CROSSCUTTING ISSUE:THERMODYNAMICS OF THE SOLUTE-TO-SOLID CONTINUUMclusters that change the local chemistry in a way that cannot be accounted <strong>for</strong> by surfacecomplexation models. Such clusters may be the precursors to surface precipitates.A concerted approach using a variety of modeling studies <strong>and</strong> experiments defining structures,thermodynamics <strong>and</strong> reactivity is needed to provide the basis <strong>for</strong> a thermodynamic description ofthe gradational regime between solutes <strong>and</strong> solids. The molecular scale insights derived frommodern spectroscopic techniques must be accounted <strong>for</strong> in this description. The computationalchallenge is in both the computing power <strong>and</strong> algorithms <strong>for</strong> dealing with systems containingmore than a few hundred atoms. The experimental challenge is to attain higher resolution inconcentration, space, <strong>and</strong> time <strong>for</strong> the study of structures <strong>and</strong> their evolution. To further theseends, large facilities must be developed <strong>and</strong> exploited, including large parallel processors, newtechniques at light sources, <strong>and</strong> new capabilities at neutron-scattering facilities.SCIENTIFIC IMPACTSA unified fundamental description of the transition from isolated molecules in solution toextended solids has a wide range of implications from physics <strong>and</strong> chemistry, to material science,biology <strong>and</strong> earth science. What is sought is a description of chemical thermodynamics that doesnot rely on a sharp distinction between solutes <strong>and</strong> solids. The impact of a new paradigm will beas wide as the present range of application of chemical thermodynamics. In terms of kinetics, adescription of the full diversity of chemical states <strong>and</strong> local environments will lead to are<strong>for</strong>mulation of rate laws <strong>for</strong> chemical trans<strong>for</strong>mations. Rather than focusing on averageproperties, this approach will identify the energy l<strong>and</strong>scapes through which reactions will occur.TECHNOLOGY IMPACTSIn addition to developing an enhanced capability to predict the migration of radionuclides <strong>and</strong>other components in natural systems, there are increasing opportunities to use nanotechnology inmonitoring subsurface environments. When nanoscale or molecular sensors (as passive tracers,as active sensors <strong>for</strong> changes in pH or redox fronts, or as “smart sensors” which are attracted to“hot spots”) are placed in the environment, they become part of the geologic system. Theirtransport <strong>and</strong> survival in the harsh environment, <strong>and</strong> their potential role as contaminants ortransporting agents <strong>for</strong> other contaminants, must be characterized. Such characterization willinvolve many of the same thermodynamic <strong>and</strong> kinetic issues described above.168 <strong>Basic</strong> <strong>Research</strong> <strong>Needs</strong> <strong>for</strong> <strong>Geosciences</strong>: Facilitating 21 st Century Energy Systems
REFERENCESREFERENCESAllen, T.E., <strong>and</strong> Palsson, B.O. (2003). Sequence-based analysis of metabolic dem<strong>and</strong>s <strong>for</strong> protein synthesis inprokaryotes. Journal of Theoretical Biology 220, 1–19.Anovitz, L.M., Blencoe, J.G., Joyce, D.B., <strong>and</strong> Horita, J. (1998). Precise measurements of the activity/compositionrelations of H 2 O-CO 2 <strong>and</strong> H 2 O-N 2 fluids at 500°C, 500 bars. Geochimica et Cosmochimica Acta 62, 815-829.Arai, Y., McBeath, M., Bargar, J.R., Joye, J., <strong>and</strong> Davis, J.A. (2006). Uranyl adsorption <strong>and</strong> surface speciation at theimogolite-water interface: Self-consistent spectroscopic <strong>and</strong> surface complexation models. Geochimica etCosmochimica Acta 70, 2492–2509.Aziz, K., <strong>and</strong> Settari, A. (1979). Petroleum Reservoir Simulation, Elsevier, London <strong>and</strong> New York.Bachu, S., Gunter, W.D., <strong>and</strong> Perkins, E.H. (1994). Aquifer disposal of CO 2 : Hydrodynamic <strong>and</strong> mineral trapping.Energy Conversion Management 35(4), 269–279.Backau, G., Wolf, M., Geyer, S., Artinger, R., <strong>and</strong> Kim, J.I. (2004). Influence of humic substances on the amigrationof actinides in groundwater. In Humic Substances, E.A. Ghabbour <strong>and</strong> G. Davies, eds., Chapter 20, pp. 287–296, Taylor Francis, Inc. NYBaddeley, M.C., Curtis, A., <strong>and</strong> Wood, R.A. (2004). An introduction to prior in<strong>for</strong>mation derived from probabilisticjudgments: Elicitation of knowledge, cognitive bias <strong>and</strong> herding. In Geological Prior In<strong>for</strong>mation, R. Wood <strong>and</strong>A. Curtis, eds., Geological Society of London Special Publication 239, 15–27.Baes, C.F., <strong>and</strong> Mesmer, R.E. (1986). The Hydrolysis of Cations. Krieger Publishing Company.Bagtzoglou, A.C., <strong>and</strong> Cesano, D. (2007). Dripping into unsaturated rock underground excavations—Literaturereview <strong>and</strong> geologic <strong>and</strong> hydrogeologic setting description. Environmental Geology 51, 1285–1294.Banfield, J. F., <strong>and</strong> Navrotsky, A. (2001). Nanocrystals <strong>and</strong> the environment—An introduction. In Nanocrystals <strong>and</strong>the Environment 44, J. F. Banfield <strong>and</strong> A. Navrotsky, eds., pp. I1–I3, Mineralogical Society of AmericaReviews in Mineralogy <strong>and</strong> Geochemistry.Banfield, J.F., <strong>and</strong> Zhang, H. (2001). Nanocrystals in the environment. In Nanocrystals <strong>and</strong> the Environment 44, J.F. Banfield <strong>and</strong> A. Navrotsky, eds., pp. 1–59, Mineralogical Society of America Reviews in Mineralogy <strong>and</strong>Geochemistry.Bank, R., <strong>and</strong> Holst, M. (2003). A new paradigm <strong>for</strong> parallel adaptive mesh refinement. SIREV 45(2), 291–323.Banta, E.R., Poeter, E.P., Doherty, J, <strong>and</strong> Hill, M.C. (2006). JUPITER: Joint Universal Parameter Identification <strong>and</strong>Evaluation of Reliability—An Application Programming Interface (API) <strong>for</strong> model analysis. U.S. GeologicalSurvey Techniques <strong>and</strong> Methods ReportBarlebo, H.C., Hill, M.C., Rosbjerg, D., <strong>and</strong> Jensen, K.H. (1998). Concentration data <strong>and</strong> dimensionality ingroundwater models: Evaluation using inverse modeling. Nordic Hydrology 29, 149–178.Barnes, I., Irwin, W.P., <strong>and</strong> White, D.E. (1978). Global distribution of carbon dioxide discharges, <strong>and</strong> major zonesof seismicity, scale 1:40,000,000. Water Resources Investigations Open-File Report 78-39, U.S. GeologicalSurvey, Washington, DC.Barth, G.R., <strong>and</strong> Hill, M.C. (2005). Numerical methods <strong>for</strong> improving sensitivity analysis <strong>and</strong> parameter estimationof virus transport simulated using sorptive-reactive processes. Journal of Contaminant Hydrology 76, 251–277.Bartlett, R.J., ed. (2005). How <strong>and</strong> why coupled-cluster theory became the pre-eminent method in ab-initio quantumchemistry: Theory <strong>and</strong> application of computational chemistry. Elsevier, The First Forty Years.Bénézeth, P., Palmer, D.A., <strong>and</strong> Wesolowski, D.J. (2007). Reaction rates of aluminum solid phases nearequilibrium: Relaxation kinetics experiments. Geochimica et Cosmochimica Acta (submitted).<strong>Basic</strong> <strong>Research</strong> <strong>Needs</strong> <strong>for</strong> <strong>Geosciences</strong>: Facilitating 21 st Century Energy Systems 169
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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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