The University of California San Diego is embedding high-performance computing (HPC) directly into undergraduate engineering education, giving students hands-on experience with the same supercomputing tools that power cutting-edge research and industry innovation. Through a course called Modeling of Nanoscale Systems, taught at the Jacobs School of Engineering, students run molecular simulations on SDSC's Expanse supercomputer, learning how atoms and molecules behave at scales that mirror real-world research environments. Why Are Supercomputers Essential for Nanoengineering Education? Nanoengineering is the art and science of designing materials and devices by understanding how atoms and molecules interact. At the nanoscale, tiny shifts in molecular structure can dramatically change whether a material conducts electricity, repels water, traps heat, breaks down pollution, or binds to targets in the human body. These interactions aren't always intuitive, which is why hands-on computational modeling is critical for students to develop real engineering intuition. "This course is about giving students a realistic view of how modern engineering discoveries happen, not just on paper, but through hands-on modeling where you can test ideas, make predictions and learn from the data the system gives you," explained Wan-Lu Li, an assistant professor in the Aiiso Yufeng Li Family Department of Chemical and Nano Engineering at UC San Diego. What Computational Skills Are Students Learning on Expanse? The course, led by Li and taught by Gaurav Guru, a graduate student in the Department of Mechanical and Aerospace Engineering, uses NSF ACCESS allocations on Expanse to teach students a comprehensive toolkit for molecular simulation. Students gain practical experience across multiple computational approaches that form the foundation of modern nanoengineering research and development. - Molecular Mechanics: Students learn to treat atoms like connected parts of a system, almost like tiny gears and springs, so they can calculate forces and energies within molecular structures. - Energy Minimization: Students discover how molecules naturally settle into stable shapes and how computers can predict those lowest-energy configurations that determine material properties. - Statistical Mechanics: Students connect microscopic atomic motion to macroscopic properties by analyzing simulation outputs such as temperature, pressure, volume, and density. - Molecular Dynamics Simulations: This workhorse technique allows students to calculate how atoms move over time, moment by moment, under realistic conditions to predict material behavior. - Monte Carlo Simulations: Instead of following time step-by-step, students use Monte Carlo methods to explore many possible configurations and understand probability and equilibrium behavior in complex molecular systems. By running these simulations on Expanse, students can answer real research questions regarding structure stability, molecule variability, and material properties at scales that would be impossible to explore in a traditional classroom setting. How to Prepare Students for Modern Nanoengineering Careers - Provide Early HPC Access: Give undergraduates hands-on experience with supercomputing tools during their degree, not after graduation, so they enter the workforce already fluent in computational methods used across industry and research. - Bridge Theory and Practice: Use NSF ACCESS allocations and institutional supercomputing resources to let students run simulations at research-grade scales, showing them how classroom concepts translate to real-world engineering challenges. - Build Data Interpretation Skills: Train students not just to run simulations, but to analyze and extract insights from the massive datasets these systems generate, preparing them for data-driven decision-making in engineering roles. "The future of nanoengineering won't be built only by people who can use instruments," noted Gaurav Guru. "It also will be built by people who can model and simulate nanoscale systems, interpret the data and use those insights to engineer new materials". This educational approach reflects a broader shift in how engineering disciplines are taught. As HPC becomes an essential tool across science and engineering domains, training in its applications is no longer optional. UC San Diego's integration of Expanse into undergraduate coursework demonstrates how institutions can democratize access to supercomputing resources, ensuring that the next generation of engineers enters the workforce with practical skills that match industry demands. The course is supported by NSF ACCESS allocations, which provide researchers and educators with free or subsidized access to some of the nation's most powerful computing systems. This funding model makes it possible for universities to offer cutting-edge computational training without prohibitive costs, leveling the playing field for students at institutions that might not have their own supercomputing infrastructure.
