Computational Analysis and Design of High-Entropy Nanoparticles—Integrating Atomistic Simulations with Scientific Pedagogy in Materials Research

This study aims to integrate atomistic modeling and simulations with science pedagogy to enhance the understanding of chemical reactions in materials science among college students at minority-serving institutions. Participants in this study developed their own research topics in the field of high entropy materials and deployed reactive molecular dynamics (RMD) simulations. High-energy yield metal nanoparticles, particularly those containing Ti-Cu-Al components, have garnered significant interest due to their potential applications in controlled combustion and related fields. These nanoparticles, in various ratios, offer substantial energy release while maintaining stability and integrity. Our RMD simulations indicate that certain elements, when used as solid additives, significantly improve the combustion efficiency of the entire system. Specifically, mixtures of Ti and Al nanoparticles have demonstrated an excellent balance between energy yield and structural integrity. Our goal is to determine the optimal proportions and conditions to enhance the ignition and combustion of semi-solid hydrocarbon-based fuels. Previous studies have provided experimental data on the reactions of some metal nanoparticles. Building on our previous research, these simulations will advance the field of high entropy materials by facilitating the application of Ti-Cu-Al metal nanoparticles, offering valuable insights for engineering applications. Importantly, we believe our educational approach will enhance diversity within the community of researchers focused on computational modeling in materials science.<br/><br/>This work is supported by the National Science Foundation under Grant Award numbers: 2247282 and 2247283.