Projects

First-principle Studies for Correlated Materials

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Large-Scale EMSL Research

This proposal is to request computational resources in the Chinook cluster for the coming three fiscal years. Our intention is to continue studies on actinide materials that we started with an open…

Decomposition Pathways of Glycerol on Titania-supported Pt and Cu Nanocatalysts

Lead Institution

Baylor University

Principal Investigator

Zhenrong Zhang

Project type

Large-Scale EMSL Research

Understanding the reaction mechanism is a key issue in the development of catalysts that can effectively convert glycerol, a top listed biomass-derived feedstock, to value-added chemicals. The…

Detection of low levels of organic compounds associated with microbially influenced minerals

Lead Institution

University of Montana

Principal Investigator

Nancy Hinman

Project type

Large-Scale EMSL Research

One of the challenges facing subsurface science is detection of paired information about microbial communities and associated minerals. One way to map microbial communities is through detection of…

Influence of Phase-Changing Medium on Surface-Enhanced Electromagnetic Fields and Coherence Lifetime of Active Plasmonic Nanostructures

Lead Institution

Vanderbilt University

Principal Investigator

Richard Haglund

Project type

Large-Scale EMSL Research

The miniaturization of photonic circuits is critical to 21st century data processing and telecommunication technologies. Plasmonics, based on the optical properties of metallic nanostructures, holds…

Sorption of aqueous organic molecules and amino acids on mineral surfaces: determination of binding geometry, local water structure and topological interactions

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Glenn Waychunas

Project type

Large-Scale EMSL Research

A large frontier in geochemistry is the interaction of organic species with mineral surfaces. Compared to inorganic sorbates which form covalent and hydrogen bonds, organic structures may have…

Integration of multiple 'omics data sets into a predictive model of biofuel production in E. coli and S. cerevisiae

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Hector Garcia Martin

Project type

Large-Scale EMSL Research

We propose to integrate transcriptomics, proteomic, metabolomic and 13C labeling data to create a multi-scale model of cellular metabolism able to predict quantitatively the amount of biofuel flux…

Probing surface hydroxyls of iron oxides by Sum Frequency Generation Spectroscopy

Lead Institution

Umea University

Principal Investigator

Jean-Francois Boily

Project type

Large-Scale EMSL Research

This work was devised to contribute to a new basis of understanding of mineral surface reactivity using Sum Frequency Generation (SFG) spectroscopy. As it is primordially focused on iron oxide…

Ultrahigh resolution spectroscopy and imaging of soil carbon dynamics and interactions with minerals and microbes

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Baohua Gu

Project type

Large-Scale EMSL Research

Global climate models conceptualize belowground soil organic matter (SOM) or carbon (C) as a large source of uncertainty because of the heterogeneity of various C sources with poorly defined chemical…

Improving Geochemical Source-term Models though an Increased Understanding of the Structure, Reactivity, and Dynamics of Nuclear Waste Form Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

Project type

Large-Scale EMSL Research

EMSL resources are requested to enable an international team of collaborators to solve fundamental problems in interfacial glass corrosion chemistry. With the recent dismissal of Yucca Mountain as…

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…

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…

Pore-Scale Investigation of the Effect of Incomplete Mixing on Bimolecular Reactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Alexandre Tartakovsky

Project type

Large-Scale EMSL Research

Incomplete mixing of solutes and spatial fluctuations in the concentration have been identified as a major cause of failure of deterministic effective models, such as deterministic dispersion…

Formation, Stability, and Reactivity of atomically dispersed transition metals stabilized on oxide supports

Lead Institution

University of New Mexico

Principal Investigator

Abhaya Datye

Project type

Large-Scale EMSL Research

In the course of our previous studies of supported Pd we learned that the support may be modified during reaction, especially after elevated temperature treatments, due to the incorporation of…

Responsive Metal Organic Framework Thin Films

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Mary Gilles

Project type

Large-Scale EMSL Research

Advances in energy research require novel hybrid materials (materials containing both organic and inorganic components) with synthetic control over physical and chemical properties. Hybrid materials…

Proteomics of secreted proteins and method of lignocellulose degradation in the Basidiomycete model system Schizophyllum commune

Lead Institution

Joint Genome Institute

Principal Investigator

Igor Grigoriev

Project type

Large-Scale EMSL Research

An understanding of microbial wood breakdown is critical for designing highly efficient enzymatic cocktails required for lignocellulolytic biomass degradation. Fungi, in particular the white and…

Probing the indium distribution of InxGa1-xN quantum wells with atomic resolution

Lead Institution

University of Pennsylvania

Principal Investigator

Eric Stach

Project type

Large-Scale EMSL Research

Lighting consumes one of the largest portions of the nation’s energy, yet the majority of light sources are grossly inefficient. One of the more promising systems for visible light emission, GaN…

Multi-System Analysis of Microbial Biofilms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Matthew Marshall

Project type

Large-Scale EMSL Research

Abstract: This proposed research will employ state-of-the-art technologies at the Environmental Molecular Sciences Laboratory (EMSL) for determining chemical composition in relation to the native…

Correlative compositional mapping and electronic transport of p-n heterostructured semiconductor nanowires for photovoltaic applications

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Samuel Picraux

Project type

Large-Scale EMSL Research

The p-n junction can be regarded as the most important electronic structure that is responsible for the ubiquity of semiconductor microelectronics today and are found in a wide range of devices from…

Understanding radiation tolerance to He in nanostructured alloys via ion irradiation

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Michael Miller

Project type

Exploratory Research

Advanced Generation-IV fission or future fusion energy systems will require materials that are tolerant to high temperature irradiation and have good mechanical, creep, and corrosion behavior. In…

Multiscale Analysis of Phase Change Memory

Lead Institution

University of Washington

Principal Investigator

M.P. Anantram

Project type

Exploratory Research

The ever increasing demands for energy-efficient, high-density, and fast-speed information technology have spurred extensive research interests in non-silicon resistor-based technologies. The most…