Dr. Stan A. Zygmunt



Associate Professor of Physics
Dept. of Physics and Astronomy
Valparaiso University
Valparaiso, IN 46383


Phone: (219) 464-5380
FAX: (219) 464-5489
E-mail: stan.zygmunt@valpo.edu

Education: Massachusetts Institute of Technology, Ph.D.

Major field: Materials science and electronic materials

Teaching specialty: condensed matter physics, physics of atoms, nuclei and solids, introductory physics

Research activities:

Computational investigations of the electronic structure of molecules and clusters of atoms. I am currently studying reactions of hydrocarbon molecules with supported vanadium oxide catalysts, especially oxidative dehydrogenation (ODH) reactions. Prior to this work I carried out extensive calculations to study the adsorption and reactions of hydrocarbon molecules in zeolites, a family of catalysts with important applications in the petrochemical industry. My work is done with undergraduates at Valparaiso and at Argonne National Laboratory, and has been supported by funding from the U. S. Department of Energy, the Petroleum Research Fund, and the Indiana Space Grant Consortium.

Recent publications:

Quantum Chemical Study of Mechanisms for Oxidative Dehydrogenation of Propane on Vanadium Oxide, P. C. Redfern, P. Zapol, M. Sternberg, S. P. Adiga, S. A. Zygmunt, and L. A. Curtiss, J. Phys. Chem. B 110 8363 (2006).

Quantum Chemical Studies of Molecular Reactivity in Nanoporous Materials, S. A. Zygmunt and L. A. Curtiss, in Computational Materials Chemistry, eds. L. A. Curtiss and M. S. Gordon, pp. 191-245 (Kluwer, Dordrecht, 2004).

Protonation of an H2O Dimer by a Zeolitic Bronsted Acid Site, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, J. Phys. Chem. B 105 3034 (2001).

An Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5, S. A. Zygmunt, L. A. Curtiss, P. Zapol, and L. E. Iton, J. Phys. Chem. B 104 1944 (2000).

Relativistic Density Functional Investigation of Pu(H2O)n3+ Clusters, J. Blaudeau, S. A. Zygmunt, L. A. Curtiss, D. T. Reed, and B. E. Bursten, Chem. Phys. Lett. 310 347 (1999).

Ab Initio and Density Functional Studies of Hydrocarbon Interaction with Zeolitic Clusters, L. A. Curtiss, S. A. Zygmunt, and L. E. Iton, in Proceedings of the 12th International Zeolite Conference, eds. M. M. J. Treacy, B. K. Marcus, M. E. Bisher, and J. B. Higgins (Materials Research Society, 1999).

A Computational Study of Ethane Cracking in Cluster Models of Zeolite H-ZSM-5, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, in Proceedings of the 12th International Zeolite Conference, eds. M. M. J. Treacy, B. K. Marcus, M. E. Bisher, and J. B. Higgins (Materials Research Society, 1999).

An Assessment of Density Functional Methods for Studying Molecular Adsorption in Cluster Models of Zeolites, S. A. Zygmunt, R. M. Mueller, L. A. Curtiss, and L. E. Iton, J. Mol. Struct. (Theochem) 430 9 (1998).

Evidence for Dimeric and Tetrameric Water Clusters in HZSM-5, D. H. Olson, S. A. Zygmunt, M. K. Erhardt, L. A. Curtiss, and L. E. Iton, Zeolites 18 347 (1997).

Computational Studies of Water Adsorption in the Zeolite H-ZSM-5, S. A. Zygmunt, L. A. Curtiss, L. E. Iton, and M. K. Erhardt, J. Phys. Chem. 100 6663 (1996).

Computational Studies of H2O Adsorption in Zeolites, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, in Zeolites: a Refined Tool for Designing Catalytic Sites, ed. L. Bonneviot and S. Kaliguine (Elsevier, Amsterdam, 1995).

Computational Studies of Bronsted Acid Sites in Zeolites, L. A. Curtiss, L. E. Iton, and S. A. Zygmunt, in High Performance Computing 1995: Proceedings of the 1995 Simulation Multiconference (The Society for Computer Simulation).

Theoretical Studies of Hydrogen-Bonded Complexes of H3SiO(H)AlH3 with OH2 , NH3 , and CH4 , S. A. Zygmunt, H. V. Brand, D. J. Lucas, L. E. Iton, and L. A. Curtiss, J. Mol. Struct. (Theochem) 314 113 (1994).

A Theoretical Study of the Oxygen K-Absorption Edge in Cluster Models of Sodalite, S. A. Zygmunt, L. A. Curtiss, and L. E. Iton, Chem. Phys.173 357 (1993).