Stuart Bogatko

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. …

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…

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

1st principles methods of dynamical simulation will be developed that can treat the complex chemistry of actinide elements. In developing new solvers, emphasis will be placed on methods that will…

(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…

Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

A grand challenge research need in geosciences is the predictions of the interaction of geochemical fluids containing solutes with minerals, nanoparticles, and colloids under extreme near surface…

Projects

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

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

Molecular Computational Studies In Geochemistry and Environmental Chemistry

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

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

Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.