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(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry


EMSL Project ID
1835a

Abstract

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 as in-situ bioremediation to evaluations of the safety of nuclear waste repositories, facing the Department of Energy (DOE). With this fact in mind, the DOE has recently sponsored a series of workshops on the development of a Strategic Simulation Plan on applications of high performance computing to national problems of significance to the DOE. One of the areas selected for application was in the area of subsurface transport and environmental chemistry. Within the SSP on subsurface transport and environmental chemistry several areas were identified where applications of high performance computing could potentially significantly advance our knowledge of contaminant fate and transport. Within each of these areas molecular level simulations were specifically identified as a key capability necessary for the development of a fundamental mechanistic understanding of complex biogeochemical processes.

Project Details

Project type
Capability Research
Start Date
2002-12-31
End Date
2004-03-09
Status
Closed

Team

Principal Investigator

Herman Cho
Institution
Pacific Northwest National Laboratory

Team Members

Wlodzimierz Apostoluk
Institution
University of Wroclaw

T. Straatsma
Institution
Oak Ridge National Laboratory

Tae Hyun Yoon
Institution
Stanford University

Eric Bylaska
Institution
Pacific Northwest National Laboratory

Michel Dupuis
Institution
University at Albany, State University of New York

David Dixon
Institution
University of Alabama

John Weare
Institution
University of California, San Diego

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

Kevin Rosso
Institution
Pacific Northwest National Laboratory

James Halley
Institution
University of Minnesota

David Yuen
Institution
University of Minnesota

Roberto Lins Neto
Institution
Universidade Federal de Pernambuco

Paul Smith
Institution
Kansas State University