News

As high performance computing (HPC) increasingly becomes an essential tool used in cutting-edge research across the span of science and engineering domains, training in its applications is imperative. At the University of California San Diego, HPC is being woven directly into undergraduate engineering education by giving students early, hands-on experience with the same tools that drive modern research and development.

At the center of this effort is the Expanse system at the San Diego Supercomputer Center (SDSC), part of UC San Diego’s School of Computing, Information and Data Sciences. Supported by U.S. National Science Foundation (NSF) ACCESS allocations, Expanse often is used as a teaching platform to bridge classroom theory with real-world practice.

One example is a UC San Diego Jacobs School of Engineering undergraduate course called Modeling of Nanoscale Systems. The curriculum is focused on how SDSC’s Expanse is used to simulate the behavior of materials and molecules.

Led by Wan-Lu Li, an assistant professor in the Aiiso Yufeng Li Family Department of Chemical and Nano Engineering and taught by Gaurav Guru, a graduate student at the school’s Department of Mechanical and Aerospace Engineering, students run simulations on Expanse, working at a scale that mirrors real-world research and industrial workflows.

“This course is about giving students a realistic view of how modern engineering discoveries happen,” Li said. “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.”

Nanoengineering as a field is the art and science of designing materials and devices by understanding how atoms and molecules interact. But those interactions aren’t always intuitive. At the nanoscale, small changes can have huge consequences. A tiny shift in molecular structure might change whether a material conducts electricity, repels water, traps heat, breaks down pollution or binds to a target in the human body.

That’s where molecular modeling on systems like SDSC’s Expanse comes in.

Gaurav Guru, a graduate student at the Jacobs School of Engineering Department of Mechanical and Aerospace Engineering, uses SDSC’s Expanse to teach UC San Diego undergraduate students how to run molecular simulations and analyze results. Credit: Owen Stanley, UC San Diego Multimedia Services

Students in the class are able to create simulations on Expanse to answer questions regarding structure stability, molecule variability and the list continues. Specifically, Li and Guru use their NSF ACCESS allocations on Expanse to teach students the details of:

Molecular mechanics. This is where modeling begins: treating atoms like connected parts of a system — almost like tiny gears and springs — so students can calculate forces and energies.

Energy minimization. Students learn how molecules naturally settle into stable shapes and how computers can predict those “lowest-energy” configurations.

Statistical mechanics. In real life, atoms don’t sit still. Students connect microscopic motion to macroscopic properties by analyzing simulation outputs such as temperature, pressure, volume and density.

Molecular dynamics simulations. This is the workhorse of the field: simulations that calculate how atoms move over time, moment by moment, under realistic conditions.

Monte Carlo simulations. Instead of following time step-by-step, Monte Carlo methods explore many possible configurations to understand probability, equilibrium behavior and molecular systems that may be too complex for other approaches.

“The future of nanoengineering won’t be built only by people who can use instruments,” Guru said. “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.”

Allocations on Expanse are supported by NSF ACCESS (allocation no. CHE250215).