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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