HEYDEN LAB                        Department of Chemical Engineering      University of South Carolina



Our primary research interests are in the areas of
nanomaterial science and heterogeneous (electro-) catalysis for energy conversion. 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-performance relationship of small metal clusters on high-surface-area supports, the importance of solid-solid interfaces, the sulfur and carbon interaction with catalysts and electrodes for fuel cells, and the specific effect of a liquid solvent on the activity and selectivity of a heterogeneous catalyst. Ultimately, we aim to elucidate the physical effects that must be considered for the design and production of highly selective heterogeneous (electro-) catalysts with a long lifetime. Due to the high selectivity and activity of such 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, physics, and computer science and are rooted in classical, statistical, and quantum mechanics with a special focus on novel multiscale methods.


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    Nanomaterials and Catalysis
    Multi-Scale Modeling
    Solid-Liquid Interfaces
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