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Chemistry and Surface Science Division, Office of Research and Development

Chemistry and Surface Science Division, Office of Research and Development. Charles E. Taylor Director, Chemistry and Surface Science Division. Contact Information. Charles E. Taylor National Energy Technology Laboratory P.O. Box 10940 Pittsburgh, PA 15236

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Chemistry and Surface Science Division, Office of Research and Development

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  1. Chemistry and Surface Science Division, Office of Research and Development Charles E. Taylor Director, Chemistry and Surface Science Division

  2. Contact Information Charles E. Taylor National Energy Technology Laboratory P.O. Box 10940 Pittsburgh, PA 15236 Director, Chemistry and Surface Science Division 412-386-6058 charles.taylor@netl.doe.gov

  3. Expertise/Experience • Ph.D. Organic Chemistry. Dissertation topic on synthesis magnetic, and spectral properties of triorganosiloxy- and triorganogermoxycopper(II) complexes and their precursors. • Research projects include methane conversion to liquid hydrocarbons, photocatalytic conversion of methane and water to methanol and hydrogen, photocatalytic conversion of methane hydrates, physical properties of the formation and dissociation of methane hydrates. • Supervise 14 Federal researchers performing molecular computational chemistry, fuels production from coal and biomass, and surface science investigations of novel materials.

  4. Materials Related Computational Facilities • Current System Hardware: • Several Beowulf clusters with a total of about 500 cores with high-speed, low-latency interconnects • Expanding in 2009 to 2500 cores • Scientific Software: • ab initio molecular orbital calculations: Gaussian 03, Q-Chem, Molpro • periodic DFT calculations: VASP, CASTEP, DMOL • molecular dynamics simulations: Discover, DL_POLY • finite-element based simulations: Comsol Multiphysics. • Visualization: • Accelrys - Materials Studio, Gauss View, • VMD (Visual molecular dynamics)

  5. FY2009 Research Interests in the Energy-Related Materials Area • First Principles Investigations of SOFC Materials • Computational Studies of the Initial Mechanistic Steps in Fischer-Tropsch Synthesis and Kinetic Monte Carlo Simulations • Computational Studies for development of CO2 Membranes • Computational Studies for development of Advanced CO2 Sorbents • Computational studies for development of reactive force fields for Catalytic CO2 Activation and Photocatalytic Reduction

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