Shawn Kathmann

Experimental and Theoretical Investigations on the
Chemistry and Dynamics of Ammonia Borane Dehydrogenation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Thomas Autrey

Project type

Large-Scale EMSL Research

Increasing demands for clean energy sources that do not add CO2 and other pollutants to the environment have resulted in increased worldwide interest in the possibilities of a "hydrogen economy…

Computational Design of Materials for Hydrogen Storage

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to: A. Identify…

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts,

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James White

Project type

Exploratory Research

This project will develop basic information about the surace and bulk nature of various mixed alcohol synthesis catalysts in succsive states, oxide, reduced and used. This information will combine…

Develop fundamental surface science characterization data for use in improving mixed alcohol
synthesis catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

This project will develop basic information about the surface and bulk nature of various mixed alcohol synthesis catalysts in succsive states, oxide, reduced and used. This information will combine…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

University at Albany, State University of New York

Principal Investigator

Michel Dupuis

Project type

Capability Research

This project is the outgrowth of several projects currently funded by DOE-BES at PNNL and ANL or new proposals co-authored by the participants and submitted to DOE?s Computational Nanoscience…

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts via Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and…

Spectroscopic studies of ambiphilic molecular complexes. Activation of small molecules with non-transition metal catalysis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Thomas Autrey

Project type

Large-Scale EMSL Research

This project will provide fundamental insight into the catalytic activation and transformation of small molecules, e.g., H2, CO2, N2, CH4, by non-metal Lewis pairs in condensed phase environments…

Cluster Model Studies of Condensed Phase Phenomena Using Temperature-Controlled Photoelectron Spectroscopy

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xuebin Wang

Project type

Exploratory Research

This program is aimed at obtaining a microscopic understanding of solution chemistry and solvation of negatively charged ions using cluster models in the gas phase. Our primary experimental technique…

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts via Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and…

Catalyst and Material Development for Warm Cleanup of Biomass or Coal-Derived Syngas: Tar, Methane, Inorganic Contaminant Species, and CO2 Removal

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Project type

Exploratory Research

Syngas from biomass or coal has many applications in the area of catalytic fuels and chemicals synthesis, as well as hydrogen production for petroleum refineries, ammonia synthesis and for fuel cell…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Large-Scale EMSL Research

The ultimate goal of this project is to develop and apply innovative user-friendly high-performance computing techniques and simulation methods for computational chemical dynamics of complex systems…

Integrated Experimental and Modeling Studies on Secondary Organic Aerosol Formation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Rahul Zaveri

Project type

Large-Scale EMSL Research

The objectives of this project are to: a) simultaneously characterize the time evolution of hydrocarbon precursor gases as well as the chemical and physical properties of secondary organic aerosols …

Reactivity and dynamics of complex systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Large-Scale EMSL Research

The project involves an ongoing collaboration of 20+ researchers from University of Minnesota, University of South Carolina, Massachusetts Institute of Technology, and Pacific Northwest National…

Nucleation, Growth and Evaporation Rates of Aerosols

Lead Institution

Iowa State University

Principal Investigator

Theresa Windus

Project type

Capability Research

Aerosols are a critical component in atmospheric radiative forcing and can affect climate in multiple ways - including scattering and absorption of radiation and forming cloud droplets (cloud…

Fundamental Studies of Ice Nucleation Using Environmental Scanning Electron Microscope (ESEM)

Lead Institution

Purdue University

Principal Investigator

Alexander Laskin

Project type

Large-Scale EMSL Research

The proposed research is to demonstrate applicability of a novel experimental platform for systematic studies of ice nucleation efficiency of atmospheric particles with determination of…

Absorption and Emission of Radiation in Materials

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Absorption of irradiation by a material can, for example, lead to changes of atomic and molecular configurations, and induce charged states in the form of defects or molecular rearrangements. Such…

Atmospheric Soil Organic Particles

Lead Institution

Purdue University

Principal Investigator

Alexander Laskin

Recent discovery of atmospheric soil organic particles (ASOP), emitted through previously unrecognized atmosphere-land-surface interactions, suggests that ASOP may have a widespread impact over a…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

Fundamental Understanding of Nucleation Processes to Assess Solution Stability and Phase Growth and Genesis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Gregg Lumetta

Many activities in the nuclear industry are areas of concern for public safety. The leakage of nuclear waste from Hanford storage tanks poses a threat to public health, and the retrieval and…

(gc1-2002)A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

Lead Institution

Purdue University

Principal Investigator

Joseph Francisco

Project type

Capability Research

An understanding of the mechanisms and kinetics of aerosol formation and ozone production in the troposphere are currently a high priority because they are recognized as two major effects of energy…

Atmospheric Soil Organic Particles

Lead Institution

Purdue University

Principal Investigator

Alexander Laskin

Recent discovery of atmospheric soil organic particles (ASOP), emitted through previously unrecognized atmosphere-land-surface interactions, suggests that ASOP may have a widespread impact over a…

Projects