William Casey

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…

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…

(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…

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…

Oxidation of lead sulfide surfaces in the presence of phosphate: nanoparticle formation.

Lead Institution

Georgia Institute of Technology

Principal Investigator

Andrew Stack

Project type

Exploratory Research

The understanding of galena (PbS) oxidation in the presence of phosphate containing solutions is important because lead contaminated soils and mine wastes are often treated with phosphate as a…

Calculated Rates of Water-Exchange on Large Aqueous Aluminum Nanoclusters.

Lead Institution

University of California, Davis

Principal Investigator

William Casey

Project type

Capability Research

We request 75,000 processor hours on the EMSL supercomputer mpp2 in order to simulate the pathways for exchange of a bound water between the GaAl12 cluster and an aqueous solution. Specifically, we…

Simulating Mineral Interfaces (also related to Bylaska BES PNNL#42859:First Principles Simulation of the Supercritical Behavior)

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

- Development of various ab initio molecular dynamics (AIMD) methods, including PAW-AIMD and implenting exact exchange into AIMD methods - AIMD Simulations of highly charge cations in solution. …

Simulating Mineral Interfaces (also related to Bylaska BES PNNL#42859:First Principles Simulation of the Supercritical Behavior)

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

- Development of various ab initio molecular dynamics (AIMD) methods, including PAW-AIMD and implenting exact exchange into AIMD methods - AIMD Simulations of highly charge cations in solution. …

Projects