Molecular dynamic simulations of ether-coated aluminum nano-particles as a novel hydrogen source

  • Ruochen Sun
  • Pingan LiuEmail author
  • Hui Qi
  • Junpeng Liu
  • Tao Ding
Research Paper


Aluminum (Al) nano-particles (ANPs) are considered as efficient and well-performed hydrogen source for generation. In this investigation, the ReaxFF molecular dynamic (MD) simulations are employed to uncover the potential of ether-coated ANPs (ECANPs) as a novel hydrogen source. In the very beginning, seven different chemical systems are built as basal datafile and their differences relate to the setting of metal sphere, ether, or water molecules. Those obtained results suggest that the Al cluster has qualified metal–water reaction behavior through strong water adsorption ability at room or much higher temperature. When pure Al cluster is placed under ether solution environment, ether molecules could effectively form a coating layer on Al surface. The removal of surrounding ether agglomerate may lead a little desorption but will not destroy the overall coating configuration. Furthermore, the formation of ether coating could serve as a catalyst and even encourage the water dissociation due to hydrogen bonds. Finally, the storage of powders is assessed through oxidation resistance, showing that the ether coating can protect Al cluster from deep oxidation. With much thinner oxidized layer, the activity of ECANPs could be kept higher than 80% for more than a month.


Hydrogen Aluminum Ether ReaxFF force field Modeling Simulation 


Funding information

This investigation is supported by The Fundamental Research Funds for Central Universities (HEUCFG201815).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.


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Copyright information

© Springer Nature B.V. 2019

Authors and Affiliations

  1. 1.College of Aerospace and Civil EngineeringHarbin Engineering UniversityHarbin CityChina

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