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Projects

As a scientific user facility, the Environmental Molecular Sciences Laboratory (EMSL) provides expertise, instrumentation, and resources to 250 projects each year. 

EMSL projects displayed on the EMSL web site project page reflect project abstracts and information migrated to this page before April 30, 2024. To review current and past EMSL user projects, visit EMSL Science Central.™ 

 

  • Projects beginning at or after given date.
    Projects ending at or before given date.

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 …

43Ca NMR Spectroscopy of Ca2+ Dependent Proteins and models

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Paul Ellis
Project type
Large-Scale EMSL Research
We are exploring the application and utility of low temperature solid-state NMR methods to the observation of 43Ca in Ca2+ dependent proteins. Our first application is to the protein calbindin D9k …

Advances in Understanding Electron Transfer Kinetics at Environmental Interfaces

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Kevin Rosso
Project type
Large-Scale EMSL Research
This EMSL user proposal requests a continuation of EMSL access for a BER funded Environmental Molecular Sciences Institute (EMSI) project led by Dr. Rosso at PNNL. This project constitutes the PNNL…

Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Eric Bylaska
Project type
Large-Scale EMSL Research
We propose to develop multi-dimensional, state-of-the-art time-dependent quantum dynamics (TDQD) computational methods for catalytic surface reactions. Our aim is to obtain accurate initial-state…

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Eric Bylaska
Project type
Large-Scale EMSL Research
1st principles methods of dynamical simulation will be developed that can treat the complex chemistry of actinide elements. In developing new solvers, emphasis will be placed on methods that will…

On Improving Current Colloid Filtration Theory Models

Lead Institution
University of California, Davis
Principal Investigator
Timothy Ginn
Project type
Large-Scale EMSL Research
This project uses trajectory simulations of colloidal particles in saturated porous media to obtain theoretical predictions of particle transport and deposition. The trajectory simulations provide a…

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…

Protein complexes altered by oxidative stress and determined by FTICR-MS

Lead Institution
University of Tennessee
Principal Investigator
Heather Smallwood
Project type
Large-Scale EMSL Research
To clarify the dynamics of radical mediated modifications, originating from reactive oxygen species (ROS) produced by macrophages, we analyzed modifications to calmodulin (CaM) using immunoblotting…

Irradiation Induced Nanostructures

Lead Institution
University of Michigan
Principal Investigator
Lumin Wang
Project type
Large-Scale EMSL Research
The ion beam technique has been proven to be a very effective tool for the fabrication of nanostructures of various kinds. The two general types of these nanostructures are those consist of…

Non-empirical simulations of nuclear fuel materials

Lead Institution
European Commission Joint Research Centre
Principal Investigator
Paul Van Uffelen
Project type
Large-Scale EMSL Research
Using DFT computer simulation methods implemented in VASP4.6 and NWChem codes we will study the atomic, electronic and magnetic structure of nuclear fuel materials (UO2 and UN) investigating what…

High Resolution Electron Microscopy Study of Nanostructured Materials

Lead Institution
Yale University
Principal Investigator
Jun Liu
Project type
Large-Scale EMSL Research
The objective of this proposal is to use EMSLs advanced electron microscopy facility to characterize the compositions and properties of the nanostructured catalysts and nanostructured materials and…

THE CHARACTERIZATION OF ADSORBED FE(II) AND ITS REACTIVITY WITH NITRITE

Lead Institution
University of Kentucky
Principal Investigator
Christopher Matocha
Project type
Large-Scale EMSL Research
Nitrate-dependent, iron(II) oxidation is an important process in the inhibition of soil iron(III) reduction. One important reaction that contributes to this process is chemical reoxidation of…