[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 …

Exploring reaction mechanism for ammonia/methane combustion via reactive molecular dynamics simulations

J Wang, XZ Jiang, KH Luo - Fuel, 2023 - Elsevier
Ammonia has gained growing attention as a carbon-free fuel. However, extensive studies
are still needed to clarify and complete reaction mechanisms for ammonia combustion over …

[HTML][HTML] Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

M Chen, W Li, H Zhang, M Liu, J Zhang, X Li… - Energy Advances, 2023 - pubs.rsc.org
Development of aviation and aerospace fuels requires deep insight into the pyrolysis and
combustion mechanisms. However, rapid and complex reactions during fuel combustion …

Progress towards nanoengineered energetic materials

RA Yetter - Proceedings of the Combustion Institute, 2021 - Elsevier
Given the constraints on typical bond energies and the commonality of final products
produced from combustion of Csingle bondHsingle bondNsingle bond O based energetic …

A numerical investigation on heterogeneous combustion of aluminum nanoparticle clouds

X Zou, N Wang, J Wang, Y Feng, B Shi - Aerospace Science and …, 2021 - Elsevier
This study investigated the heterogeneous combustion of nano-sized aluminum dust clouds.
A numerical model was developed to capture the combustion properties of aluminum …

A physiochemical model for the combustion of aluminum nano-agglomerates in high-speed flows

Q Chu, X Chang, D Chen - Combustion and Flame, 2022 - Elsevier
A theoretical model of aluminum nanoparticle (ANP) and agglomerates has been developed
to highlight the effect of flow-particle interactions and heat conduction within particles. To …

Interplay of shell evolution and oxidation depth on the ignition and combustion behavior of aluminum nanoparticles

Y Lu, L Ye, F Wang, L Zhang, Y Bi, H Cong, M Bi - Fuel, 2023 - Elsevier
Shell morphology and oxidation depth can significantly affect the combustion effectiveness
of aluminum nanoparticles (ANPs). This study presents an approach to dynamically detect …

[HTML][HTML] Anti-sintering behavior and combustion process of aluminum nano particles coated with PTFE: A molecular dynamics study

J Liu, H Zhang, QL Yan - Defence Technology, 2023 - Elsevier
The characteristic of easy sintering of aluminum nanoparticle (ANP) limits its application in
solid propellants. Coating ANP with fluoropolymer could effectively improve its combustion …

Experimental study on the collision behaviors of micron-sized aluminum droplets with solid wall in high temperature burned gas

Z Ma, Z Wei, Y Feng, C Wang, W Dong, N Wang… - Aerospace Science and …, 2021 - Elsevier
The collision and deposition behaviors of aluminum/alumina droplets on a solid wall play a
crucial role in improving the engine performance of a solid rocket motor (SRM). This study …

Experimental study on aluminum particles combustion in a turbulent jet

J Zhang, Z Xia, L Ma, L Huang, Y Feng, D Yang - Energy, 2021 - Elsevier
In this study, experimental investigation on the aluminum particles turbulent jet flame is
carried out. The fluidized aluminum particles ignite and burn in the post-flame environment …