Projects

The Chemistry of Hanford Sediments Reacted with Simulated Tank Waste Leachates: High-Resolution 27Al MAS and MQMAS NMR Studies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

Project type

Large-Scale EMSL Research

At sites such as Hanford, a former US Department of Energy (DOE) plutonium production facility, caustic nuclear waste (containing Cs-137 and Sr-90) has leaked from underground waste storage tanks…

NOx Adsorber Materials: Fundamental Studies, and Investigations of Sulfur Poisoning and Thermal Deactivation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Catalysits systems related to automotive exhaust control will be investigated. Specifically, the focus will be on catalysts that are important in lean NOx emission control (NOx storage/reduction …

A Waste Form Based Upon Goethite [alpha-Fe(III) O . OH] and Strengite [Fe(III)PO4 . 2H2O]

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

R. Serne

Project type

Large-Scale EMSL Research

The objective of this research effort is the development of a waste form that will sequester Tc and I in a matrix that will be resistant to leaching. Goethite (alpha-Fe(III)O . OH) is a low…

Role of Surface and Interface on Transport Properties in Nanoscale Conducting Oxides

Lead Institution

University of South Carolina

Principal Investigator

Xiao-dong Zhou

Project type

Large-Scale EMSL Research

Size-dependent (~50 nm) chemical and physical properties of electronic materials have been attributed to primarily either intrinsic contributions, such as changes in the lattice energy and discrete…

Structural Characterization and Interactions of Conformationally Heterogeneous States of Biomolecules

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Thereza Soares Da Silva

Project type

Large-Scale EMSL Research

This proposal seeks computational resources for the application of long-scale and enhanced sampling techniques to characterize the inherently flexible and conformationally highly heterogeneous…

Field effect studies of CoxTi1-xO2 thin films

Lead Institution

Yale University

Principal Investigator

Jeng-Bang Yau

Project type

Exploratory Research

Co doped TiO2 is a dilute magnetic oxide semiconductor that is potentially promising for spintronics device applications. The ferromagnetism of CoxTi1-xO2 is believed to be mediated by the doped…

High-Throughput Structure Determination of Proteins and Protein Complexes

Lead Institution

Rutgers University

Principal Investigator

Gaetano Montelione

Project type

Large-Scale EMSL Research

The Northeast Structural Genomics Consortium (NESGC, www.nesg.org) is one of four large protein structure production centers supported by the NIH Protein Structure Initiative II (the PSI II). The…

Optimization of peptide identification from tandem mass spectral data

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

William Cannon

Project type

Exploratory Research

Determining the correct sequence of amino acids for a peptide starting with MS/MS spectral data can be stated as an optimization problem where the objective is to match an experimental spectrum with…

Benchmarking Localized Coupled Cluster methods in the NWchem package

Lead Institution

University of Waterloo

Principal Investigator

Martinus Nooijen

Project type

Exploratory Research

Using the Tensor Contraction Engine developed by Dr. So Hirata we have implemented a localized coupled cluster approach in NWchem. The present and near-future capabilities of this implementation …

Characterization of Surface Supported Organometallic Olefin Polymerization Catalysts by High Field Solid-State Multi-Nuclear Magnetic Resonance

Lead Institution

University of Windsor

Principal Investigator

Robert Schurko

Project type

Large-Scale EMSL Research

Metallocenes are a class of compounds which contain main group or transition metal elements bound to one or more cyclopentadienyl ligands (Cp). The "metallocene revolution" has been used…

Analysis of Photo-crosslinking Sites of Antagonists and Agonists in CCR5 and CXCR4

Lead Institution

Montana State University

Principal Investigator

Edward Dratz

Project type

Large-Scale EMSL Research

The primary objective of our proposed studies are to characterize the residues on CCR5 and CXCR4 (likely to be deep within biological membranes) that directly mediate the interactions with agonist…

Theoretical Study of the Structure and Reactivity of Vanadia Supported on Defected Anatase TiO2 Surface

Lead Institution

University of California, Berkeley

Principal Investigator

Alexis Bell

Project type

Large-Scale EMSL Research

Modeling of reactions catalyzed by supported vanadia is attracting a lot of attention worldwide. The vanadia models used for such research are built on a number of assumptions about its structure and…

Phosphorus cycling at mineral-water interface: role of mineral dissolution and transformation

Lead Institution

Yale University

Principal Investigator

Ruth Blake

Project type

Large-Scale EMSL Research

Phosphorous (P) is an essential but limiting nutrient for all live forms. Mineral bound PO4 is conditionally available to (micro)organisms depending on the mineral properties, type of bonding…

Proposal for Development of Mass Closure via PNNL PESA for Continuous Fine, Very fine, and Ultra-fine Aerosol Sampling for Health Impact Studies

Lead Institution

University of California, Davis

Principal Investigator

Thomas Cahill

Project type

Exploratory Research

"One of the most urgent needs for future progress in reducing the substantial impacts of ambient air particulate matter (PM) on human health is to determine which of the components are having…

Structure-Property and Interfacial Relationships in Thin Film Energy Conversion Materials and Coatings

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Dean Matson

Project type

Large-Scale EMSL Research

We propose to use of EMSL surface analysis, electron microscopy, laser spectroscopy and other analytical capabilities to characterize nanoscale organic and inorganic materials and hybrid thin film…

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…

Global measurments of phosphopeptides in human mammary epithelial cells.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Richard Zangar

Project type

Exploratory Research

There is a need to understand fundamental regulatory mechanisms that regulate cell growth and differentiation in breast cells. This information can lead to new routes of treating or preventing…

Correlation of Structure and Function of Zinc Metalloproteins Via a Combined NMR/Molecular Theory Approach

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Andrew Lipton

Project type

Large-Scale EMSL Research

One of the most significant challenges in the metallobiochemistry of Zn2+ is the a priori determination of how the metal center will facilitate a particular chemical reaction. Two examples…

Deployment of EMSL Instruments during the 2010 Carbonaceous Aerosol and Radiative Effects Study (CARES)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Rahul Zaveri

Project type

Exploratory Research

The Carbonaceous Aerosol and Radiative Effects Study (CARES) will be conducted during summer 2010 in order to investigate the evolution of carbonaceous aerosols of different types and their optical…

Preliminary work on the Proteomes of Brains and Dissected Brains Obtained from Control Mice and Treated Mice Simulating Parkinson?s Disease

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

David Camp

Project type

Exploratory Research

Research on the three-dimensional transcriptome of voxelated mice brains has demonstrated that significant RNA expression differences are detectable when comparing the brain transcriptomes of…