Computational Science and Engineering

Our department has one of the country’s most productive programs in computational science and engineering, focused on applications in the areas of nanomaterials, biology, and energy. Our expertise covers a wide variety of state-of-the-art methods including lubrication at the nanoscale (relevant to hard disk drives and load-bearing joints in the human body), energy storage in supercapacitors (composed of ionic liquid electrolytes and nanoporous electrodes), self-assembly of lipids involved in the barrier function of skin, and deducing metabolic pathways through computational analysis of isotope fluxes. To address problems where multiple length and/or time scales are relevant, we integrate these approaches with appropriate coarse-graining strategies. Many of these research activities are housed within the interdisciplinary Multiscale Modeling and Simulation (MuMS) research facility and rely on computational resources, both in-house and those provided by Vanderbilt’s Advanced Computing Center for Research & Education (ACCRE) and Department of Energy supercomputing facilities.