman

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(17), P. 7361 - 7388

Published: Aug. 19, 2024

In 2011, cocrystallization of energetic materials became a hot topic and pathway to overcome the energy−safety contradiction; especially for commercially attractive nitramines, it first preference researchers. The present review focuses on energetic−energetic four CL20, HMX, BCHMX, RDX, structural aspects these cocrystals, their influence thermochemical detonation properties. Cocrystallization has proven be crystal engineering technique achieve safety morphological suitability cocrystals (EECCs). Overall, in most cases, impact sensitivities EECCs are decreased, this is phenomenal change; however, needed adjust with properties slightly, negligible if coformer (EMs) properly chosen. There other notable variations morphologies packing crystals, including key such as relatively high density melting point. These changes occur due binding energy, trigger bond length, cohesive energy during cocrystallization. Researchers highly focused nitramines; earlier reported methods lacking selectivity scalability. When comes adoption industrial scale production EECCs, more difficult. We conducted thorough literature survey. Also we discussed about recently developed VPSZ coagglomeration method, which provides huge opportunity tune performance existing easy up level.

Language: Английский

Citations

6
Initial Decomposition Mechanism of NH3OH+N5– Crystal under Thermal and Shock Loading: A First-Principles Study DOI
Rui Zhu, Shuangfei Zhu, Shuhai Zhang

et al.

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(11), P. 2121 - 2129

Published: March 7, 2024

NH

Language: Английский

Citations

3
Investigating the decomposition mechanism of CL-20/MTNI cocrystal explosive under high temperature and high pressure using ReaxFF/lg molecular dynamics simulations DOI

Jian-sen Mao,

Baoguo Wang, Yafang Chen

et al.

Materials Today Communications, Journal Year: 2023, Volume and Issue: 38, P. 107993 - 107993

Published: Dec. 30, 2023

Language: Английский

Citations

5
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations DOI

Jian-sen Mao,

Baoguo Wang, Rui Zhu

et al.

Journal of Molecular Modeling, Journal Year: 2023, Volume and Issue: 29(11)

Published: Nov. 1, 2023

Language: Английский

Citations

4
Coalescence of Al2O3/Al, MgO/Mg, and MgO/Al two nanoparticles during combustion DOI
Chongchong She, Jiaming Gao, Zhi Wang

et al.

Applied Surface Science, Journal Year: 2023, Volume and Issue: 649, P. 159157 - 159157

Published: Dec. 16, 2023

Language: Английский

Citations

4
The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy DOI
Lu Shi, Xiaohui Duan, Hongzhen Li

et al.

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(17), P. 2322 - 2332

Published: Jan. 1, 2024

This work employed variable-temperature THz spectroscopy to analyze the structural evolution of host–guest energetic CL-20/H 2 O and solvates, as well mechanism intermolecular interactions using DFT calculation MD simulation.

Language: Английский

Citations

1
Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations DOI Creative Commons
Zijian Sun, Jincheng Ji, Weihua Zhu

et al.

Molecules, Journal Year: 2023, Volume and Issue: 29(1), P. 56 - 56

Published: Dec. 21, 2023

ReaxFF-lg molecular dynamics method was employed to simulate the decomposition processes of IHEM−1 nanoparticles at high temperatures. The findings indicate that initial paths with different sizes varying temperatures are similar, where bimolecular polymerization reaction occurred first. Particle size has little effect on pathway, whereas there differences in numbers species during and their evolution trends. formation hydroxyl radicals is dominant mechanism highest frequency. degradation rate molecules gradually increases increasing temperature. smaller exhibit greater constants. activation energies for lower than reported experimental values bulk explosives, which suggests a higher sensitivity.

Language: Английский

Citations

2
Temperature-dependent decomposition of the CL-20/MTNP cocrystal after phase separation DOI
Fang Yang, Zongwei Yang, Qian Yu

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(10), P. 8547 - 8558

Published: Jan. 1, 2024

The thermal decomposition of CL-20/MTNP was identified to be a typical heterogeneous reaction with phase separation before decomposition, and the subsequent strongly temperature-dependent.

Language: Английский

Citations

0
Preparation of Polydopamine Functionalized HNIW Crystals and Application in Solid Propellants DOI Open Access

Fengdan Zhu,

Chang Liu, Desheng Yang

et al.

Polymers, Journal Year: 2024, Volume and Issue: 16(11), P. 1566 - 1566

Published: June 1, 2024

The application of hexanitrohexaazaisowurtzitane (HNIW) as an oxidizer in solid propellants aligns with the pursuit high-energy materials. However, phase transformation behavior and high impact sensitivity HNIW are its limitations. Due to strong adhesion mild synthesis conditions, polydopamine (PDA) has been employed modify HNIW. method suffers from a slow coating process non-ideal effect under short reaction time. Herein, oxygen-accelerated dopamine situ polymerization was developed. It found that oxygen not only reduced time but also contributed forming dense uniform PDA layer. HNIW@PDA coated for 6 h exhibited most favorable performance, delay 20.8 °C transition temperature reduction 145.45% sensitivity. -OH groups on surface enhanced interaction between polymer binders, resulting 20.36% dewetting percentage. lower content (1.17%) resulted minimal variation heat explosion HNIW@PDA-based HTPB propellant (6287 kJ/kg) comparison HNIW-based (6297 kJ/kg). Hence, expected offer alternative promising safety mechanical performance compared existing propellants, thus facilitating propellants. This work presents low-cost efficiently inhibiting polycrystalline explosives reducing offers potential approach enhance interfacial nitro-containing binders.

Language: Английский

Citations

0