James Rustad

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option, from remediation technologies such…

The Impact of Carbonate on Surface Protonation, Electron Transfer and Crystallization Reactions in Iron Oxide Nanoparticles and Colloids

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

In this proposal we outline a plan to address three key issues of importance in the geochemical behavior of iron oxides and in the geochemical cycling of iron, specifically the influence of…

Molecular Computational Studies In Geochemistry and Environmental Chemistry

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Capability Research

This project is focused on prediction of reaction rates, mechanisms, and associated isotopic fractionation factors of key processes in low-temperature geochemistry. Such processes can play a key role…

13C NMR Investigation of Occluded Carbonate in Aluminum (Oxy)Hydroxides.

Lead Institution

Umea University

Principal Investigator

Jean-Francois Boily

Project type

Large-Scale EMSL Research

We outline a plan to monitor the occlusion of carbonate in minerals under well-controlled systems. This study builds upon ongoing work currently funded by the Office of Basic Energy Science,…

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…

Quantitative prediction of kink site formation rate on calcite and barite using metadynamics.

Lead Institution

Georgia Institute of Technology

Principal Investigator

Andrew Stack

Project type

Exploratory Research

Quantitative kinetic models in geochemistry are often hindered by a lack of knowledge of likely reaction pathways. Furthermore, experimental data of mineral surface reactions is often ambiguous,…

Geometry Optimizations of Aqueous Aluminum Clusters (emsl3080)

Lead Institution

University of California, Davis

Principal Investigator

William Casey

Project type

Capability Research

Ab initio geometry optimizations are to be performed in the gas phase for several different aluminum polyoxocations, including the Al13, GaAl12, and GeAl12 keggin-like molecules, the delta-Al13…

The Reduction of Uranyl and Chromate to Insoluble species by Green Rust and other ferrous hydroxide surfaces.

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Exploratory Research

Electron transfer reactions play an important role in determining the fate of many environmental contaminants. Reduction from high-oxidation state (+5/+6), where the metal is stabilized in solution…

(gc3563)Molecular Computational Studies In Environmental Chemistry, Geochemistry, and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Capability Research

Addressing the overwhelming environmental cleanup problems facing the Department of Energy?s nuclear production sites as well as other polluted sites in the nation is hampered by a lack of knowledge…

The Role of Interfacial Processes on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Exploratory Research

We propose a comprehensive experimental and theoretical investigation of the role of interfacial water and CO2 on the energies, mechanisms, and rates of reactivity of a series of orthosilicate and…

From molecules to nanoparticles, site specific reactivity from poly-aluminum oxyhydroxide clusters

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Exploratory Research

Aqueous aluminum chemistry is rich in polymeric species that possess properties that mimic mineral nanoparticles. The purpose of this project is to calculate the pKa constants for a set of aluminum…

The Role of Interfacial Processes on Mineral Transformations in Wet Supercritical CO2

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Large-Scale EMSL Research

We propose a comprehensive experimental and theoretical investigation of the role of interfacial water and CO2 on the energies, mechanisms, and rates of reactivity of a series of orthosilicate and…

Computational Investigation of Acid Base, Surface Complexation, and Oxidation/Reduction Reaction Mechanisms on Iron Oxide and Iron Silicate Surfaces (Felmy Rustad BES, PNNL SCOPE #22130).

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Exploratory Research

This project is directed at providing a molecular scale understanding of surface complexation reactions occurring at oxide, oxyhydroxide, and silicate mineral surfaces through the use of molecular…

Projects