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56. Performance enhancement strategy for tetrazoles based on nitrogen–boron bonds.

Author

Wang, Kunkai, Yang, Kaidi, Li, Heng, Zhang, Junlin, Wu, Minjie, Li, Xiangzhi, Xue, Qi, Wang, Bozhou, and Bi, Fuqiang

Subjects
HEAT of combustion, TETRAZOLES, ELECTRIC potential, AMINO group, NITROGEN, BORANES, COMBUSTION
Abstract

Based on N–B bonds, a novel strategy was developed for improving the energetic performance of tetrazoles. By employing the amino neighboring group participation, the azolyl borane compound 7 was selectively constructed, which exhibited excellent stability in water and air. This strategy solved the acidity problem of tetrazole as well as increasing the heat of detonation and combustion by 25% and 36%, respectively. Through laser ignition experiments, it also improved the combustion performance of tetrazoles. In DSC experiments, thermal decomposition temperatures of N–B covalent compounds were elevated as well. In an electrostatic potential calculation and sensitivity test, N–B covalent compounds exhibited good sensitivity (IS > 40 J and FS > 360 N). Through TG-DSC-FTIR-MS and in situ IR experiments, decomposition products were investigated to determine the next optimization stage for heat of detonation. It offered a significant potential for development to incorporate the N–B bond into nitrogen-rich compounds. [ABSTRACT FROM AUTHOR]

Published
2023
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66. In situcoating of energetic crystals: A compact core-shell structure with highly reduced sensitivity

Author

Duan, Binghui, Mo, Hongchang, Tan, Bojun, Xu, Minghui, Lu, Xianming, Liu, Ning, and Wang, Bozhou

Abstract

•A facile, efficient and industrially potential in situpolymerization method was used to coat three nitramine explosives.•The prepared core-shell composites featured significantly reduced sensitivity with ignorable energy loss.•The significantly enhanced polymorphic stability of CL-20 and HMX was validated.•The detailed formation mechanism of core-shell structure was illustrated.

Published
2023
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93. Comparative Theoretical Investigation on Energetic Substituted Furazanyl Ethers

Author

Liu, Ning, Shu, Yuanjie, Zeman, Svatopluk, Wang, Bozhou, Wang, Wenliang, Liu, Ning, Shu, Yuanjie, Zeman, Svatopluk, Wang, Bozhou, and Wang, Wenliang

Abstract

Furazanyl ether has great potential to be an important candidate as a casting explosive and energetic plasticizer. The density functional theory (DFT) method was used to investigate the heats of formation (HOFs), molecular stability, detonation performance and melting point of a series of substituted furazanyl ethers at B3LYP/6-311G(d,p) level. The results show that the introduction of –N3 or –N(O)=N– groups significantly improves the HOFs values of the derivatives. The bond dissociation energies (BDEs) were analyzed, showing that the N–O bond in the furazan ring is the weakest for most compounds and the ring is vulnerable to cleavage in thermal decomposition. The calculation of density, detonation velocities and detonation pressures suggests that the substitution of –NF2, –CF(NO2)2, furoxan or –N(O)=N– group is an effective method for enhancing their detonation performance. The melting points were determined according to the variation of specific heat capacity, and good estimates were obtained in comparison with the available experimental data. Taking into account the detonation performance and melting point, four compounds are favoured for application in melt cast explosive or energetic plasticizers., Furazanyl ether má velký potenciál být důležitým kandidátem jako litelná výbušina a energetický plastifikátor. Metoda teorie funkční hustoty (DFT) byla použita pro zkoumání slučovacího tepla (HOF), molekulární stability, detonačního účinku a bodu tání řady substituovaných furazanyletherů na úrovni B3LYP / 6-311G (d, p). Výsledky ukazují, že zavedení skupin -N3 nebo -N (O) = N- výrazně zlepšuje hodnoty HOF derivátů. Byly analyzovány vazebné disociační energie (BDEs), což ukazuje, že vazba N-O ve furazanovém kruhu je nejslabší u většiny sloučenin a kruh je citlivý na štěpení při tepelném rozkladu. Výpočet hustoty, detonační rychlosti a detonačních tlaků naznačuje, že substituce skupiny -NF2, -CF (NO2) 2, furoxanu nebo -N (O) = N- je účinná metoda pro zvýšení jejich detonační účinnosti. Teploty tání byly stanoveny podle variability specifické tepelné kapacity a byly získány dobré odhady ve srovnání s dostupnými experimentálními daty. S přihlédnutím k detonačnímu účinku a teplotě tání jsou vhodné pro použití jako výbušiny nebo energetické plastifikátory čtyři ze studovaných sloučenin.

Published
2019

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