James Kubicki

Theoretical Treatment of the Kinetics of Uranium Reduction by Magnetite Surfaces

Lead Institution

State University of New York at Stony Brook

Principal Investigator

Martin Schoonen

Project type

Capability Research

Uranium redox chemistry plays an important role in determining its mobility and therefore its environmental impact. Previous experimental studies of abiotic Uranium reaction have shown that…

Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Grand Challenge

Molecular modeling and simulation studies in combination with electron transfer theory calculations will be carried out to characterize the cytochrome mediated electron transfer process across the…

Computational Molecular Modeling of Microbial Iron Reduction

Lead Institution

University of Texas at El Paso

Principal Investigator

James Kubicki

Project type

Large-Scale EMSL Research

The remediation of contaminated soil and water systems is an $8 billion annual industry in the U.S. The development of accurate contaminant transportation models and effective bioremediation systems…

Density Functional Theory Calculations on Nucleation and Nanoparticles in the Fe-O-H system

Lead Institution

University of Texas at El Paso

Principal Investigator

James Kubicki

Project type

Exploratory Research

Molecular simulation of nanoscale and larger processes has generally required the use of classical force fields because quantum calculations are too computationally demanding and often do not scale…

Catalysis Research Campaign: An Integrated Multi-Capability Approach for Analysis of Catalytic Systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Research Campaign

In this research campaign, advanced capabilities within the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory will be integrated for in-depth, molecular…

Interfacial Investigations of Nuclear Waste Forms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Joseph Ryan

Project type

Exploratory Research

EMSL resources are requested to enable an international team of collaborators to solve fundamental problems in interfacial glass corrosion chemistry. With the recent dismissal of Yucca Mountain as…

Quantifying the Reactive Surface Area of Environmental Materials

Lead Institution

University of California, Merced

Principal Investigator

Peggy O'Day

Project type

Large-Scale EMSL Research

A large number of natural and anthropogenic processes in our environment are dominated by chemical reactions at the interface between solid and aqueous phases. These reactions include the adsorption…

Quantifying the Reactive Surface Area of Environmental Materials - Continued Research

Lead Institution

University of Texas at El Paso

Principal Investigator

James Kubicki

Project type

Exploratory Research

The accurate prediction of critical environmental chemical processes such as attenuation and transformation of contaminants, mobility of nutrients, and mineral dissolution and precipitation requires…

EMSL Science Overview

James Kubicki

Projects

Theoretical Treatment of the Kinetics of Uranium Reduction by Magnetite Surfaces

Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides

Computational Molecular Modeling of Microbial Iron Reduction

Density Functional Theory Calculations on Nucleation and Nanoparticles in the Fe-O-H system

Catalysis Research Campaign: An Integrated Multi-Capability Approach for Analysis of Catalytic Systems

Interfacial Investigations of Nuclear Waste Forms

Quantifying the Reactive Surface Area of Environmental Materials

Quantifying the Reactive Surface Area of Environmental Materials - Continued Research