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Laboratory Directed Research and Development Annual Report for 2012

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Laboratory Directed Research and Development Annual Report for 2012 DISCLAIMER This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor Battelle Memorial Institute, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any infor- mation, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorse- ment, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORY operated by BATTELLE for the UNITED STATES DEPARTMENT OF ENERGY under Contract DE-AC05-76RL01830 Printed in the United States of America Available to DOE and DOE contractors from the Office of Scientific and Technical Information, P.O. Box 62, Oak Ridge, TN 37831-0062; ph: (865) 576-8401 fax: (865) 576-5728 email: [email protected] Available to the public from the National Technical Information Service, U.S. Department of Commerce, 5285 Port Royal Rd., Springfield, VA 22161 ph: (800) 553-6847 fax: (703) 605-6900 email: [email protected] online ordering: http://www.ntis.gov/ordering.htm This document was printed on recycled paper. PNNL-22324 Laboratory Directored Research and Development Annual Report Fiscal Year 2012 March 2013 Prepared for the U.S. Department of Energy under Contract DE-AC05-76RL01830 Pacific Northwest National Laboratory Richland, Washington 99352 Contents Laboratory Director’s Message . vii Advanced Sensors and Instrumentation Advanced Environmental Sampling Technology for Safeguards and Proliferation Detection . 1 Advanced Surface Mass Spectrometry for Characterization of Explosives. .3 Development of a Low-Cost Reliable Barometric Air Flow Station for Air-Handling Units. .6 Forensic Analysis with Time Stamped Coincidence Sampled Gamma Radiation Spectroscopy. .7 Glider-Based Passive Acoustic Detection System Capability Development . 8 In Situ High-Pressure X-Ray Diffraction Investigation of Caprock Mineral Reactions With Water Solvated in Supercritical CO2 . 9 Low Frequency Electromagnetic Interrogation Techniques for Container Content Signature Detection . 11 Low-Noise, Low-Background Electronics . 13 Neutron Signature Detection Requirements for Identifying Warhead Configurations . 14 Novel Detector Configurations. 15 Optical Upconversion for Passive and Active Millimeter and Terahertz Imaging . 16 Prototype Fast Neutron Detector . 18 Biological Sciences Analysis of Functional Potential from Metagenome Data. 20 Aspergillus niger as a Platform for Exploitation of the Advanced Biofuel Producing Potential of Filamentous Fungi . 21 Automated Thermal Image Processing to Identify and Enumerate Targets of Interest. 23 Characterization of Signaling Networks in Single Cells . 24 Combining Proteomic Technologies to Create a Platform for Spatiotemporal Enzyme Activity Profiling . 25 Community Diversity and Functional Redundancy of Cellulytic Microbial Communities in Soil Aggregates. 27 Correlative High Resolution Imaging and Spectroscopy to Characterize the Structure and Biogeochemical Function of Microbial Biofilms . 28 Development of Functionalized Nanoporous Materials for Bioenergy and Biomedical Applications . .30 Directed Strain Evolution through Riboswitch-Controlled Regulatory Circuit . 31 Enhanced Bioremediation of Uranium Contamination at DOE Sites Via Novel Directed Evolution of Uranium Specific Reductase on Bacteriophage Surface. 32 Higher-Throughput, More Sensitive Stable Isotope Probing . 33 Identification of Functional Proteins Relevant to Bioenergy and Disease Pathology by Multiplexed Activity-Based Protein Profiling . 35 Integrated Nano-Scale Imaging for Investigating Applications and Implications of Nanomaterials . 36 Mapping and Characterization of Organic Matter in Soil Aggregates using Laser-Ablation Sampling . 38 Massively Parallel Sequencing Technology for the Forensic Identification of the “Unknown” Biological Threat Agent(s) Recovered from the Biological Crime Scene . 39 Microbial Processes Accompanying Deep Geologic CO2 Sequestration . 41 Micro-Fluidic Models for Studying Microbial Communities—Integration of Micro-Fluidic Model Experimentation, Multimodal Imaging, and Modeling . 42 Microscale Spectroscopic Analyses of Cellulose Degradation and Uptake by a Microbial Community . 44 Mining the Data from Research on Dogs Exposed to Internally-deposited Radionuclides . .45 Multiscale Simulation of Microbial Carbon Transformation in Soils: Connecting Intra- and Inter-Aggregate Scales. 46 Next Generation Software for Automated Structural Identification of Metabolites. 47 Optofluidics and Microfluidics for Exploring Biofuel Production at the Single Cell and Molecule Levels . 48 Predicting the Response of Complex Biological Systems . 49 Proteomics Measurements of Functional Redundancy and Stability Testing of Cellulose Degrading Anaerobic Microbial Communities Within Engineered Bioreactors . 50 2012 Annual Report ii Laboratory Directed Research & Development Pulmonary Injury from Acute Events Related to Nuclear Energy Production. 52 Statistically Significant Forensic Fingerprinting: Protein Analysis of Biological Agents. 53 Understanding the Processes that Govern Subsurface Microbial Communities. 54 Chemistry Biodegradable Linear Polycarbonates Through Catalytic Polymerizations of CO2 Utilizing Switchable Ionic Liquids . 56 Characterization of Catalyst Materials in the Electron and Atom-Probe Microscopes . 58 Characterization of Energy Storage Systems Using In Situ and Ex Situ Nuclear Magnetic Resonance Spectroscopy . 60 Chemical Imaging Analysis of Environmental Particles . 61 CO2 Separation Scale-Up . 62 Conversion of Biomass to Jet Fuels . 64 Development and Deployment of Reactive Surface Area Measurement Capabilities Using Nuclear Magnetic Resonance Spectroscopy . .65 Development of Bifunctional Electrocatalysts for Rechargeable Lithium-Air Batteries. 66 Development of Inorganic Water Oxidation Electrocatalysts . .67 Development of New Soft Ionization Mass Spectrometry Approaches for Spatial Imaging of Complex Chemical and Biological Systems . 68 Development of Preparative Mass Spectrometry for the Creation of Novel Catalyst Materials. 69 Environmental Chamber Studies of the Interactions of Anthropogenic and Biogenic VOCs . 70 Exploitation of Kinetic Processes in Gas Separations . 72 Fundamentals of Carbonate Formation: Interactions of Carbon Dioxide with Supported Metal Oxide Clusters. 73 In Situ Molecular-Scale Investigations of Reactions between Supercritical CO2 and Minerals Relevant to Geological Carbon Storage. 74 Increased Sensitivity and Improved Quantification of Th and U in Particles by SIMS . 75 Light Source Photocathode Performance and Development . .76 Molecular Structure and Interaction at Aqueous, Non-Aqueous Liquid Interfaces and Catalytic Solid Surfaces . 77 Multiscale Synthetic Studies Targeted Towards the Development of Nanostructured Heterogeneous CO2 Reduction Catalysts . .79 Non-Metal Activation of Hydrogen for Energy Storage in Chemical Bonds . 80 OnSpec Advanced Condition Monitoring and Fundamental Research of Aggregation Precursors in Nuclear Materials Reprocessing . .81 Oxygen Optode for Chemical Imaging in Microfluidic Microbial Models . .82 Probing Composition and Structure of Polarizable Reaction Mixtures Inside the Pores of Supported Metal-oxo Catalysts . 84 Probing Structural Dynamics with High Spatial and Temporal Resolution . 85 Quantitative Imaging of Atomic Scale Chemistry Changes at Interfaces . 86 The Statistical Mechanics of Complex Process in Bulk and Interfacial Environments . 88 Earth and Space Sciences Computational Framework for Diagnostics, Validation and Intercomparison of Numerical Simulators for Geologic Sequestration . 90 Decision Support Research for Integrated Regional Earth System Modeling . 91 Development of Coupled Flow, Thermal and Geomechanical Capability for Carbon Sequestration . 92 Development of Prototype Integrated Earth System and Environmental System Models . 93 Development of Regional-Global Climate Assessment Model. 95 Exploration of Human and Environmental System Interactions due to Renewable Technology Penetration in the Midwest Pilot Region . 96 Integrated Regional Earth System Model (iRESM) Prototype Regional Testbed Specification and Selection . .98 Micromodel Pore-Scale Studies of Caprock-Sealing Efficiency and Trapping Mechanisms Related to CO2 Sequestration .100 Microscale Reconstruction of Biogeochemical Substrates Using Combined X-ray Tomography and Scanning Electron Microscopy . .102 2012 Annual Report iii Laboratory Directed Research & Development Non-destructive Challenge Measurements of Environmental Radiotracers. .103 Numerically Robust Climate Simulation Through Improved Interaction between Model Components . .104 Predicting the Feasibility of Geologic Co-Sequestration of CO2, SOx and NOx Under a Broad Range of Conditions . .105 Quantitative Framework Development to Support Effective Monitoring for Metal and Radionuclide Contamination . .107 Simultaneous 14C and T Dating: A Case Study Using Soil Organic Matter . 108 Tank Residual
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