David Dixon

The Impact of Carbonate on Surface Protonation, Electron Transfer and Crystallization Reactions in Iron Oxide Nanoparticles and Colloids

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

In this proposal we outline a plan to address three key issues of importance in the geochemical behavior of iron oxides and in the geochemical cycling of iron, specifically the influence of…

(gc3568)Computational Design of Catalysts: The Control of Chemical Transformation

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The petroleum and chemical industries contribute ~$500 billion to the GNP of the U.S. These industries rely for their financial well being on their ability to produce new products by using energy…

Computational Studies of Nanoparticle Formation Leading to Mineralization and ab initio Thermodynamics Studies of Minerals

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Exploratory Research

There is a critical need to develop an understanding of nanoparticle and mineral formation in systems that contain H2O, metal ions and CO2 as carbonation and hydrolysis reactions are important for…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

The Role of Interfacial Processes on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Exploratory Research

We propose a comprehensive experimental and theoretical investigation of the role of interfacial water and CO2 on the energies, mechanisms, and rates of reactivity of a series of orthosilicate and…

Computational Studies of Nanoparticle Formation and Bulk Properties for Biomineralization

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop an understanding of nanoparticle and mineral formation in systems that contain H2O, metal ions and CO2 as carbonation and hydrolysis reactions are important for…

Capture and Reduction of Metal Ions out of the
Environment by Biomolecular Systems

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Roberto Lins Neto

Project type

Grand Challenge

The use of microbes and/or microbial components has been proven to be an efficient strategy for in situ environmental remediation technologies. The requested allocation of computer time is for…

The Role of Interfacial Processes on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Large-Scale EMSL Research

We propose a comprehensive experimental and theoretical investigation of the role of interfacial water and CO2 on the energies, mechanisms, and rates of reactivity of a series of orthosilicate and…

Reliable Computational Studies of the Role of Metal Dications in Organic Complexation and Mineral Formation and the Formation of Atmospheric Acid Gases

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

The proposed research has two major components. The first component will be to study the interaction of metal dications with organic materials, which is very important in geochemical and…

Molecular Computational Studies In Geochemistry and Environmental Chemistry

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Capability Research

This project is focused on prediction of reaction rates, mechanisms, and associated isotopic fractionation factors of key processes in low-temperature geochemistry. Such processes can play a key role…

Fundamental Studies of Water Splitting on Model TiO2, RuO2 and Mixed TiO2-RuO2 Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Michael Henderson

Project type

Large-Scale EMSL Research

The objective of this project is to provide fundamental insights into the roles of co-catalysts in heterogeneous photocatalytic water splitting over model TiO2 and related semiconducting oxide…

Influence of Adsorbed Organic Acids on Soil Mineral Wettability

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Loring

Project type

Large-Scale EMSL Research

Soil wettability is dictated by the extent to which hydrophilic mineral surfaces are covered by hydrophobic soil organic carbon (SOC) from bacterial decomposition, decaying plant matter, or root…

Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

Project type

Capability Research

The field of environmental science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our knowledge…

Computational Catalyst Design: Controlling Chemical Transformations to Minimize Environmental Impact

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as chemical feedstocks. Biomass is a carbon neutral source of energy and can also address issues related to the…

NMR for Catalyst Studies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

A detailed understanding of the mechanisms involved in a catalytic reaction requires that we identify the nature of the active sites and of reaction intermediates, and that we probe dynamic processes…

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

Well-defined Metal-Oxide Catalysts to Understand Fundamental Chemical Transformations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Catalytic materials for the full and complex range of chemical transformations being considered for upgrading biomass-derived molecules to fuels and chemicals include metals dispersed on oxide- and…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

(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…

Computational Studies of Catalyzed Chemical Transformations of Biomass

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as feedstocks for the chemical industry. Biomass is a carbon neutral source of energy and can also address issues related…

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…

13C NMR Investigation of Occluded Carbonate in Aluminum (Oxy)Hydroxides.

Lead Institution

Umea University

Principal Investigator

Jean-Francois Boily

Project type

Large-Scale EMSL Research

We outline a plan to monitor the occlusion of carbonate in minerals under well-controlled systems. This study builds upon ongoing work currently funded by the Office of Basic Energy Science,…

The Role of Interfacial Water on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Large-Scale EMSL Research

We propose a comprehensive experimental and theoretical investigation of the molecular mechanisms governing the role of interfacial water in the reactivity of mineral phases in supercritical carbon…

Studies on 1,2,3-trichloropropane (TCP) and its derivatives

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

The widespread use of 1,2,3-trichloropropane (1,2,3-TCP) as solvents in paint and varnish removal, cleaning and degreasing, etc. has resulted in it becoming an emerging pollutant in the environment …

In-situ MAS NMR Investigations on Catalytic Conversion of Biogenic Molecules in the Presence and Absence of Water

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Large-Scale EMSL Research

The catalyzed conversion of biomass to hydrocarbon energy carriers requires a cascade of reactions that deconstruct and reduce the polymeric, highly oxofunctionalized biomass material. This chemistry…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Understanding Water Splitting on Model Mixed Metal Oxide Photocatalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Michael Henderson

Project type

Large-Scale EMSL Research

There is a need for new fundamental insights into photocatalytic water splitting particularly how to design catalyst systems that extend the catalytic and photocatalytic functionalities of simple…

(GC-2) Computational Thermochemistry and Benchmarking of Reliable Methods

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

David Feller

Project type

Capability Research

There is a critical need for thermodynamic data in the design of energy efficient processes in the chemical industry, as well as at U.S. Department of Energy (DOE) sites that are safe and have…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

Well-defined metal-oxide catalysts to understand fundamental chemical transformations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Catalytic materials for the full and complex range of chemical transformations being considered for upgrading biomass-derived molecules to fuels and chemicals include metals dispersed on oxide- and…

Photoluminescense In Porous Silicon, Metal Cluster Chemistry

Lead Institution

Georgia Institute of Technology

Principal Investigator

James Gole

Project type

Capability Research

NMR and Computational Studies of Chemical Transformations at Complex Interfaces for Catalytic Applications

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

Catalysis science is at the core of many of the DOE's programs including its core energy mission. Catalysts, both homogeneous and heterogeneous, facilitate the control of chemical reactions by…

Computational Studies of Catalyzed Chemical Transformations of Biomass-Derived Intermediates

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as feedstocks for the chemical industry. Biomass is a carbon neutral source of energy and can also address issues related…

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option, from remediation technologies such…

Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Current commercial heterogeneous catalysts are structurally and chemically complex and measurements on them can seldom be interpreted with atomic-level precision. This is especially so for supported…

Advancing Heterogeneous Catalysis of Routes for the Conversion of Complex Biogenic Feedstocks in Aqueous and Apolar Solvents

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Donald Camaioni

Project type

Large-Scale EMSL Research

This proposal aims to provide molecular insight into elementary reaction steps and their kinetics in condensed phases at an atomic and molecular level, which rivals the currently possible insight…

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option, from remediation technologies such…

(gc3563)Molecular Computational Studies In Environmental Chemistry, Geochemistry, and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Capability Research

Addressing the overwhelming environmental cleanup problems facing the Department of Energy?s nuclear production sites as well as other polluted sites in the nation is hampered by a lack of knowledge…

Mineral Reactivity and Transformations in Adsorbed Water Films

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Loring

Project type

Large-Scale EMSL Research

Transformations of minerals covered in thin films of adsorbed H2O are ubiquitous in nature and occur under unique chemical and physical constraints. But in contrast to bulk aqueous systems,…

NMR and Computational Studies of Chemical Transformations at Complex Interfaces

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

Catalysis provides the means of controlling the rates at which chemical bonds are formed or broken and the yields of desired products over undesired ones. New computational and experimental…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

Well-defined metal-oxide catalysts to understand fundamental chemical transformations of biomass-derived molecules

Lead Institution

Washington State University

Principal Investigator

Yong Wang

Project type

Large-Scale EMSL Research

Detailed, accurate and unambiguous structure/function relationships in metal-oxide catalyzed reactions are essential in the design of efficient catalysts for the conversion of biomass-derived…

Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Current commercial heterogeneous catalysts are structurally and chemically complex and their experimental assessment can seldom be interpreted with atomic-level precision. We seek to reduce the…

(gc3566)Direct Dynamics Simulations: From Molecules to Macromolecules and Condensed Phases

Lead Institution

Texas Technical University

Principal Investigator

William Hase

Project type

Capability Research

Time dependent atomic-level simulations will be used to study a series of chemical reactions to address a number of important environmental problems and research needs. The traditional approach for…

Computational Studies of Catalyzed Chemical Transformations of Biomass and Derived Intermediates

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as feedstocks for the chemical industry. Biomass is a carbon neutral source of energy and can also address issues related…

Projects