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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.
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Computational analysis and design of high-entropy nanoparticles: Integrating atomistic simulations with scientific pedagogy in materials research
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
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- PAR ID:
- 10583219
- Publisher / Repository:
- Cambridge University Press (CUP)
- Date Published:
- Journal Name:
- MRS Advances
- Volume:
- 10
- Issue:
- 14
- ISSN:
- 2731-5894
- Format(s):
- Medium: X Size: p. 1735-1740
- Size(s):
- p. 1735-1740
- Sponsoring Org:
- National Science Foundation
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