Herman Cho | Environmental Molecular Sciences Laboratory

(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…

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…

99Tc NMR Study of Tc(V) Solids

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

Because of the wide variety of conditions and complexing agents found in radioactive wastes, technetium potentially exists in a multitude of interesting and novel chemical forms, both solid and…

Microbial Adhesion and Geochemical Surface Reactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Exploratory Research

Studies of the Dependence of Solute type and Concentration on the Surface Structure of Ice

Lead Institution

Purdue University

Principal Investigator

Paul Shepson

Project type

Capability Research

We propose to conduct studies of the relative amounts of solid and liquid water in ice as a function of temperature and ionic composition, and how solutes such as Na+ and NO3- partition into the…

Studies of Liquid Layers on Ice Surfaces

Lead Institution

Purdue University

Principal Investigator

Paul Shepson

Project type

Exploratory Research

Ice and snow in nature appears to have important roles in the air chemistry of the polar region, and in temperate regions in winter. Much is presumed to occur in thin (somes single molecule thick)…

Computational and Experimental Investigations on NMR Properties of Actinide Compounds

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Fundamental electronic structure theory of actinide compounds will play a central role in the development of the advanced nuclear energy systems (ANES) of the future. The complexity and novelty of…

Study of the electronic structure of ditechnetium heptaoxide (Tc2O7) by solid-state NMR spectroscopy and ab initio computational methods.

Lead Institution

Argonne National Laboratory

Principal Investigator

Alfred Sattelberger

Project type

Exploratory Research

The electronic structure of ditechnetium heptaoxide (Tc2O7) will be studied by solid-state NMR spectroscopy in combination with ab initio computational methods. Electric field gradient and shielding…

Proton and Carbon Chemical Shift Assignments of Brodifacoum

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Cort

Project type

Limited Scope

We are making complete proton and carbon chemical shift assignments of both diastereomers of the potent vitamin K epoxide reductase (VKOR) inhibitor brodifacoum ((3-[3-[4-(4-bromophenyl)phenyl]-1,2,3…

(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…

Interaction of Solution-state Silicates with Trivalent Cations (PNNL Scope #30944)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

This project will involve the measurement of Si-29 spectra of high base solutions containing Si-29-enriched silicates and lanthanum oxide. Silicates form a diverse array of structures in aqueous…

The Aqueous Thermodynamics and Complexation Reactions of Anionic Silica and Uranium Species to High Concentration. (Felmy ESMP-silicate, PNNL Scope #30944)

Lead Institution

Washington State University

Principal Investigator

Andrew Felmy

Project type

Exploratory Research

Highly basic tank wastes contain several important radionuclides, including 90Sr, 99Tc, and 60Co, as well as actinide elements (i.e., isotopes of U, Pu, and Am). These highly basic tank wastes are …

1H AND 13C NMR STUDY OF BRODIFACOUM STEREOCHEMISTRY AND STRUCTURE

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Cort

Project type

Exploratory Research

Brodifacoum is a lipid-soluble warfarin derivative that inhibits vitamin K epoxide reductase (VKOR) and exhibits potent anticoagulant activity. Because of its chemical stability and use in numerous…

Novel Nanoporous Getters to Immobilize 99Tc at the Yucca Mnt (Mattigod/Felmy/Rosso, Yucka Mtn, PNNL Scope #45873)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Exploratory Research

Paul did some SEM w/ Brad Avery. Odeta needs ICP-MS. Kevin Rosso: Structures of two layered Zr/Ti&#61485;phosphate type materials will be examined in detail. The first phase is of…

Spectroscopic studies of ambiphilic molecular complexes. Activation of small molecules with non-transition metal catalysis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Thomas Autrey

Project type

Large-Scale EMSL Research

This project will provide fundamental insight into the catalytic activation and transformation of small molecules, e.g., H2, CO2, N2, CH4, by non-metal Lewis pairs in condensed phase environments…

Source Attribution of Biological Weapons (Ricin and Associated Metabolites) Using NMR Spectroscopy

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Garry Buchko

Project type

Capability Research

This project will study variations in the chemical and isotopic composition of biological weapons with the goal of developing a robust forensics method for deducing the origins and relatedness of…

Chemical Speciation of Americium, Curium, and Selected Tetravalent Actinides in High Level Waste (Felmy EMSP-tank, PNNL Scope #26753)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Exploratory Research

Develop fundamental data on chemical speciation and solubility for Americium, Curium, and Selected Tetravalent Actinides in High Level Waste Work authorization text added 08/11/05: The objective…

(GC3)Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides

Lead Institution

University of Tennessee

Principal Investigator

Robert Harrison

Project type

Capability Research

This proposal represents five separate DOE-funded projects that share a common interest in the electronic structure of actinide containing systems. Such systems are critical to DOE's…

NMR Spectroscopy of Plutonium Systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Special Science

Our objective is to evaluate magnetic resonance spectroscopy's potential, 239Pu nuclear magnetic resonance (NMR) in particular, as a probe for plutonium-containing materials. As a key…

(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…

Complexation of Th(IV) by Organic Acids in Aqueous Solution

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

Quantitative one-dimensional 13C and 1H NMR spectra are desired to elucidate the stoichiometry and structure of solution-state complexes formed by Th(IV) with gluconate and citrate. The organic…

Projects