journal article·2026-06

Atomic-scale simulation reveals the mechanisms of humidity-induced oxidation deactivation of Nano-Al powder

Mo Chen, Biao He, Zhiwei Han, Yaning Li, Wei Liu, Jingyan Wang

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OpenAlex topics: Energetic Materials and Combustion · Environmental remediation with nanomaterials · High-Temperature Coating Behaviors

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References (68)

Show source-provided references
1. Comparative study on combustion behavior of aluminum-based alloy fuels and aluminum powder in solid propellants10.3390/met13081492 ↗
2. Pore structure regulation of aluminum powder as a filler for high energy solid propellants10.1016/j.matchemphys.2024.128911 ↗
3. Nano-aluminum as energetic material for rocket propellants10.1016/j.msec.2006.09.030 ↗
4. Energy release effect of micro-nano self-assembled aluminum powders and application in composite explosives10.1016/j.csite.2024.105024 ↗
5. Effects of nano-sized aluminum on detonation characteristics and metal acceleration for RDX-based aluminized explosive10.1016/j.dt.2020.12.001 ↗
6. Particle size and gas environment effects on blast and overpressure enhancement in aluminized explosives10.1016/j.proci.2012.05.069 ↗
7. Hydrogen production by oxidation of aluminum nanopowder in water under the action of laser pulses10.1016/j.ijhydene.2023.03.096 ↗
8. Combined usage of sodium borohydride and aluminum powder for high-performance hydrogen generation10.1002/fuce.201100015 ↗
9. Study on the hydrogen production law and reaction kinetics mechanism of aluminum powder oxidation under different moisture content conditions10.1016/j.ijhydene.2024.12.303 ↗
10. Parameters of aluminum nanopowders activity after long-term storage in an airtight container10.1002/prep.201800178 ↗
11. Research of hydrogen generation by the reaction of Al-based materials with water10.1016/j.jpowsour.2012.08.078 ↗
12. Ageing Characteristics of Alexr Nanosize Aluminium
13. TEM investigation of nanophase aluminum powder10.1017/S1431927605050336 ↗
14. Room-temperature ferromagnetism in an amorphous alumina on the surface of aluminum nanoparticles10.1016/j.jallcom.2018.11.018 ↗
15. Parallel molecular dynamics simulations for the oxidation of an aluminium nanocluster10.1088/0953-8984/10/49/031 ↗
16. Influence of humidity on the thermal behavior of aluminum nanopowders10.1016/j.matchemphys.2005.07.064 ↗
17. Effect of storage environment on hydrogen generation by the reaction of Al with water10.1039/C6RA25563A ↗
18. Effect of humidity on hydrogen production reaction and explosion characteristics of aluminum powder: a comparative study between industrial polishing dust and spherical aluminum powder10.1016/j.psep.2025.107381 ↗
19. Accelerated ageing of micron- and nano-sized aluminum powders: metal content, composition and non-isothermal oxidation reactivity10.1016/j.actaastro.2018.08.001 ↗
20. Effect of aluminum Nanopowder characteristics on preparation and performance of Al-metal oxide Nanoenergetic mixtures
21. Theory of the oxidation of metals10.1088/0034-4885/12/1/308 ↗
22. Study of the nature of surfaces with polar molecules II. The adsorption of water on Aluminas10.1016/0021-9517(63)90131-3 ↗
23. Effect of chemisorption and physisorption of water on the surface structure and stability of alpha-alumina10.1111/j.1151-2916.1999.tb02225.x ↗
24. ReaxFF: a reactive force field for hydrocarbons10.1021/jp004368u ↗
25. Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes10.1021/jp046244d ↗
26. Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations10.1007/s11051-023-05739-w ↗
27. Study on corrosion behavior and mechanism of Fe-Cr alloy in chloride-containing environments based on reactive molecular dynamics10.1016/j.electacta.2025.147576 ↗
28. Revealing al–O/al–F reaction dynamic effects on the combustion of aluminum nanoparticles in oxygen/fluorine containing environments: a reactive molecular dynamics study meshing together experimental validation10.1016/j.dt.2023.12.004 ↗
29. Ignition and combustion of nano-sized aluminum particles: a reactive molecular dynamics study10.1016/j.combustflame.2018.12.033 ↗
30. Study of ignition and combustion of aluminum/ethanol Nanofluid based on reactive molecular dynamics simulation
31. Structure and behavior of oxide-coated aluminum in contact with acidic and alkaline aqueous solutionsa reactive molecular dynamics simulation study10.1021/acs.jpcc.2c06617 ↗
32. Effects of oxide-shell structures on the dynamics of oxidation of Al nanoparticles10.1063/1.3425888 ↗
33. Size effect on the oxidation of aluminum nanoparticle: multimillion-atom reactive molecular dynamics simulations10.1063/1.4823984 ↗
34. Atomistic origin of the complex morphological evolution of aluminum nanoparticles during oxidation: a chain-like oxide nucleation and growth mechanism10.1021/acsnano.8b07633 ↗
35. Ignition and oxidation of core–shell al/Al2O3 nanoparticles in an oxygen atmosphere: Insights from molecular dynamics simulation10.1021/acs.jpcc.8b09858 ↗
36. Molecular dynamic simulation of Aluminum–water reactions using the ReaxFF reactive force field10.1016/j.ijhydene.2011.02.035 ↗
37. Aluminum nanotubes as an efficient catalyst for hydrogen production via thermochemical water splitting: a reactive molecular dynamics simulation10.1039/D3CP00890H ↗
38. Evaluating the chemical kinetics of aluminium/alumina/water reactions using molecular dynamics10.1016/j.commatsci.2025.113982 ↗
39. Molecular dynamics simulation on the reaction of nano-aluminum with water: size and passivation effects10.1039/C9RA08484C ↗
40. Effect of particle size on melting of aluminum at nano scales10.1021/jp0724774 ↗
41. PACKMOL: a package for building initial configurations for molecular dynamics simulations10.1002/jcc.21224 ↗
42. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
43. Ewald summation and multiple time step methods for molecular dynamics simulation of biological molecules10.1016/S0166-1280(99)00314-0 ↗
44. Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool10.1088/0965-0393/18/1/015012 ↗
45. Aging behavior of aluminum nanopowders: accelerated aging experiments and modeling of the influence of temperature and humidity on the aluminum content10.1007/s11051-021-05206-4 ↗
46. Structural, Surface, and catalytic properties of Aluminas10.1016/B978-0-12-800127-1.00003-5 ↗
47. Γ-Alumina and amorphous silica–alumina: structural features, acid sites and the role of adsorbed water10.1007/s11244-017-0838-5 ↗
48. Coordinatively unsaturated Lewis acidic aluminum sites in zeolites for direct partial oxidation of methane10.1039/D5CY00450K ↗
49. Abnormally long O–O bond in Trans-HOON: an exemplary charge-shift bond10.1021/acs.jpca.5c02743 ↗
50. A benchmark study of dioxygen complexes based on Coupled Cluster and Density Functional Theory10.21468/SciPostChem.3.1.001 ↗
51. Fundamental study on mechanisms of thermal decomposition and oxidation of aluminum hydride10.1021/acs.jpcc.9b07118 ↗
52. Al–H bond formation in hydrated aluminum oxide cluster anions10.1063/1.2150813 ↗
53. Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion10.1021/jp203290b ↗
54. The pro-oxidant activity of aluminum10.1016/j.freeradbiomed.2003.11.017 ↗
55. Chainlike products from the reaction of aluminum nanoparticles in HF atmosphere: an atomic insight10.1007/s10853-022-07714-7 ↗
56. Mobility law of dislocations with several character angles and temperatures in FCC aluminum10.1016/j.ijplas.2016.12.004 ↗
57. In-situ investigation of microstructural evolution of γ-AlOOH to Al2O3 using electron atomic pair distribution function (ePDF)
58. Molecular simulations of the structure and thermal transport of high alumina aluminosilicate molten core glass fiber10.1111/jace.15471 ↗
59. Entropy based fingerprint for local crystalline order10.1063/1.4998408 ↗
60. Modeling the oxidation of a polymer-derived ceramic with chemo-mechanical coupling and large deformations10.1007/s00707-021-03142-x ↗
61. Influence of anodization parameters on film thickness and volume expansion of thick- and large-sized anodic aluminum oxide film10.1007/s10854-021-05948-w ↗
62. Robust structural identification via polyhedral template matching10.1088/0965-0393/24/5/055007 ↗
63. Crystal plane orientation-dependent surface atom diffusion in sub–10-nm au nanocrystals10.1126/sciadv.adn5946 ↗
64. Computational analysis methods in atomistic modeling of crystals10.1007/s11837-013-0827-5 ↗
65. Automated identification and indexing of dislocations in crystal interfaces
66. Interfacial polarization and lattice hydrogenation enable accelerated aluminum combustion with hydrogen-rich fluoropolymers10.1016/j.cej.2025.167068 ↗
67. Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis10.1088/1361-651X/ac095e ↗
68. About the role of the hydrogen during stress corrosion cracking of a low-copper Al-Zn-Mg alloy10.1016/j.jallcom.2021.163391 ↗