[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo… - Progress in Energy and …, 2023 - Elsevier
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Advanced preparation and processing techniques for high energy fuel AlH3

M Yu, Z Zhu, HP Li, QL Yan - Chemical Engineering Journal, 2021 - Elsevier
As a novel energetic material, aluminum hydride (AlH 3) has attracted much attention
because of its high hydrogen storage capacity and rapid dehydrogenation at low …

Energy output characteristics and safety design of Al-AlH3 composite dust for energetic material additive

W Cao, X Zhang, Y Jia, Z Zhou, W Li, Q Xiao, S Xu… - Combustion and …, 2023 - Elsevier
Aluminum (Al) is the most widely used metal additive in energetic materials, but its
application is limited due to its oxidizable nature. However, aluminum hydride (AlH 3) could …

Study on mechanisms of methane/hydrogen blended combustion using reactive molecular dynamics simulation

X Liu, M Zhao, M Feng, Y Zhu - International Journal of Hydrogen Energy, 2023 - Elsevier
Methane is an ideal alternative to other fossil fuels but requires great bond strength to bond
dissociation, which leads to poor ignition performance. Hydrogen, as a promising and …

Thermal oxidation and heterogeneous combustion of AlH3 and Al: a comparative study

J Liu, J Yuan, H Li, A Pang, P Xu, G Tang, X Xu - Acta Astronautica, 2021 - Elsevier
Aluminum hydride (AlH 3) is currently receiving considerable attention due to its potential to
replace aluminum (Al) as a new metal fuel in solid propellants. In this study, simultaneous …

Effect of α-AlH3 content on ignition and combustion characteristics of multicomponent mixtures

P Xu, X Yuan, J Liu, H Liu, J Zhou - Fuel, 2023 - Elsevier
Abstract Aluminum hydride (alane, AlH 3) is a promising energetic material that can
significantly increase the specific impulse of propellants while lowering the combustion …

A novel dry water with perfluorohexanone for explosion suppression of AlH3

C Xue, H Jiang, C Zhu, W Gao - Chemical Engineering Science, 2023 - Elsevier
AlH 3 is a promising candidate for hydrogen storage, but has high explosion risk. To prevent
the accident of AlH 3, the novel dry water (DW) was applied to the suppression of AlH 3 …

A comparative investigation of the explosion mechanism of metal hydride AlH3 dust and Al/H2 mixture

C Zhu, W Gao, H Jiang, C Xue, Z Zhu, G Tang - International Journal of …, 2024 - Elsevier
Aluminum hydride (AlH 3) is an excellent hydrogen storage material, whereas hydrogen is
easily released because of the low-temperature dehydrogenation characteristic. Therefore …

Insight into energy release characteristics of TiH2 dust explosion through ignition experiments and molecular dynamic simulations

T Zhang, J Zhang, S Geng, X Zhang, R Liu, G Fu… - Process Safety and …, 2024 - Elsevier
TiH 2 is an efficient hydrogen storage material with high energy density and relatively stable
chemical quality, which is commonly used in metal sponge production, hydrogen storage …

Effect of stearic acid coating on the flame propagation and reaction mechanism of AlH3

Y Zhang, W Li, Q Pei, X Zhang, Z Zhou, S Xu, Y Lan… - Fuel, 2024 - Elsevier
AlH 3 is considered to be the most promising high-energy additive and stearic acid (SA) is a
common passivation coating material to enhance stability. To explore the effect of coating of …