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Abstract This study leverages reactive molecular dynamics simulations to enhance undergraduate education and research in materials science. Focusing on the oxidation processes of a variety of energetic metal nanoparticles, including Al, Cu, Mg, and Ti, two undergraduate students led the scientific inquiry. They conducted literature reviews, ran simulations, validated assumptions, and analyzed results, deepening their understanding of material behaviors and strengthening their STEM identity. Through these hands-on experiences, the students successfully investigated the energetic properties of these nanoparticles, demonstrating the effectiveness of this approach in promoting inquiry-based learning. This work underscores the transformative potential of computational simulations in advancing computational materials research, fostering diversity, and preparing undergraduates for future contributions to computational modeling-driven science. Graphical abstract 

This study aims to provide preliminary findings on the integration of reactive molecular dynamics (RMD) simulations with evidence-based instructional strategies to enhance STEM identity and motivation in first-year, first-generation, and low-income college students. Six students from two Hispanic-serving institutions in central California participated in a three-week winter research program, which included 10 instructional modules on materials science topics. The program incorporated hands-on RMD simulation training to deepen students’ understanding of chemical reactions at the atomic level. Data collected through pre- and post-surveys and open-ended responses revealed increased STEM identity and motivation, along with improved interest, competence, performance, and recognition in STEM. Additionally, the program demonstrated the potential to enhance students’ persistence in STEM learning through positive experiences such as hands-on activities, peer collaboration, and simulations. These findings suggest the winter research program highlighting RMD may strengthen STEM identity and motivation in materials science education. 

The study aims to develop and implement a program using reactive modeling dynamic (RMD), one type of computational modeling and simulation techniques, to help college students learn chemical reactions in materials science. Prior to the first implementation of the program, four college students from different engineering majors were selected and trained with RMD, research, and leadership skills utilizing our pedagogical approach. The current study presents the findings of their culminating projects as outputs, where students generated inquiry from their own experiences leading to authentic questions and opportunities to explore and discover material processes. The energetic performance of various metal nanoparticles using RMD is presented and discussed.