Community College Students Use Expanse to Gain Experience in Computational Chemistry

Published August 1, 2024

 Credit: Oxnard College

By Chloe Chen and Kimberly Mann Bruch, SDSC Communications

The Expanse supercomputer at the San Diego Supercomputer Center (SDSC) at UC San Diego is being used to give California community college students at Oxnard College in Ventura County real-world experiences in computational chemistry. Oxnard College Chemistry Professor Wilberth Narvaez is teaching students in his general chemistry class to use Expanse, a dedicated Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support (ACCESS) cluster, through his U.S. National Science Foundation allocations on the HPC system.  

“Our goal with our ACCESS allocations on Expanse at SDSC is to provide students in our general chemistry classes with skills to develop an atomistic point of view that will later help them better comprehend mechanisms and chemical properties in organic chemistry,” Narvaez said. “Before these students transfer to a four-year university, it is important for them to not only have experience with chemistry, but also access to tools that enable them to create simulations that visualize their work.”

Students in Narvaez’s classes learn about the crucial theoretical and computational concepts necessary for complex calculations used in the field of computational chemistry. He said that one section of the class focuses on the quantum mechanics of electron bonding and molecular stability through the examination of molecular orbitals and potential energy curves/surfaces.

“We are also exploring the possibility of compounding physical lab experiments with the analysis of simulation data by combining the synthesis of a coordination compound with the visualization of ligand-field density functional theory data,” he said.

Computational work on Expanse was funded by ACCESS (allocation no. CHE230118).