Projects

The Non-Covalent Interaction of Some Aromatic Molecules with H2O Studied with Photoelectron Energy Spectroscopy and Quantum Chemical Calculation (Summer Research Institute, PNNL Scope #16248)

Lead Institution

Fudan University

Principal Investigator

Guanjun Wang

Project type

Exploratory Research

The research using Photoelectron Energy Spectroscopy and Quantum Chemistry Calculation will be conducted on two topics: one is the non-covalent interaction between some aromatic molecule such as…

Development of a catalyst for the steam reformation of JP-10

Lead Institution

Energia Technologies, INC

Principal Investigator

Duyen Nguyen

Project type

Exploratory Research

An upcoming project with Energia Technologies will involve catalysis development for the steam reformation of JP-10 – a navy logistics fuel. Development will include catalyst performance assessment…

Molecular dynamics of aqueous NaNO3 and NaCl solutions: The surface propensity and thermodynamic properties of aqueous anions (Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of California, Irvine

Principal Investigator

Barbara Finlayson-Pitts

Project type

Exploratory Research

Unique interface chemistry at the surface of sea-salt particles, comprised primarily of aqueous sodium chloride, has been postulated as an important source of photochemically active chlorine in the…

Development and Testing of a New Ion Trap Assembly (Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of Delaware

Principal Investigator

Julie Lloyd

Project type

Exploratory Research

This summer I will be conducting research at Pacific Northwest National Laboratory (PNNL) in connection with the Interfacial and Condensed Phase Chemical Physics Summer Research Institute, which will…

First-Principles Calculations of La(1-x)Sr(x)Fe(1-y)Co(y)O3 Solids and Surfaces (Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of Florida

Principal Investigator

Susan Sinnott

Project type

Exploratory Research

The electronic structure of La(1-x)Sr(x)Fe(1-y)Co(y)O3 in the bulk and at the surface will be determined using density functional theory calculations in combination with thermodynamic calculations…

Spectroscopic study of the bioactivity of nanoparticles by exposure to human lung cells. (Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of Florida

Principal Investigator

Debamitra Dutta

Project type

Exploratory Research

Recent investigations of inhalation hazards have begun to indicate possible correlations between ultrafines (particles with an aerodynamic radius of 100 nm or less) and cardiovascular damage that may…

Theoretical characterization of H3O+ on the water - vapor interface (Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of Pittsburgh

Principal Investigator

Kenneth Jordan

Project type

Exploratory Research

Proton transport plays an important role in biochemistry, chemistry and many other fields. Currently there are several high quality potential models for neutral water. However, the model potentials…

Laboratory Studies of Gas-Particle Reaction Kinetics of Particulates Emitted from Aircraft
(Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of Dayton Research Institute

Principal Investigator

Jeremy Cain

Project type

Exploratory Research

The proposed research involves design parameters of an experiment used to study the heterogeneous reaction kinetics of particulates emitted from aircraft. Preliminary investigations of heterogeneous…

X-ray photoelectron spectroscopy and expert consulting on thermal stabilization of multi-component inorganic oxide matrials.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Gary Spanner

Project type

Exploratory Research

Develop an understanding of the basic solid state chemistry of our oxide formulation and general design principles that can be used to increase thermal stability of such multi-component oxide…

Development of Microscopically-Based Models for Prediction of the Impact of Surface Grain Coating on Mineral Dissolution and Leaching Rates

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Large-Scale EMSL Research

Over the past two decades, molecular level information on the composition, structure, and nature of impurities in naturally occurring mineral phases and anthropogenic subsurface materials has become…

Examine the Compositions of the Black Sands in Northern Oregon

Lead Institution

David Heil Associates Corporation

Principal Investigator

James Young

Project type

Exploratory Research

Beaches on the Oregon Coast have several kinds of sand, white quartz and feldspar sands, and two types of black sands rich in iron and titanium. Black sands in southern Oregon come from the Klamath…

EQUILIBRIUM-INDUCED DECOMPOSITION OF NITRATES ON A NOX STORAGE/REDUCTION CATALYST

Lead Institution

University of Waterloo

Principal Investigator

William Epling

Project type

Exploratory Research

We propose to study the effects of CO2 and H2O, two key diesel exhaust components, on the nitrate stability of a NOX storage/reduction catalyst. A detailed understanding of the equilibrium between…

EQUILIBRIUM-INDUCED DECOMPOSITION OF NITRATES ON A NOX STORAGE/REDUCTION CATALYST

Lead Institution

University of Waterloo

Principal Investigator

William Epling

Project type

Large-Scale EMSL Research

We propose to study the effects of CO2 and H2O, two key diesel exhaust components, on the nitrate stability of a NOX storage/reduction catalyst. A detailed understanding of the equilibrium between…

Identification of Metal Reductases (NABIR)

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Mary Lipton

Project type

Exploratory Research

Central to the NABIR goal to develop the scientific basis for in situ remediation of radioactive contaminants is the fundamental understanding of microorganisms with dissmilatory metal reducing…

Characterization of PZT/PLZT Multilayers

Lead Institution

Washington State University

Principal Investigator

David Bahr

Project type

Exploratory Research

Thin ferroelctric films have been grown using solution deposition methods. Films of alternating layers of lead - zironcate - titanate and lead - lanthanum - zironcate - titanate have been grown,…

Direct Implemientations of Electron Propogators

Lead Institution

Kansas State University

Principal Investigator

J Vincent Ortiz

Project type

Exploratory Research

Formulation and Implementation of AO Based Methods which Include High Correlation

Lead Institution

University of Utah

Principal Investigator

Jack Simons

Project type

Exploratory Research

Multiscale Design of Advanced
Materials based on Hybrid Ab-Initio
and Quasicontinuum Methods

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Exploratory Research

A multiscale method based on hydrid ab initio and quasicontinuum methods will be developed on a rigorous mathematical, physical, and chemical foundation. Rather than being based on classical…

X-ray Photoemission Study of Graphite

Lead Institution

UCAR Carbon Company Inc.

Principal Investigator

Samina Azad

Project type

Exploratory Research

The energy requirement of many industrial processes is met through utilization of reactions of carbon and carbonaceous materials with oxygen, steam, carbon dioxide and hydrogen. The mechanisms of the…

Molecular Recognition at the Electronic Level

Lead Institution

University of Nebraska - Lincoln

Principal Investigator

John Stezowski

Project type

Exploratory Research

The goal of the proposed research is to develop a new approach to understanding biochemical macromolecular recognition of cofactors and substrate molecules through a graphical display of HOMOs and…