Projects

Molecular Interfaces to Single-crystal Anatase Surfaces:
Surface Chemistry and Impact on Charge Dynamics

Lead Institution

University of Wisconsin, Madison

Principal Investigator

Robert Hamers

Project type

Large-Scale EMSL Research

The anatase form of TiO2 is of great interest as a substrate for a variety of photochemical and photoelectrochemical pathways for solar-to-electrical and solar-to-fuel conversion. The resulting…

Molecular Level Understanding of Dissociation of Radical Cationic Glycosylated and Phosphorylated Peptides: Energetics, Dynamics and Mechanisms

Lead Institution

The University of Hong Kong

Principal Investigator

Ivan Chu

Project type

Large-Scale EMSL Research

The goal of this proposed project is to achieve a fundamental understanding of the mechanisms, energetics, and kinetics of specific dissociation pathways of the radical cations of post…

Deep-Proteome Analysis of Bioremediation Cultures Containing Dehalococcoides: from Gene Network Elucidation to Biomarker Quantification in Field Samples

Lead Institution

Cornell University

Principal Investigator

Ruth Richardson

Project type

Large-Scale EMSL Research

The prevalence of chlorinated organic compounds as environmental pollutants, in addition to their potential detoxification through biological pathways, has led to the development of bioremediation…

Carbon Nanotube - Intestinal Barrier Cell Interactions and Absorption

Lead Institution

Indiana University School of Medicine

Principal Investigator

Frank Witzmann

Project type

Large-Scale EMSL Research

Carbon nanotubes (CNT) are important components of the rapidly expanding nanotechnology field. We hypothesize that engineered, water dispersible CNTs, when exposed to gastrointestinal (GI) tract…

Structure and Reactivity of Sub-3 nm Ammonium/Aminium Sulfate Clusters Relevant to Tropospheric New Particle Formation

Lead Institution

University of Delaware

Principal Investigator

Murray Johnston

Project type

Large-Scale EMSL Research

New particle formation (NPF) occurs when gas-phase species condense to form new particles in the low-nanometer size range. These particles can subsequently grow to diameters of about 100 nm, at which…

Fully In Silico Calibration Of Empirical Predictive Models For Environmental Fate Properties Of Novel Munitions Compounds

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kurt Glaesemann

Project type

Large-Scale EMSL Research

Predicting chemical properties is a long-standing challenge that has received extensive study for many applications (chemical engineering, green chemistry, environmental chemistry, toxicology,…

Thermochemical Kinetics of Pyrolysis and Oxidation of Biodiesel for Predictive Combustion Modeling

Lead Institution

Princeton University

Principal Investigator

Emily Carter

Project type

Exploratory Research

The increasing sensitivity in the U.S. over the dependence on foreign sources of crude oil for energy production, as well as the need to limit the release of greenhouse gases into the atmosphere, is…

Understanding Biomass Conversion within Thermophilic Communities and Isolates

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Steven Singer

Project type

Large-Scale EMSL Research

Efficient deconstruction of lignocellulose into monomeric sugars is a key step in the development of renewable and sustainable liquid transportation fuels from biomass. The DOE Joint BioEnergy…

Experimental Studies of Fundamental Molecule-Particle Interactions and Reactions on Iron Metal and Oxide Surfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

R. Smith

Project type

Large-Scale EMSL Research

We will employ a novel 'atom-dropping' approach to explore the reactivity Fe and Fe oxides with environmentally relevant species. Iron oxides will be deposited directly via evaporation or…

Environmental Chemistry of Soot Particles

Lead Institution

Stanford University

Principal Investigator

Hai Wang

Project type

Large-Scale EMSL Research

We propose to examine molecular composition of laboratory-generated and aircraft engine soot using complementary methods of chemical analysis. First, soot will be examined using IR spectroscopy in a…

Fracture Size Controls on Diffusion Rate Into Micro-Fractures

Lead Institution

Washington State University

Principal Investigator

Markus Flury

Project type

Large-Scale EMSL Research

Dissolution of uranium minerals within fractures has been found to be a diffusion rate limited process; thus, diffusive mass transfer in sediment micro-factures significantly affects the fate and…

Unraveling Cellular Controls on the Diversity of Mn Oxides Formed By Fungi

Lead Institution

Woods Hole Oceanographic Institution

Principal Investigator

Colleen Hansel

Project type

Large-Scale EMSL Research

Mn(III/IV) oxides are potent scavengers and oxidants of numerous nutrients and contaminants within the environment. The oxidation and sorption capacity of Mn oxide phases, however, is highly…

The Physical and Chemical Properties of Exhaust Particulates Generated by New-Generation Engines

Lead Institution

University of Wisconsin, Madison

Principal Investigator

David Foster

Project type

Large-Scale EMSL Research

Customers and governments are demanding greater fuel efficiency in light duty engine applications. Since the majority of light duty engines in North America are fueled by gasoline, gasoline engine…

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…