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Computational Science for Materials Discovery and Design

Welcome to the Computational Materials Science Group at Clemson University. We develop advanced simulation techniques for high-performance computing in materials science and engineering. Our objective is the discovery and design of new materials through computational science. We employ multiscale modeling and simulation algorithms such as the Lattice Boltzmann method and Molecular Dynamics to investigate non-equilibrium self-assembly and morphological transformations in complex fluids, soft matter, and interfacially dominated materials. Current research projects aim at engineering applications such as fiber materials for filtration and separation, porous electrodes for Li ion batteries, and biomedical applications in vascular blood flow.

Most of our research is based on computer simulations that are carried out with open-source software packages such as ESPResSo, LB3D, and HemeLB. We employ advanced algorithms and parallel workflows that leverage Clemson's high-performance computing cluster Palmetto and other HPC facilities.

We enjoy tackling innovative scientific problems and engineering challenges and collaborate with experimental researchers, scientists from other disciplines, and clinical practitioners. We invite you to take a tour of our web site or visit us in person.

Principal Investigator

Dr. Ulf D. Schiller (he/him)
Assistant Professor, Materials Science & Engineering
Faculty Scholar, CU School of Health Research

Department of Materials Science & Engineering
Clemson University
161 Sirrine Hall
Clemson, SC 29634

Office: 299C Sirrine Hall
Email: uschill[at]