Morgan Kelley

Exploring the Molecular Driving Forces for Lanthanide and Actinide Complexation and Partitioning to Mineral Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

Project type

Large-Scale EMSL Research

In this project, we will use a combination of optical spectroscopy techniques (time-resolved fluorescence and sum-frequency generation) and computational methods (molecular dynamics, density…

Bio-Inspired Actinides Recognition for Separation Science

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

A critically important problem facing the US is the issue of spent nuclear fuel disposal. The grand challenge here lies in the design of an efficient fuel cycle. The development of chelating…

Understanding Ferrichrome Structural Interaction with Uranium Compounds

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

David Wunschel

Project type

Special Science

Siderophores are generally low molecular weight iron chelating compounds that are essential for plant and microbial iron acquisition. These compounds are released into the environment to mobilize…

Exploring the Molecular Driving Forces for f-Element Complexation and Organization in Mixed Solvents at Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

Project type

Special Science

This project will examine changes in the solvation of trivalent actinide (An3+) and lanthanide (Ln3+) cations in binary solvents during complexation with an emphasis on characterizing the speciation…

First-principle Studies of Environmental Chemistry

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Large-Scale EMSL Research

The overarching theme of this proposal is the study of chemical interactions in problems of environmental interest. We request supercomputing support from EMSL for two projects focusing on…

Mechanistic Study of Sulfur Oxidizing Bacteria Using a Combined Experimental and Theoretical Approach: The Role of the SoxB Protein

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Project type

Large-Scale EMSL Research

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein. This protein plays a central role in the sulfur oxidizing catalytic…

Theoretical Study of the Action Mechanism of the SoxB protein used by Bacteria to Oxidize Sulfur Species

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein using correlated electronic structure methods. This protein plays a…

Projects

Exploring the Molecular Driving Forces for Lanthanide and Actinide Complexation and Partitioning to Mineral Interfaces

Bio-Inspired Actinides Recognition for Separation Science

Understanding Ferrichrome Structural Interaction with Uranium Compounds

Exploring the Molecular Driving Forces for f-Element Complexation and Organization in Mixed Solvents at Interfaces

First-principle Studies of Environmental Chemistry

Mechanistic Study of Sulfur Oxidizing Bacteria Using a Combined Experimental and Theoretical Approach: The Role of the SoxB Protein

Theoretical Study of the Action Mechanism of the SoxB protein used by Bacteria to Oxidize Sulfur Species