Summary of FY 2009 Geosciences Research August 2010 U.S. Department of Energy Office of Science Office of Basic Energy Sciences Chemical Sciences, Geosciences, and Biosciences Division Washington, D.C. 20585 TABLE OF CONTENTS TABLE OF CONTENTS .........................................................................................................................2 FORWARD .............................................................................................................................................10 THE GEOSCIENCES RESEARCH PROGRAM IN THE OFFICE OF BASIC ENERGY SCIENCES..........................................................................................................................................11 ARGONNE NATIONAL LABORATORY .........................................................................................12 Mineral-Fluid Interactions: Synchrotron Radiation Studies at the Advanced Photon Source .................12 IDAHO NATIONAL LABORATORY ................................................................................................14 Pathways for Redox Transformation of Semiconducting Minerals: The Iron Oxides .............................14 LAWRENCE BERKELEY NATIONAL LABORATORY ...............................................................16 Upgrade of the Computational Cluster at LBNL .....................................................................................16 Center for Nanoscale Control of Geologic CO2 .......................................................................................16 Integrated Isotopic Studies of Geochemical Processes ............................................................................18 A Documentary Film Project Based on the National Research Council Report, Origin and Evolution of Earth ................................................................................................................................20 Physicochemical Controls on Unsaturated Flow and Transport in Geological Media ............................21 Clay Mineral Surface Geochemistry ........................................................................................................23 Rate Controls in Chemical Weathering: A Reactive Transport Approach..............................................26 Imaging Electronic and Atomic Redistribution during Redox Reactions at Surfaces: Application of surface x-ray scattering and spectroscopy to capture redox reaction intermediates ......................27 The Center for Nanogeoscience ...............................................................................................................29 Nanoparticulate Iron Oxyhydroxide Controls on Aqueous Redox Chemistry and Microbial Species Distribution and Activity in Nature ........................................................................................30 Coupled Diffusion and Sorption Processes within Nanoporous Aggregates ...........................................32 Molecular-Level Studies of Mineral-Water Interface Structure and Chemistry ......................................33 Development of Isotope Techniques for Reservoir and Aquifer Characterization ..................................34 Kinetic Isotope Fractionation by Diffusion in Liquids ............................................................................36 Evolution of Stress-Sensitive Seismic Properties in Sediments and Granular Rock during Compaction ..........................................................................................................................................37 Propagation of Elastic Waves in Complex Media ....................................................................................39 Joint Three-Dimensional Electromagnetic-Seismic Imaging: A Structurally Based Approach ..............40 Permeability Dependence of Seismic Amplitudes ...................................................................................42 Imaging Permeability and Fluid Mobility in a Deformable Medium Using Time-Lapse Measurements ......................................................................................................................................43 Air-Derived Noble Gases in Sediments: Sites and Mechanisms for Trapped Components ....................45 Seismic Wave Propagation in Earth Systems with Fluids and Fractures .................................................47 Density-Driven Brine Convection: A Process for Accelerating CO2 Dissolution and Enhancing Security of Geologic Storage ...............................................................................................................48 2 Investigation of the Physical Basis for Biomineralization .......................................................................50 Kinetic Complexity of Mineral-Water Interface Reactions Relevant to CO2 Sequestration: Atomic-Scale Reactions to Macroscale Processes ...............................................................................52 LAWRENCE LIVERMORE NATIONAL LABORATORY ............................................................54 Aqueous Geochemistry at High Pressures and Temperatures ..................................................................54 Quantification of Mineral Precipitation Kinetics Using Solution Chemistry and NMR Spectroscopy ........................................................................................................................................55 Kinetic Isotope Fractionation ...................................................................................................................56 Permeability and Electrical Resistivity in Partial Melts: An Integrated Study Combining Laboratory Measurements, X-ray Computed Tomography, and Computational Methods .................57 Geochemical Imaging with the NanoSIMS ..............................................................................................58 LOS ALAMOS NATIONAL LABORATORY ...................................................................................61 Nonlinear Elasticity in Rocks ...................................................................................................................61 Elastic Wave Effects on Colloid Interactions and Their Influence on Porous Fluid Transport ...............63 Summer of Applied Geophysical Experience (SAGE) ............................................................................65 230Th-238U Disequilibrium Measurements ................................................................................................67 OAK RIDGE NATIONAL LABORATORY .......................................................................................69 Nanoscale Complexity at the Oxide/Water Interface ...............................................................................69 Atomic- and Molecular-Scale Structures of Geologic Fluids and Minerals ............................................71 Rates and Mechanisms of Mineral-Fluid Interactions at the Nanoscale ..................................................72 Center for Nanoscale Control of Geologic CO2 .......................................................................................75 Mineral Transformations in Supercritical CO2-Dominated Fluids: Impact on Caprock Integrity ...........75 PACIFIC NORTHWEST NATIONAL LABORATORY ..................................................................77 Reductive Mineralization of Fe(III) Oxides Promoted Through Biogeochemical Fluxes of Fe(II): A Molecular and Microscopic Study ........................................................................................77 Molecular Basis for Microbial Adhesion and Geochemical Surface Reactions: A Study Across Scales ...................................................................................................................................................79 Pathways for Redox Transformation of Semiconducting Minerals: The Iron Oxides .............................80 The Influence of Mineral Surfaces on Multi-electron Reduction Mechanisms for Polyvalent Metals ...................................................................................................................................................82 The Impact of Carbonate on Surface Protonation, Electron Transfer, and Crystallization Reactions in Iron Oxide Nanoparticles and Colloids ...........................................................................83 The Reaction Specificity of Nanoparticles in Solution: Interactions between Iron Core/Shell Nanoparticles, their Coatings, and the Environment ...........................................................................84 First Principles Simulation of the Temperature, Composition and Pressure Dependence of Natural Fluids.......................................................................................................................................85 Mineral Transformations in Supercritical Carbon Dioxide-Dominated Fluids: The Role of Interfacial Processes in Mineral Transformations in Wet Supercritical Carbon Dioxide ...................87 SANDIA NATIONAL LABORATORY/ALBUQUERQUE ..............................................................88 The Nature of the Mineral-Water Interface: A Molecular Simulation and Spectroscopic Investigation .........................................................................................................................................88 3 Metal-Anion Pairing at Oxide/Water Interfaces: Theoretical and Experimental Investigations from the Nanoscale to the Macroscale .................................................................................................90