PNNL-28568 2018 Annual Report Laboratory Directed Research & Development at Pacific Northwest National Laboratory March 2019 Prepared for the U.S. Department of Energy under Contract DE-AC05-76RL01830 Choose an item. PNNL-28568 2018 Annual Report Laboratory Directed Research & Development at Pacific Northwest National Laboratory March 2019 Prepared for the U.S. Department of Energy under Contract DE-AC05-76RL01830 Pacific Northwest National Laboratory Richland, Washington 99354 PNNL-28568 Contents Advanced Sensors and Instrumentation .................................................................................................. 1 A Probe-based Microtiter Plate Assay for Characterization of Protein Binding Partners of Small Molecules / PN17055/2945 .......................................................................................................... 2 An Autonomous Acoustic Receiver for Monitoring Real-time Fish Survival / PN18023/3022................ 4 Development of Translational Assays Prognostic of Poor Disease Outcomes in Deadly Infections / PN18077/3076 ..................................................................................................................... 6 Flow-through Pressurized Magic Angle Spinning (PMAS) Nuclear Magnetic Resonance (NMR) Rotors for Multimodal Analysis / PN18072/3071 ........................................................................ 8 In Situ Battery Degradation Mechanism Study Using Solid-State Nuclear Magnetic Resonance (NMR) Characterization / PN18030/3029 ........................................................................... 9 Ion Manipulation at Atmospheric Pressure / PN17089/2979 ............................................................... 10 Learning Control for Building Systems / PN17025/2915 ...................................................................... 12 Three-dimensional Millimeter-wave Motion Tracking / PN18067/3066 ................................................ 14 Untethered – Coherent Millimeter-wave Sensing Using Drones with Visual Motion Capture / PN17002/2892 ...................................................................................................................................... 15 Utilizing High Resolution Ion Mobility Separations in Multi-omic Analyses of Biologically Important Isomers / PN17047/2937...................................................................................................... 16 Biological Sciences .................................................................................................................................. 18 Advancing Ecosystem Understanding of Carbon Turnover and Storage through Molecular Characterization / PN16073/2850 ........................................................................................................ 19 At the Fringe of a Shifting Carbon Paradigm with Climate Change: Unlocking the Organo- mineral Controls on the Bioavailability of Carbon at the Terrestrial-aquatic Interface / PN16075/2852 ...................................................................................................................................... 21 Deciphering Microbial Communication through Metabolites / PN16019/2796 ..................................... 22 Determining Mechanisms of Microbial Metal Mobilization in Coastal Wetland Environments / PN16106/2883 ...................................................................................................................................... 23 Development of an In Vitro Platform for Inhalation Toxicology / PN18032/3031 ................................. 25 Development of High-throughput Metabolomics Technologies: Application to Studying the Flowering Time in Arabidopsis thaliana / PN17011/2901 .................................................................... 26 Development of Metabolite Sensors for Directed Strain Evolution / PN18018/3017 ........................... 28 Dynamic Multiscale Modeling of Complex Biosystems (DMMCB): A Framework for Multiscale Metabolic Modeling / PN16003/2780 ................................................................................................... 30 Dynamic, Multimodal, Molecular Imaging of Live Biological Systems / PN17004/2894 ...................... 32 Enabling Prescriptive “Treatments” for Precision Soil Microbiomes by Activity-based Profiling / PN18016/3015 ...................................................................................................................... 34 Fungal Solid State Fermentation for Citric Acid and Enzyme Co-products that Derive Value from Agricultural Waste / PN17082/2972 ............................................................................................. 36 Gut-on-a-Chip for Multi-omic Studies of the Gut Microbiome / PN16108/2885 ................................... 37 Metabolic Responses of Eelgrass to Environmental Stressors / PN18021/3020 ................................ 39 Metabolomics of Programmed Cell Death / PN18078/3077 ................................................................ 41 Microbiome-Exposome Interactions / PN15073/2748 .......................................................................... 43 Molecular Mechanisms of Drought Mortality and Survival / PN17094/2984 ........................................ 45 Multiscale Plant Modeling / PN18029/3028 .......................................................................................... 46 Contents ii PNNL-28568 Permafrost Microbiome Responses to Hydrologic Perturbation and Subsequent Alteration to Ecosystem Function / PN16030/2807 .................................................................................................. 47 Probing Complex Microbiomes Using Mass Spectrometry and Sequencing Capabilities to Understand How Microbiomes are Influenced by Their Environment / PN16031/2808 ....................... 49 Retro-fitting Non-traditional Microbes with State-of-the-Art Synthetic Biology Tools: Towards the Next Generation of Engineered Microbial Biosensors / PN17001/2891 ........................................ 50 Single-cell Proteomic Analysis of Developing Chick Vestibular Hair Cells / PN18084/3083 ............... 52 Spatially Resolved Quantitative Gene Expression Analyses Applied to Transitioning Mouse Gut and Soil Microbiomes / PN16110/2887 ......................................................................................... 54 Statistical Integration of Omics Data from Microbiomes / PN15077/2752 ........................................... 56 Using Modified Proteins for Forensic Deconvolution of Xenobiotic Dose Quantitation and Timing / PN16023/2800 ........................................................................................................................ 58 Chemistry ................................................................................................................................................... 60 Chemical Bonding in Uranium Oxides Studied by Uranium-233 (233U) and Uranium (235U) Nuclear Quadrupole Resonance Spectroscopy / PN17029/2919 ........................................................ 61 Development of Integrated Framework for High-accuracy Excited-state Simulations of Dynamical Processes / PN17019/2909 ................................................................................................ 62 Electrochemical Reactor and Process: Oxidation Electrocatalysis for Increasing the Value of Renewable Carbon / PN18086/3085 .................................................................................................... 64 Fundamental Understanding of Nucleation Processes to Assess Solution Stability and Phase Growth and Genesis / PN15085/2760 .................................................................................................. 65 Fundamentals of Electrocatalytic Hydrogen Addition / PN17022/2912................................................ 67 Heterogeneous Catalyst Development for Crotonaldehyde from Acetaldehyde / PN18019/3018 ...................................................................................................................................... 69 Investigation of the Signatures of Additively Manufactured Objects Using Advanced Chemistry and Materials Science Techniques to Identify Counterfeits / PN17036/2926 ..................... 71 Mimicking the Function of the Enzyme Scaffold / PN17061/2951 ....................................................... 73 Multimodal Approach for Rapid, Robust, Reliable, and Economic Environmental Monitoring / PN17051/2941 ...................................................................................................................................... 75 Spectrally Resolved Nanoscale Imaging of Single Molecules, Plasmons, and their Interaction / PN16093/2870 .................................................................................................................. 77 Synthesis of Tunable Electro-catalysts for Biomass Conversion / PN17024/2914 .............................. 79 Theoretical Studies of Metal Complex Degradation Products and Their Associated Signatures in the Plutonium Separations Process / PN17090/2980 ...................................................................... 81 Unveiling the Dynamic Microbial Biofilm and Plant Root Interface Under Extreme Conditions / PN16071/2848 ...................................................................................................................................... 82 Earth and Space Sciences ......................................................................................................................