HPC at the Molecular Level

The work that Ganesh Balasubramanian, assistant professor of mechanical engineering, and his students are doing with High Performance Computing (HPC) at Iowa State could eventually save lives. Their research could contribute to new ways of treating tumors, using chemical injections rather than radiation.

"We are investigating stimulus-responsive materials," Balasubramanian explained. "We look at temperature and light and photoresponsive molecules that change color with light," he said. "Using this technology, a surgeon can use remote control to laser beam the chemical into the tumor."

Balasubramanian uses HPC technology to look at molecular systems, nanomaterials if you will. "We can compute millions and millions of atoms with HPC," he said. "A regular computer can't handle that volume. You need volume and speed. Problems like this would take ages. HPC expedites all these systems in a reasonable amount of time. If you cut a piece of paper as small as it will go, the very smallest piece you can hold in your hand still has millions of atoms. It's those things we are looking at."

Their research is being used to create new materials or adapt existing ones. For example, his group is studying hydrophilic properties, trying to understand, in one problem, the remarkable elasticity of certain insect proteins. "We are gaining a fundamental understanding of molecular properties that can contribute at the bulk level, to help create new materials," he said. His group also examines heat transfer through low dimensional materials that provide new insights for molecular engineering of next generation thermoelectrics and nanoelectronics.

"HPC helps us do the necessary computations," he said. "This happens at the nanosecond and we need HPC in order to be accurate."

Balasubramanian's team includes three PhD students, one master's level student, and an undergrad. They connect to the ISU HPC system through their desktop workstations. Balasubramanian is an HPC enthusiast. "Dr. Somani was kind to include our group in the purchase of the CyEnce machine," he said. Dr. Arun Somani is chair of the HPC steering committee at ISU. "Before CyEnce there was no unified model for everyone to access HPC," he said. "CyEnce gave us that platform."