Molecular Dynamic Simulation Incorporated with Science Pedagogy to Improve Undergraduate Students’ Authentic Engineering Problem-Solving Skills

The current study aimed to use a guided inquiry-based instruction framework and other evidence-based science strategies to train undergraduate students with computational modeling and simulation skills to enhance their community-based authentic engineering problem-solving skills; particularly to study physical chemistry of complex nano-scale systems such as hydrocarbon and solid nanoparticles. We developed and implemented a one-month length of summer training program that consists of 16 sessions including software set-up, tutorials, hands-on activities, and a culminating project. The training program employed molecular dynamics (MD) simulations using the commercial ReaxFF-AMS software (https://www.scm.com/product/reaxff/) to model and design combustion processes of liquid- and solid- fuels, which can describe chemical reactions of complex systems at the atomic level. For the delivery of the program, guided inquiry-based instruction was used where students generate inquiry from their own experiences into authentic questions and are given opportunities to explore and discover science through inquiry; and explicit instructional components (i.e., a series of supports or scaffolds) were embedded within each stage of the inquiry cycle to augment the effect of inquiry-based instruction. During the program, dynamic representations and manipulation of abstract and unobservable phenomena (e.g., chemical reactions at molecular and atomic levels) were made available to students where they built molecular structures, ran MD simulations, and visualized and analyzed MD results. Students’ outcomes were measured both qualitatively and quantitatively. We measured students’ perception and motivation toward learning engineering via survey and written/verbal testimonial; and engineering problem-solving skills and MD application skills using the existing tools and researcher-developed evaluation criteria. Results indicated positive impacts of our pedagogical approached MD training. Implications and future directions will be discussed.