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Title: Computational Studies in Molecular Geochemistry and Biogeochemistry

Abstract

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option facing the Department of Energy (DOE), from remediation technologies such as in situ bioremediation to evaluations of the safety of nuclear waste repositories. 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 perform-ance 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. This effort consists of a series of specific molecular level simulations and program development in four key areas of geochemistry/biogeochemistry (i.e., aqueous hydrolysis, redox chemistry, mineral surface interactions, and microbial surface properties). By addressing these four differ-ent, but computationally related, areas it becomesmore » possible to assemble a team of investigators with the necessary expertise in high performance computing, molecular simulation, and geochemistry/biogeochemistry to make significant progress in each area. The specific targeted geochemical/biogeochemical issues include: Microbial surface mediated processes: the effects of lipopolysacchardies present on gram-negative bacteria. Environmental redox chemistry: Dechlorination pathways of carbon tetrachloride and other polychlorinated compounds in the subsurface. Mineral surface interactions: Describing surfaces at multiple scales with realistic surface functional groups Aqueous Hydrolysis Reactions and Solvation of Highly Charged Species: Understanding the formation of polymerized species and ore formation under extreme (Hanford Vadose Zone and geothermo) conditions. By understanding on a fundamental basis these key issues, it is anticipated that the impacts of this research will be extendable to a wide range of biogeochemical issues. Taken in total such an effort truly represents a “Grand Challenge” in molecular geochemistry and biogeochemistry.« less

Authors:
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Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
881689
Report Number(s):
PNNL-15462
1835; 1835a; KP1704020; TRN: US0603017
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
12 MANAGEMENT OF RADIOACTIVE WASTES, AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES; BACTERIA; BIOGEOCHEMISTRY; BIOREMEDIATION; CARBON TETRACHLORIDE; CHEMISTRY; DECHLORINATION; FUNCTIONALS; GEOCHEMISTRY; HYDROLYSIS; RADIOACTIVE WASTES; SAFETY; SOLVATION; TRANSFORMATIONS; TRANSPORT; WASTE DISPOSAL; Environmental Molecular Sciences Laboratory

Citation Formats

Felmy, Andrew R., Bylaska, Eric J., Dixon, David A., Dupuis, Michel, Halley, James W., Kawai, R., Rosso, Kevin M., Rustad, James R., Smith, Paul E., Straatsma, TP, Voth, Gregory A., Weare, John H., and Yuen, David A. Computational Studies in Molecular Geochemistry and Biogeochemistry. United States: N. p., 2006. Web. doi:10.2172/881689.
Felmy, Andrew R., Bylaska, Eric J., Dixon, David A., Dupuis, Michel, Halley, James W., Kawai, R., Rosso, Kevin M., Rustad, James R., Smith, Paul E., Straatsma, TP, Voth, Gregory A., Weare, John H., & Yuen, David A. Computational Studies in Molecular Geochemistry and Biogeochemistry. United States. doi:10.2172/881689.
Felmy, Andrew R., Bylaska, Eric J., Dixon, David A., Dupuis, Michel, Halley, James W., Kawai, R., Rosso, Kevin M., Rustad, James R., Smith, Paul E., Straatsma, TP, Voth, Gregory A., Weare, John H., and Yuen, David A. Tue . "Computational Studies in Molecular Geochemistry and Biogeochemistry". United States. doi:10.2172/881689. https://www.osti.gov/servlets/purl/881689.
@article{osti_881689,
title = {Computational Studies in Molecular Geochemistry and Biogeochemistry},
author = {Felmy, Andrew R. and Bylaska, Eric J. and Dixon, David A. and Dupuis, Michel and Halley, James W. and Kawai, R. and Rosso, Kevin M. and Rustad, James R. and Smith, Paul E. and Straatsma, TP and Voth, Gregory A. and Weare, John H. and Yuen, David A.},
abstractNote = {The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option facing the Department of Energy (DOE), from remediation technologies such as in situ bioremediation to evaluations of the safety of nuclear waste repositories. 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 perform-ance 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. This effort consists of a series of specific molecular level simulations and program development in four key areas of geochemistry/biogeochemistry (i.e., aqueous hydrolysis, redox chemistry, mineral surface interactions, and microbial surface properties). By addressing these four differ-ent, but computationally related, areas it becomes possible to assemble a team of investigators with the necessary expertise in high performance computing, molecular simulation, and geochemistry/biogeochemistry to make significant progress in each area. The specific targeted geochemical/biogeochemical issues include: Microbial surface mediated processes: the effects of lipopolysacchardies present on gram-negative bacteria. Environmental redox chemistry: Dechlorination pathways of carbon tetrachloride and other polychlorinated compounds in the subsurface. Mineral surface interactions: Describing surfaces at multiple scales with realistic surface functional groups Aqueous Hydrolysis Reactions and Solvation of Highly Charged Species: Understanding the formation of polymerized species and ore formation under extreme (Hanford Vadose Zone and geothermo) conditions. By understanding on a fundamental basis these key issues, it is anticipated that the impacts of this research will be extendable to a wide range of biogeochemical issues. Taken in total such an effort truly represents a “Grand Challenge” in molecular geochemistry and biogeochemistry.},
doi = {10.2172/881689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Apr 18 00:00:00 EDT 2006},
month = {Tue Apr 18 00:00:00 EDT 2006}
}

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