Chemical Physics & Analysis
Pacific Northwest National Laboratory
PO Box 999
Richland, WA 99352
Dr. Shawn M. Kathmann joined the Environmental Molecular Sciences Laboratory of PNNL in February of 2000. He is staff member of the Chemical Physics and Analysis Group in the Fundamental and Computational Sciences Directorate since that time and is currently a senior research scientist.
Dr. Kathmann is interested in the development of chemical physics and statistical mechanical methods describing the kinetics and thermodynamics for a variety of problems: nucleation and crystallization processes in vapor and solution, chemical hydrogen storage, and biomass catalysis.
- Nucleation: Dr. Kathmann is interested in chemical thermodynamics and kinetics of vapor-to-liquid phase transformations as well as crystallization from aqueous solution. This includes aerosol and nano-particle formation, growth, coagulation, transport, crystalloluminescence, charge transfer, scattering of light from aerosols, and the development of systematically improvable interaction potentials for molecular clusters from robust electronic structure calculations with inclusion of anharmonicity and zero-point-energy effects in configuration space sampling.
- Hydrogen Storage: Dr. Kathmann studies several chemical hydrogen storage materials such as NH4BH4, NH3BH3, LiNH2BH3, NaNH2BH3 (with and without isotope effects) using a combination of theory and experimental measurements (neutron scattering and Raman spectroscopy)
- Catalysis: Dr. Kathmann studies the nature of Rh-based catalysis with various promoters and how they influence the conversion of biomass-derived syngas to value-added alcohols such as ethanol for use in transportation.
Education and Credentials
- Dr. Kathmann received his B.S. in Physics in 1991 from Illinois State University and his Ph.D. in Physics from the University of Missouri-Rolla in 1998. His Ph.D. research with Professor Barbara N. Hale at the University of Missouri-Rolla focused on the theoretical description sulfuric acid - water clusters relevant to aerosol formation.
- In February 1998, Dr. Kathmann joined the Molecular Theory Group as a Postdoctoral Fellow under Dr. Bruce C. Garrett studying the kinetic mechanisms of the nucleation process using Variational Transition State Theory. This work resulted in the development of Dynamical Nucleation Theory.
Affiliations and Professional Service
- American Chemical Society
- American Physical Society
- Materials Research Society
Awards and Recognitions
- Crosby LD, SM Kathmann, and TL Windus. 2009. "Implementation of Dynamical Nucleation Theory with Quantum Potentials." Journal of Computational Chemistry 30(5):743-749.
- Kathmann SM, IFW Kuo, and C Mundy. 2008. "Electronic Effects on the Surface Potential at the Vapor-Liquid Interface of Water." Journal of the American Chemical Society 130(49):16556-16561. doi:10.1021/ja802851w
- Windus TL, SM Kathmann, and LD Crosby. 2008. "High performance computations using dynamical nucleation theory." Journal of Physics: Conference Series 125:012017. doi:10.1088/1742-6596/125/1/012017
- Kathmann SM. 2007. "Nucleation Chemical Physics: From Vapor Phase Clusters to Crystals in Solution." In Nucleation and Atmospheric Aerosols: 17th International Conference, vol. Part 1, ed. CD O'Dowd, PE Wagner, pp. 126-130. Springer, Dordrecht, Netherlands. doi:10.1007/978-1-4020-6475-3_25
- Kathmann SM. 2006. "Understanding the Chemical Physics of Nucleation." Theoretical Chemistry Accounts 116(1-3):169-182. doi:10.1007/s00214-005-0018-8
- Kathmann SM, and BN Hale. 2001. "Monte Carlo Simulations of Small Sulfuric Acid - Water Clusters." Journal of Physical Chemistry B 105(47):11719-11728.