Lexi Hwang2,Priyanshu Luhar1,Sungwook Hong1
California State University, Bakersfield1,California State University, Los Angeles2
Lexi Hwang2,Priyanshu Luhar1,Sungwook Hong1
California State University, Bakersfield1,California State University, Los Angeles2
Aluminum nanoparticles (ANPs) have attracted a great amount of attention owing to their high energy density, high reaction rate, earth abundance, and low toxicity.<sup>1</sup> ANPs have been considered effective reactive energetic materials. Recent studies show that adding graphene oxide and graphene fluoride improves the combustion performance of ANPs.<sup>2.3</sup> This is mainly due to a synergistic effect between graphene sheets and ANPs. For example, oxygen molecules could be easily dissociated when they get closer to both graphene sheets and ANPs. As such, we hypothesize that graphene supported ANPs, which could be considered novel reactive materials, provide a remarkable combustion performance. Here we simulate the oxidation of graphene-supported ANPs using reactive molecular dynamics (RMD) simulations based on ReaxFF.<sup>4</sup> The students conducted this research trained under research module/program designed by a guided inquiry-based instruction framework and other evidence-based science strategies. Results indicated positive impacts of our pedagogical approached simulation training. In particular, our RMD simulations led by the trained student reveal atomic-level reaction mechanism for the improved oxidation process of graphene-supported ANPs. As such, we believe our approach will strengthen a diversity in the community of reactive materials research, also providing a valuable input for the experimental design of solid-fuel propellants.<br/><br/>We acknowledge a funding support from NSF HSI program: Improving Undergraduate STEM Education: Hispanic-Serving Institutions (award number: 2247282 and #2247283)<br/><br/><b>References</b><br/>[1] Yetter, R. A.; Risha, G. A.; Son, S. F. Metal Particle Combustion and Nanotechnology. Proc. Combust. Inst. <b>2009</b>, 32, 1819−1838<br/>[2] Jiang, Y.; Deng, S.; Hong, S.; Zhao, J.; Huang, S.; Wu, C.-C.; Gottfried, J. L.; Nomura, K.-i.; Li, Y.; Tiwari, S.; Kalia, R. K.; Vashishta, P.; Nakano, A.; Zheng, X. Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites. ACS Nano <b>2018</b>, 12, 11366−11375.<br/>[3] Jiang Y.; Deng, S.; Hong, S.; Tiwari, S.; Chen, H.; Nomura, K.; Kalia, R. K.; Nakano, A.; Vashishta, P.; Zachariah, M.; Zheng, X. Synergistically Chemical and Thermal Coupling between Graphene Oxide and Graphene Fluoride for Enhancing Aluminum Combustion. ACS Appl. Mater. Interfaces <b>2020</b>, 12, 7451−7458<br/>[4] Senftle, T. P.; Hong, S.; Islam, M. M.; Kylasa, S. B.; Zheng, Y.; Shin, Y. K.; Junkermeier, C.; Engel-Herbert, R.; Janik, M. J.; Aktulga, H. M. The ReaxFF Reactive Force-Field: Development, Applications and Future Directions. npj Comput. Mater. 2016, 2, 15011.