Basic Research Needs for Geosciences - Energetics Meetings and ...

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PRIORITY RESEARCH DIRECTION:MINERAL-WATER INTERFACE COMPLEXITY AND DYNAMICSSCIENTIFIC IMPACTSUltimately this research direction will achieve a robust understanding of the intrinsicheterogeneity of mineral-water interface chemistry at the molecular scale, including the couplingamong structure, hydration, impurities, defects, redox reactions, interfacial dynamics andtransformations. Research in this area will introduce new scientific methodologies forpreparation and characterization of mineral surfaces in ideal and complex structural and chemicalenvironments. The need to understand molecular-scale structure, function, energetics anddynamic processes at mineral-water interfaces will also help drive the development of advancedcomputational methodologies. Collectively, the focus on mineral-water interface complexity anddynamics will lead to a fundamental understanding of phenomena underlying mineraltransformations (e.g., movement of redox boundaries, anthropogenic changes in the subsurfaceassociated with the sequestration of energy byproducts, those driven by biologic activity), andwill provide a bridge between laboratory studies and field studies where there continues to beorders of magnitude discrepancies in measured reaction rates.TECHNOLOGY IMPACTSPractical contributions to chemical migration in geologic storage sites include fundamental newknowledge to enable the design of modern engineered barrier systems that function viacontaminant-surface interactions, and improved understanding of the role of mineral-moleculeinteractions that will advance modern science-based predictive capability for contaminanttransport models. This research direction will yield a scientific basis for how to improve andoptimize the design of geological repositories, including those for nuclear waste from tailoredfuel cycles.Advances in modeling, imaging, and spectroscopic interrogation of mineral-water interfaces willimprove our fundamental understanding of a range of complex geological systems, and may alsoaid in the design and optimization of heterogeneous catalysts, nanoparticles and ceramicfeedstocks, batteries, solar cells, fuel cells, and hydrogen storage media.112 Basic Research Needs for Geosciences: Facilitating 21 st Century Energy Systems
PRIORITY RESEARCH DIRECTION:NANOPARTICULATE AND COLLOID CHEMISTRY AND PHYSICSNANOPARTICULATE AND COLLOID CHEMISTRY AND PHYSICSABSTRACTUnderstanding particle-facilitated transport of radionuclides and other trace contaminants isessential to reliably predict the impacts of energy production and long-term isolation of energysystemwastes on subsurface geological environments. Geochemical reactions between injectedfluids such as CO 2 and the subsurface minerals and ambient aqueous fluids may also generatemobile particulates that affect porosity and permeability evaluation within a porous formation.The fundamental questions central to attaining this goal include the following:• Which environmental processes lead to the formation of nanoparticles and colloids?• What are the atomic-level structures of these particles?• How are contaminants distributed within these particles?• What are the dominant solution and interfacial factors governing stability, reactivity andultimate fate of these particles, and how do they interact with heterogeneous natural systems?Advances on these scientific questions will ultimately help to ensure the safe, long-term isolationof nuclear and other wastes.EXECUTIVE SUMMARYNanoparticles and colloids (which by International Union of Pure and Applied Chemistry(IUPAC) definition include nanoparticles—see sidebar on What is a colloid?) have sizes rangingfrom 1 nm to 1 μm and are composed of inorganic and/or organic matter. Radionuclides andother contaminants can attach to the surface of pre-existing colloids or can themselves formcolloids. Thus, all colloidal forms play a critical role in the dispersion of contaminants fromenergy production, use, or waste isolation sites. Because colloids are complex species, they mustbe studied in detail at the molecular level to provide the data to reduce uncertainty in larger-scaletransport models. New advances in characterization, sampling technologies, and computationalapproaches are needed to acquire these data from which new conceptual models of themicroscopic nature of colloids could be developed. The reactivity, fate and transport of colloidalparticles in aqueous environments over larger scales also require advances in these areas.Colloid characterization is difficult because of their small sizes, chemical complexity, andstructural variability. A single colloid may be a composite of irregular structures with differingcompositions which further complicates characterization. Improved sampling methods forcapturing representative colloids, including those transporting contaminants, from naturalenvironments without introducing artifacts are critical to develop. Modeling colloids at themolecular level is a particular challenge. Advanced computational methodologies must be able totreat actinides, large nanoscale particles, and complex and heterogeneous species in solution andat interfaces. New and better approaches to measuring reactive transport at the pore, column andfield scales are necessary to develop conceptual and mathematical models of colloid-associatedtransport of contaminants. Fundamental research on colloidal particles will lead to better modelsof radionuclide and other contaminant transport with lower uncertainty, improved performanceassessment of isolation sites for nuclear waste and other energy byproducts, and improvedengineered barriers for waste isolation.Basic Research Needs for Geosciences: Facilitating 21 st Century Energy Systems 113
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TABLE OF CONTENTSBasic Science Chal
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TABLE OF CONTENTSTechnology Impacts
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EXECUTIVE SUMMARYpurpose of linking
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INTRODUCTIONINTRODUCTIONWorldwide e
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INTRODUCTIONway into the rock forma
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PANEL REPORTSMULTIPHASE FLUID TRANS
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PANEL REPORT: MULTIPHASE FLUID TRAN
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PANEL REPORT: CHEMICAL MIGRATION PR
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PANEL REPORT: SUBSURFACE CHARACTERI
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PANEL REPORT: MODELING AND SIMULATI
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Page 82 and 83: GRAND CHALLENGE: COMPUTATIONAL THER
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Page 122 and 123: PRIORITY RESEARCH DIRECTION:MINERAL
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Page 128 and 129: PRIORITY RESEARCH DIRECTION:NANOPAR
Page 136 and 137: PRIORITY RESEARCH DIRECTION:DYNAMIC
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CROSSCUTTING ISSUE:HIGHLY REACTIVE
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CROSSCUTTING ISSUE:HIGHLY REACTIVE
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CROSSCUTTING ISSUE:THERMODYNAMICS O
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CROSSCUTTING ISSUE:THERMODYNAMICS O
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REFERENCESBenner, S.G., Hansel, C.M
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REFERENCESChen, J., Hubbard, S., Pe
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REFERENCESEnnis-King, J., Preston,
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REFERENCESHolman, H.-Y., Perry, D.L
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REFERENCESLi, L., and Tchelepi, H.A
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REFERENCESNeal, A.L., Techkarnjanar
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REFERENCESReeves, P.C., and Celia,
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REFERENCESSteefel, C.I., DePaolo, D
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REFERENCESZachara, J.M., Ainsworth,
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AppendicesBasic Research Needs for
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APPENDIX 1: TECHNICAL PERSPECTIVES
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APPENDIX 2: WORKSHOP PROGRAMThursda
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Basic Research Needs for Geoscience
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APPENDIX 4: ACRONYMS AND ABBREVIATI
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