Michel Dupuis

(emsl14) Theoretical Characterization of Organic Reaction Intermediates in High Level Wastes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Donald Camaioni

Project type

Capability Research

Reaction Specificity of Nanoparticles in Solution (PNNL Scope # 42184/44076)

Lead Institution

University of Minnesota

Principal Investigator

R. Penn

Project type

Exploratory Research

This User Proposal is being submitted as part of an approved NSET proposal under PIs Don Baer and Paul Tratnyek to perform fundamental basic science studies that will benefit a whole range of…

First Principles Theory and Modeling of Interfacial Processes for Environment-Friendly Materials

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Large-Scale EMSL Research

A fundamental knowledge of the chemical and physical properties at gas-solid or liquid-solid interfaces is essential for the design and discovery of breakthrough materials. Computational strategies…

Proton Transport in Polymer Electrolyte Membranes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Capability Research

This multi-disciplinary theory program aims to develop, implement and apply new theoretical and computational methods to advance our understanding of proton transport in polymer membranes. The…

Reaction Specificity of Nanoparticles in Solution (PNNL Scope # 42184/44076, Baer/Amonette Nano-Fe BES/EMSP project)

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Donald Baer

Project type

Exploratory Research

This User Proposal is being submitted as part of an approved NSET proposal under PIs Don Baer and Paul Tratnyek to perform fundamental basic science studies that will benefit a whole range of…

Computational characterization of two lesions in DNA: 8-oxo-adenine and abasic site

Lead Institution

Heriot-Watt University

Principal Investigator

Maciej Gutowski

Project type

Capability Research

Effects of chemical modifications of nucleic acid bases on the structure and stability of DNA will be characterized through large scale computations. Initial molecular dynamics optimizations for…

(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…

Experimental and Theoretical Studies of Reaction Pathways for the Breakdown of Chlorinated Hydrocarbon Molecules by Metal and Metal Oxide Nanoparticles(including PNNL Scope # 42184/44076, Baer/Amonette/Tratnyek Nano-Fe BES/EMSP project)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James Amonette

Project type

Large-Scale EMSL Research

Metal and metal-oxide nanoparticles have been shown to have high reactivity towards a variety of chemical species, including chlorinated hydrocarbons and reducible oxyanions that frequently…

Structure and Recognition in Microbial Membranes Proteins, and DNA

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

Developments in simulation methodologies as well as computer hardware have enabled the molecular simulation of biological systems of increasing size and with increasing accuracy, providing molecular…

(GC1)A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Capability Research

Ozone production and aerosol formation in the troposphere are recognized as two major effects of energy-related air pollutants. Tropospheric ozone is of concern primarily because of its…

Electronic Transfer Calculations for the Hemes of Flavocytochrome c3

Lead Institution

Intel Corporation

Principal Investigator

Dayle Smith

Project type

Exploratory Research

As part of the DOE Office of Science Program Notice 01-21 for Advanced Modeling and Simulation of Biological Systems, we have received funding for development of new large-scale electron transfer…

(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…

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…

(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…

First Principles Computations of Interfacial Phenomena for Environment-Friendly Catalysis

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Capability Research

A fundamental knowledge of the chemical and physical properties at gas-solid or liquid-solid interfaces is essential for the design and discovery of breakthrough materials for cleaner and more…

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 Reaction Specificity of Nanoparticles in Solution: Interactions between Iron Nanoparticles, their Coatings, and the Environment

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Donald Baer

Project type

Large-Scale EMSL Research

The objective of our research is to obtain fundamental information about the physical and chemical transformations that occur on and within mineral oxide nanoparticulates due to electron transfer…

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…

(gc3551)Complex Enzymatic Reactions Studied by Molecular Modeling and Electronic Structure Calculations.

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

This proposal concerns the continued development and application of modeling capabilities for the study of complex enzymatic reactions, in particular those that involve electron transfer and/or…

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…

(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…

(EMSL33)Electronic Structure Calculations of the Hemes of Flavocytochrome Ifc3

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

See attached file

(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…

(EMSL34)Parameter Development and Initial MD Simulation of Flavocytochrome Ifc3

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Erich Vorpagel

Project type

Capability Research

As part of the DOE Office of Science Program Notice 01-21 for Advanced Modeling and Simulation of Biological Systems, we have received funding for development of new modeling capabilities for the…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

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…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

(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…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

Molecular Energetics of Clustered Damage Sites in DNA

Lead Institution

Heriot-Watt University

Principal Investigator

Maciej Gutowski

Project type

Capability Research

The objective of this project is to use state-of-the-art computational chemistry models to obtain molecular insight and characterization of the structure, energetics, and spectroscopy of singly and…

Modeling of polymer membrane nanostructure and its effect on proton and small molecule transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Polymer electrolyte membrane fuel cells are a crucial part of the hydrogen economy. A barrier to their commercial viability is the lack of fundamental molecular-level understanding of membrane…

Ab initio molecular dynamics study of the hydrogen oxidation mechanism by Ni-based catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Exploratory Research

Abstract. Recent advances in transition-metal-based bio-inspired catalysts obtained in the Energy Frontier Research Center (EFRC) on "Molecular Electrocatalysis" (PI: Dr. Morris Bullock,…

(emsl2492)Ab Initio Characterization of Unreduced And Reducted (012) Surfaces Of Hematite.

Lead Institution

University at Albany, State University of New York

Principal Investigator

Michel Dupuis

Project type

Capability Research

See attachment

Cryogenic NMR and Advanced Electronic Structure Theory as a Unique EMSL Capability for Complex Systems:
Application to the Photosynthetic Energy Conversion Systems

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

The goal of this proposal is to demonstrate a unique capability to be enabled in the EMSL, the integration of leading-edge cryogenic NMR measurements and advanced electronic structure computations,…

Controlling the Thermal and Non-Thermal Reactivities of Metal Oxide Structures Through Nanoscaling - Controlling Reactivities of Metal Oxide Strcutures(Mike Henderson's BES Project - 43626)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Michael Henderson

Project type

Exploratory Research

The constrained dimensions in nanoscaled materials produces unique chemical properties that will form the basis for important new technologies. A key scientific challenge is to understand how to…

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 …

Charge Transfer, Transport, and Reactivity in Complex Molecular Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Proton transport in polymer electrolyte membranes (PEMs) for fuel cells is of fundamental scientific interest and holds practical importance, because of the efficient conversion of fuel chemical…

Projects