Transforming Engineering Education—Leveraging Molecular Dynamics Simulations, Artificial Intelligence and Guided Inquiry to Enhance Community-Based Problem-Solving Skills in College Students

In this study, we set out to boost the computational modeling and simulation skills of undergraduate students, especially in tackling real-world engineering problems. Our focus was on complex nano-scale systems like hydrocarbons and solid nanoparticles. To achieve this, we created a semester-long training program with 10 sessions. These sessions covered everything from software setup and tutorials to hands-on activities and a final project. We used molecular dynamics (MD) simulations to help students model and design chemical reactions at the atomic level. The program featured Artificial intelligence (AI)-assisted simulation modules and a guided inquiry-based approach. This method encouraged students to ask questions based on their own experiences and explore scientific concepts in a meaningful way. We also included explicit instructional supports at each stage to make the inquiry process more effective. Throughout the program, students got to work with dynamic representations of abstract phenomena, like chemical reactions at the molecular and atomic levels. They built molecular structures, ran MD simulations, and analyzed the results. We measured the outcomes of this training both qualitatively and quantitatively to see how effective it was. Our work will make a unique contribution to diversifying computational materials research which incorporate compuer simulations, AI technology, and science pedagogy at minority-serving institutions.