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Andreas Heyden 
Andreas Heyden

Phone 803.777.5025
Fax 803.777.0973


2C17 Swearingen 
Chemical Engineering
University of South Carolina
301 Main St.
Columbia, SC 29208

Andreas Heyden

Associate Professor

Our primary research interests are in the areas of nanomaterial science and heterogeneous catalysis. Our goal is to use computer simulations to obtain a deeper - molecular - understanding of key issues in these areas, such as the self-assembly process in catalyst synthesis, the structure of small metal clusters on high-surface-area supports, and the structure-performance relationship of single-site heterogeneous catalysts. The goal of our research is to elucidate the physical effects that must be considered for the design and production of highly selective heterogeneous catalysts with a long lifetime. Due to the high selectivity and activity of designed catalytic materials, chemical processes can make better use of the world's limited resources and become more environmentally benign.

Despite significant advances in computer algorithms and the increasing availability of computational resources, molecular modeling and simulation of large, complex systems at the atomic level remains a challenge and is currently limited to relatively simple, well-defined materials. To enable simulations of complex systems that accurately reflect experimental observations, continued advances in modeling potential energy surfaces and statistical mechanical sampling are necessary. While studying systems relevant for catalysis, we develop new theoretical and computational tools for the investigation of these complex chemical systems. Our tool development efforts are at the interface between engineering, chemistry, and physics, and are rooted in classical, statistical, and quantum mechanics with a special focus on novel multiscale methods.

  • Ph. D., Hamburg University of Technology (2005)
  • Diplom, Hamburg University of Technology (2000)

Selected Publications
  • "Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations," A. Heyden, H. Lin, and D. G. Truhlar J. Phys. Chem. B, 111, 2231-2241 (2007).
  • "Microkinetic modeling of nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5," N. Hansen, A. Heyden, A. T. Bell, F. J. Keil, J. Catal., 248, 213-225 (2007).
  • "Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: A comprehensive DFT study," A. Heyden, N. Hansen, A. T. Bell, F. J. Keil, J. Phys. Chem. B, 110, 17096-17114 (2006).
  • "On Finding Transition States in Chemical Reactions: Comparison of modified dimer method and partitioned rational function optimization method," A. Heyden, A. T. Bell, F. J. Keil, J. Chem. Phys., 123, 224101-14 (2005).
  • "Kinetic Modeling of Nitrous Oxide Decomposition over Fe-ZSM-5 Based on Parameters obtained from First-Principles Calculations," A. Heyden, A. T. Bell, F. J. Keil, J. Catal., 233, 26-35 (2005).

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