Aurora Clark

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…

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…

The Transformation of Tetrahedral to Octahedral Coordination in Anions of Interest in High-Level Tank Waste

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Exploratory Research

We propose to use nuclear magnetic resonance (NMR), Raman and Fourier transform-infrared (FT-IR) spectroscopy in combination with computational modeling to study the conversion of soluble tetrahedral…

The Transformation of Tetrahedral to Octahedral Coordination in Anions of Interest in High-Level Tank Waste

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Large-Scale EMSL Research

We propose to use nuclear magnetic resonance (NMR), Raman and Fourier transform-infrared (FT-IR) spectroscopy in combination with computational modeling to study the conversion of soluble tetrahedral…

Unraveling chemical speciation and interfacial dynamics in complex, heterogeneous
environments to efficiently process high-level radioactive wastes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

We propose to use NMR in combination with computational modeling, to study the conversion of soluble tetrahedral aluminum (Al) species to octahedrally coordinated Al-bearing mineral precipitates…

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

As computational capabilities increase, the use of first principles based methodologies allows the investigation of even more complex behavior (than has been studied before) associated with catalysis…

Computational Study of Chiral Separations by Ion Mobility Spectrometry

Lead Institution

Washington State University

Principal Investigator

Aurora Clark

Project type

Limited Scope

This proposal is a rapid access request for computational and EMSL staff resources for a computational study that probes the mechanism of a novel separation method for chiral compounds in which gas…

TRLIF Studies of Eu(III) Sorption to Quartz and Uranophane

Lead Institution

Washington State University

Principal Investigator

Aurora Clark

Project type

Limited Scope

To complement and provide much needed experimental benchmarks to ongoing computational studies at the EMSL supercomputing facility, we propose to use four weeks of time at the facilities at EMSL to…

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Our goal is to use DFT approaches to investigate structural and dynamical properties of composite systems by partitioning the underlying elements of such complex systems into the components that are…

TRLIF Studies of Eu(III) Sorption to Quartz and Uranophane

Lead Institution

Washington State University

Principal Investigator

Aurora Clark

Project type

Exploratory Research

To complement and provide much needed experimental benchmarks to ongoing computational studies at the EMSL supercomputing facility, we propose to use four weeks of time at the facilities at EMSL to…

Computational Mechanistic Studies of Water Oxidation by Ru Based Catalysts

Lead Institution

Washington State University

Principal Investigator

Aurora Clark

Project type

Exploratory Research

The development of catalysts which can produce H2 or other fuels and are made from earth-abundant materials is dependent upon the fundamental nature of the catalytic reactions and is closely linked…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

Computational Studies of "Covalent Hydration" Reactions Involving Non-innocent 2-2'-bipyridine Ligands Within Ru Water Oxidation Catalysts

Lead Institution

Washington State University

Principal Investigator

Aurora Clark

Project type

Large-Scale EMSL Research

The notion that bipyridine ligands in catalysts such as [Ru(bpy)3]3+ and the "blue dimer" [(bpy)2Ru(OH2)]2O4+ might participate in water oxidation through formation of OH-substituted…

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…

Projects