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Planck intermediate results: XXXV. Probing the role of the magnetic field in the formation of structure in molecular clouds

Within ten nearby (d < 450 pc) Gould belt molecular clouds we evaluate in this paper statistically the relative orientation between the magnetic field projected on the plane of sky, inferred from the polarized thermal emission of Galactic dust observed by Planck at 353 GHz, and the gas column density structures, quantified by the gradient of the column density, N H . The selected regions, covering several degrees in size, are analysed at an effective angular resolution of 10' FWHM, thus sampling physical scales from 0.4 to 40 pc in the nearest cloud. The column densities in the selected regions range from N H ≈ 10 21 to10 23 cm -2 , and hence they correspond to the bulk of the molecular clouds. The relative orientation is evaluated pixel by pixel and analysed in bins of column density using the novel statistical tool called “histogram of relative orientations”. Throughout this study, we assume that the polarized emission observed by Planck at 353 GHz is representative of the projected morphology of the magnetic field in each region, i.e., we assume a constant dust grain alignment efficiency, independent of the local environment. Within most clouds we find that the relative orientation changes progressively with increasing N H , from mostly parallel or having no preferred orientation to mostly perpendicular. In simulations of magnetohydrodynamic turbulence in molecular clouds this trend in relative orientation is a signature of Alfvénic or sub-Alfvénic turbulence, implying that the magnetic field is significant for the gas dynamics at the scales probed by Planck. Finally, we compare the deduced magnetic field strength with estimates we obtain from other methods and discuss the implications of the Planck observations for the general picture of molecular cloud formation and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

Ionic Liquids for Direct Air Capture of CO 2 using Electric‐Field‐Mediated Moisture Gradient Process (Final Technical Report)

The final report provides executive summary, a list of publications, and information on training graduate students and postdoctoral researchers. We carried out computational and experimental research on understanding molecular-level mechanism of how CO 2 is absorbed in a solution containing ethylene glycol as the solvent and KOH as the salt in the presence of ionic liquids and under the influence of electric field. In doing so, we developed an automated high-throughput method which allowed us to measure the solubility of CO 2 in a large number of ionic liquids, considerably speeding up the CO 2 solubility measurement. We also demonstrated how varying the concentration of ionic liquids in ethylene glycol can result in a maximum in ionic conductivity. Reaction of CO 2 and subsequent release results in a 50% reduction when the process is operated at an ionic liquid-ethylene glycol concentration yielding maximum ionic conductivity amongst all the ionic liquid-ethylene glycol combinations studied as a part of this research. We utilized machine learning models to identify unique ionic liquid-solvent combinations with ionic conductivity much higher than that measured for ionic liquid-ethylene glycol combinations. We demonstrated that the rate of CO 2 reaction with KOH in ethylene glycol can be optimized with the type of ionic liquid and its concentration. Overall, the research led to publication of 10 peer-reviewed research articles and several presentations at national conferences. We are also in the process of developing additional manuscripts based on the research carried out as a part of this project. Two graduate students and two postdoctoral researchers were supported on the funding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of an Innovative Algorithm for Aerodynamics-Structure Interaction Using Lattice Boltzmann Method

The lattice Boltzmann equation (LBE) is a kinetic formulation which offers an alternative computational method capable of solving fluid dynamics for various systems. Major advantages of the method are owing to the fact that the solution for the particle distribution functions is explicit, easy to implement, and the algorithm is natural to parallelize. In this final report, we summarize the works accomplished in the past three years. Since most works have been published, the technical details can be found in the literature. Brief summary will be provided in this report. In this project, a second-order accurate treatment of boundary condition in the LBE method is developed for a curved boundary and tested successfully in various 2-D and 3-D configurations. To evaluate the aerodynamic force on a body in the context of LBE method, several force evaluation schemes have been investigated. A simple momentum exchange method is shown to give reliable and accurate values for the force on a body in both 2-D and 3-D cases. Various 3-D LBE models have been assessed in terms of efficiency, accuracy, and robustness. In general, accurate 3-D results can be obtained using LBE methods. The 3-D 19-bit model is found to be the best one among the 15-bit, 19-bit, and 27-bit LBE models. To achieve desired grid resolution and to accommodate the far field boundary conditions in aerodynamics computations, a multi-block LBE method is developed by dividing the flow field into various blocks each having constant lattice spacing. Substantial contribution to the LBE method is also made through the development of a new, generalized lattice Boltzmann equation constructed in the moment space in order to improve the computational stability, detailed theoretical analysis on the stability, dispersion, and dissipation characteristics of the LBE method, and computational studies of high Reynolds number flows with singular gradients. Finally, a finite difference-based lattice Boltzmann method is developed for inviscid compressible flows.

Mei, Ren-Wei↗

Intra-canopy leaf trait variation facilitates high LAI and compensatory growth in a clonal woody encroaching shrub in the tallgrass prairie

This data package contains the data for Tooley et al. (2022) Intra-canopy leaf trait variation facilitates high leaf area index and compensatory growth in a clonal woody encroaching shrub. The purpose of this project was to evaluate the leaf ecophysiological traits of Cornus drummondii C.A. Mey to better understand how C. drummondii maximizes photosynthetic rates across large gradients of light availability in its short, dense canopies. We also evaluate how C. drummondii modifies its allocation of leaf traits in response to grassland disturbance. High LAI canopies and a compensatory growth response to disturbance are two key factors contributing to the success of C. drummondii and other woody species responsible for the encroachment of grasslands.The data package contains ecophysiological measurements, including leaf morphological, physiological, and chemical traits; photosynthetic measurements, leaf carbon and nitrogen stable isotopes, leaf area index, and photosynthetically active radiation. All measurements were taken vertically across canopies of the clonal woody-encroaching shrub Cornus drummondii under browsed, grazed, and control (unbrowsed and ungrazed) conditions.Files:SeasonalMeasurements_Archive.csv - Data for all seasonal measurements used in the study.LeafPhotoSeasonalRaw_Archive.zip - zip file containing raw data from an li-6400 for each sampling period in the study.LAI_Archive.xlsx - Data for LAI Measurements.ACiandLightCurveResults_Archive.xlsx - Contains parameters extracted from A-ci and Light Response curves along with the morphological and chemical traits for each leaf.ACiRaw Archive.xlsx - Raw data from Li-6400 for A-ci response curvesLightCurves_Raw.zip - zip file containing raw data for Li-6400 light response curves. Excel file format: "IslandID"-"Depth"-lc.xlsx (or .csv)DataCollectionMethods.docx - file containing the methods of data collection, processing, and QA/QC for all data files. File also contains a list of excel file headers, abbreviations, and their units.

54 ENVIRONMENTAL SCIENCES↗

Reduced order models for Lagrangian hydrodynamics

It is reported, as a mathematical model of high-speed flow and shock wave propagation in a complex multimaterial setting, Lagrangian hydrodynamics is characterized by moving meshes, advection-dominated solutions, and moving shock fronts with sharp gradients. These challenges hinder the existing projection-based model reduction schemes from being practical. We develop several variations of projection-based reduced order model techniques for Lagrangian hydrodynamics by introducing three different reduced bases for position, velocity, and energy fields. A time-windowing approach is also developed to address the challenge imposed by the advection-dominated solutions. Lagrangian hydrodynamics is formulated as a nonlinear problem, which requires a proper hyper-reduction technique. Therefore, we apply the over-sampling DEIM and SNS approaches to reduce the complexity due to the nonlinear terms. Finally, we also present both a posteriori and a priori error bounds associated with our reduced order model. We compare the performance of the spatial and time-windowing reduced order modeling approaches in terms of accuracy and speed-up with respect to the corresponding full order model for several numerical examples, namely Sedov blast, Gresho vortices, Taylor-Green vortices, and triple-point problems.

97 MATHEMATICS AND COMPUTING↗

Microscopic subsurface characterization of layered magnetic materials using magnetic resonance force microscopy

This project resulted in the following accomplishments: 1) The invention of scanned probe ferromagnetic resonance microscopy. Upon implementation and refinement this approach was used to measure static and dynamic magnetic resonance properties of ferromagnets with an unprecedented combination of spectral and spatial resolution. 2) Demonstration and study of spin pumping in a pristine ferromagnet across a boundary defined entirely by a magnetic field gradient, and so free of materials discontinuities. 3) First demonstrated highly efficient dynamic spin injection from Y 3 Fe 5 O 12 (YIG) into NiO, an antiferromagnetic (AF) insulator and robust spin propagation in AF NiO over distances up to 100-nm thickness; both spin injection and spin transport are mediated by the AF spin correlations. 4) Demonstration of exceptionally high efficiency conversion of spin current to charge current achieved in spin pumping from the dynamic magnetization of a ferromagnetic insulator into a variety of adjacent metal films. 5) Seminal study of the nature of spin-orbit coupling in d-electron metals that revealed the dominant sensitivity of the d-orbital moment to the d-electron count and revealing the important roles of both d-electron configuration and atomic number in the physics of the spin Hall effect. 6) Demonstration of observation of FMR by means of optically-detected NV diamond relaxometry that provided a highly sensitive, spatially resolved FMR detection method and revealed spin pumping across 100-nm length scales by means of dipolar coupling. 7) Using magnetic field localization, developed for FMR imaging, demonstrated a novel approach to discretizing spin wave modes to improve the characteristics of auto-oscillators driven by pure spin currents produced by the spin Hall effect. 8) We demonstrated large spin pumping signals from propagating high wavevector spinwaves in thin film YIG find that the spin pumping efficiency was insensitive to wavevector thus emphasizing the promise of thin YIG films for spinwave-based spintronics by allowing for predictable down-scaling of device dimensions and enabling a broad range of operational frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SU-C-207A-01: A Novel Maximum Likelihood Method for High-Resolution Proton Radiography/proton CT

Purpose: Multiple Coulomb scattering is the largest contributor to blurring in proton imaging. Here we tested a maximum likelihood least squares estimator (MLLSE) to improve the spatial resolution of proton radiography (pRad) and proton computed tomography (pCT). Methods: The object is discretized into voxels and the average relative stopping power through voxel columns defined from the source to the detector pixels is optimized such that it maximizes the likelihood of the proton energy loss. The length spent by individual protons in each column is calculated through an optimized cubic spline estimate. pRad images were first produced using Geant4 simulations. An anthropomorphic head phantom and the Catphan line-pair module for 3-D spatial resolution were studied and resulting images were analyzed. Both parallel and conical beam have been investigated for simulated pRad acquisition. Then, experimental data of a pediatric head phantom (CIRS) were acquired using a recently completed experimental pCT scanner. Specific filters were applied on proton angle and energy loss data to remove proton histories that underwent nuclear interactions. The MTF10% (lp/mm) was used to evaluate and compare spatial resolution. Results: Numerical simulations showed improvement in the pRad spatial resolution for the parallel (2.75 to 6.71 lp/cm) and conical beam (3.08 to 5.83 lp/cm) reconstructed with the MLLSE compared to averaging detector pixel signals. For full tomographic reconstruction, the improved pRad were used as input into a simultaneous algebraic reconstruction algorithm. The Catphan pCT reconstruction based on the MLLSE-enhanced projection showed spatial resolution improvement for the parallel (2.83 to 5.86 lp/cm) and conical beam (3.03 to 5.15 lp/cm). The anthropomorphic head pCT displayed important contrast gains in high-gradient regions. Experimental results also demonstrated significant improvement in spatial resolution of the pediatric head radiography. Conclusion: The proposed MLLSE shows promising potential to increase the spatial resolution (up to 244%) in proton imaging.

60 APPLIED LIFE SCIENCES↗

Probabilistic estimation of depth-resolved profiles of soil thermal diffusivity from temperature time series: Supporting Data

This dataset consists of soil temperature time series that were used to estimate soil thermal diffusivity and its uncertainty trough the probabilistic modelling approach developed and presented in the article named "Probabilistic estimation of depth-resolved profiles of soil thermal diffusivity from temperature time series" and published in Earth Surface Dynamics. There are two compressed (.zip) files that contains synthetic (Synthetic_soiltemp_Teller.zip) and field (Field_soiltemp_Teller.zip) data. There is one MATLAB file that requires MATLAB to execute but any text editor can open it. The Synthetic_soiltemp_Teller.zip file includes 5 comma-delimited data files (.csv) each of which contains soil temperature time series generated through forward modeling (i.e., heat-conduction process in a heterogeneous medium using an explicit finite difference method) to mimic various types of temperature gradients, trend and fluctuations. These synthetic soil temperatures were used to investigate the impact of different environmental conditions on the uncertainty of thermal diffusivity estimates. The Field_soiltemp_Teller.zip file contains 28 comma-delimited data files (.csv) out of which (a) 27 files includes soil temperature time series recorded from 27 temperature probes located in a site along Teller Road about 40 km northwest of Nome, Alaska (64.72°N, 165.94°W), (b) one includes the name and coordinates of the 27 probes. These field soil temperatures were used to infer soil thermal diffusivity at numerous locations and depths in a discontinuous permafrost environment, and to evaluate the links between the estimated soil thermal diffusivity values and soil physical properties. The comma-delimited data files (.csv) of the synthetic and field soil temperature time series includes date and time (UTC) in the first column and soil temperature from 5 cm below the ground surface to 1.05 m depth (with 5 or 10 cm spacing between sensors) in the other columns. The measurements were acquired every 15 minutes. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

The Determination of Pseudoscalar Meson Photoproduction Amplitudes from Complete Experiments

A new generation of complete experiments is currently underway with the goal of performing a high precision extraction of pseudoscalar meson photo-production amplitudes. Here we review the most general analytic form of the cross section, dependent upon the three polarization vectors of the beam, target and recoil baryon, including all single, double and triple-polarization terms involving 16 spin-dependent observables. Analytic expressions that determine the recoil baryon polarization are also presented. Different conventions are in use in the literature and we have used a numerical calculation of cross sections from Chew-Goldberger-Low-Nambu amplitudes with arbitrary spin projections to clarify apparent sign differences. As an illustration of the use of this machinery, we carry out a multipole analysis of the {gamma}p {yields} K{sup +}{Lambda} reaction and examine the impact of recently published polarization measurements. In fitting multipoles, we use a combined Monte Carlo sampling of the amplitude space, with gradient minimization, and find a shallow {chi}{sup 2} valley pitted with a very large number of local minima, despite the inclusion of recent data on 8 different observables. We conclude that, while a mathematical solution to the problem of determining an amplitude free of ambiguities may require 8 observables, as has been pointed out in the literature, experiments with realistically achievable uncertainties will require a significantly larger number.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Wildlife Densities and Habitat Use Across Temporal and Spatial Scales on the Mid-Atlantic Outer Continental Shelf. Final Report to the Department of Energy EERE Wind & Water Power Technologies Office

The Mid-Atlantic Baseline Studies Project helped address environmental barriers to offshore wind energy development in the mid-Atlantic region by providing regulators, developers, and other stakeholders with comprehensive baseline ecological data and analyses. Project funders and collaborators from a range of academic institutions, non-governmental organizations, federal agencies, foundations, and private companies came together to study bird, sea turtle, and marine mammal distributions, densities, and movements on the mid-Atlantic Outer Continental Shelf between 2012 and 2014. Specific project activities and goals included the following: (1) Conduct standardized surveys to quantify bird, sea turtle, and marine mammal densities seasonally and annually throughout the study region and identify important habitat use or aggregation areas. (2) Develop statistical models to help understand the drivers of wildlife distribution and abundance patterns. (3) Use individual tracking data for several focal bird species to provide information on population connectivity and individual movements that is complementary to survey data. (4) Identify species that are likely to be exposed to offshore wind energy development activities in the mid-Atlantic study area. (5) Develop U.S.-based technological resources and assessment methods for future monitoring efforts, including a comparison of high resolution digital video aerial surveys to boat-based surveys. (6) Help meet data needs associated with National Environmental Policy Act (NEPA), Marine Mammal Protection Act, and Endangered Species Act requirements, by contributing several years of data and analysis towards future Environmental Impact Statements. This report consists of six parts: Project overview (executive summary and Chapters 1-2); Examining wildlife distributions and relative abundance from a digital video aerial survey platform (Chapters 3-6); Examining wildlife distributions and abundance using boat-based surveys (Chapters 7-12); Integrating data across survey platforms (Chapters 13-19); Individual movements and habitat use for focal bird species (Chapters 20-25); and Nocturnal avian migration monitoring (Chapters 26-27). Boat-based and digital video aerial surveys each had specific advantages and disadvantages, but were largely complementary (Chapters 1, 5, 13-14). Digital aerial surveys were particularly useful for covering offshore areas at broad scales, where general distributions of taxonomic groups were a priority; boat surveys could provide more detailed data on species identities and behaviors, but were more limited in geographic scope due to their slower survey pace. The mid-Atlantic study area was important for wintering and breeding taxa, and its location also made it a key migratory corridor. There was considerable variation in species composition and spatial patterns by season, largely driven by dynamic environmental conditions (Chapters 12, 15, and 20-22). Habitat gradients in nearshore waters, however, were reliable influences on productivity and patterns of species distributions and abundance. Areas within about 30-40 km of the coast offshore of the mouths of Chesapeake and Delaware Bays, as well as to the south of Delaware Bay along the coast, were consistent hotspots of abundance and species diversity, regardless of survey methodology or analytical approach (Chapters 2, 12, 17). Inter-annual variation was substantial, and the importance of certain environmental variables in predicting animal distributions indicates that these species may well respond to future environmental shifts brought about by anthropogenic effects and climatic change. This study is an important first step, however, towards understanding how bird, marine mammal, and sea turtle populations in the mid-Atlantic may be exposed to offshore wind energy development and other anthropogenic activities. The results of this study provide insight to help address environmental permitting requirements for current and future offshore development projects, and serve as a starting point for more site-specific studies, risk analyses, and evaluation of potential measures to avoid and minimize those risks.

17 WIND ENERGY↗

WE-D-9A-02: Automated Landmark-Guided CT to Cone-Beam CT Deformable Image Registration

Purpose: The anatomical changes that occur between the simulation CT and daily cone-beam CT (CBCT) are investigated using an automated landmark-guided deformable image registration (LDIR) algorithm with simultaneous intensity correction. LDIR was designed to be accurate in the presence of tissue intensity mismatch and heavy noise contamination. Method: An auto-landmark generation algorithm was used in conjunction with a local small volume (LSV) gradient matching search engine to map corresponding landmarks between the CBCT and planning CT. The LSVs offsets were used to perform an initial deformation, generate landmarks, and correct local intensity mismatch. The landmarks act as stabilizing controlpoints in the Demons objective function. The accuracy of the LDIR algorithm was evaluated on one synthetic case with ground truth and data of ten head and neck cancer patients. The deformation vector field (DVF) accuracy was accessed using a synthetic case. The Root mean square error of the 3D canny edge (RMSECE), mutual information (MI), and feature similarity index metric (FSIM) were used to access the accuracy of LDIR on the patient data. The quality of the corresponding deformed contours was verified by an attending physician. Results: The resulting 90 percentile DVF error for the synthetic case was within 5.63mm for the original demons algorithm, 2.84mm for intensity correction alone, 2.45mm using controlpoints without intensity correction, and 1.48 mm for the LDIR algorithm. For the five patients the mean RMSECE of the original CT, Demons deformed CT, intensity corrected Demons CT, control-point stabilized deformed CT, and LDIR CT was 0.24, 0.26, 0.20, 0.20, and 0.16 respectively. Conclusion: LDIR is accurate in the presence of multimodal intensity mismatch and CBCT noise contamination. Since LDIR is GPU based it can be implemented with minimal additional strain on clinical resources. This project has been supported by a CPRIT individual investigator award RP11032.

60 APPLIED LIFE SCIENCES↗

Sub-cloud moist entropy curvature as a predictor for changes in the seasonal cycle of tropical precipitation

Convective Quasi-Equilibrium (CQE) may be a useful framework for understanding the precipitation minus evaporation (P-E) response to CO2-induced warming. To explore this proposition, a suite of aquaplanet simulations with a slab ocean from TRACMIP (the Tropical Rain belts with an Annual cycle and a Continent Model Intercomparison Project) is analyzed. A linear relationship between P-E and the curvature of sub-cloud moist entropy, a marker for the spatial distribution of sub-cloud moist energy and onset of a tropical direct overturning circulation under CQE conditions, is shown to exist across many of the TRACMIP simulations. Furthermore, this linear relationship is a skillful predictor of changes in P-E in response to CO2-induced warming. The curvature metric also shows improvement in predicting P-E changes compared to the simpler method of relating P-E directly to the sub-cloud moist entropy field or a simple ‘wet-get-wetter’ type null hypothesis, especially on seasonal and shorter timescales. Using fixed relative humidity in the curvature metric and sub-cloud moist entropy degrades their ability to predict P-E changes, implying that both temperature and relative humidity changes in the boundary layer are important for characterizing future precipitation changes. To understand why the curvature metric is a skillful predictor of hydrological changes, a moist static energy (MSE) budget analysis is performed, which shows that MSE divergence on sub-daily timescales is well parameterized as a downgradient diffusive process. Additionally, this transient MSE divergence has a similar structure to the curvature term. Assuming that the transient MSE divergence is related to convective activity, these findings suggest that the theoretical underpinning of the linear relationship between the curvature term and P-E resides in cloud processes that both remove spatial gradients of sub-cloud moist entropy and generate precipitation at sub-seasonal and shorter timescales.

aquaplanet simulations↗

Hawai‘i Play Fairway (Final Report)

Most of Hawai'i's geothermal resources are blind—their manifestations, such as hot springs and steam vents, do not appear on the ground surface because the heated water flows far below. With the exception of $K\bar{i}lauea East Rift Zone$, in most areas of Hawai'i, high lateral permeability in the first kilometer below ground surface prevents surface thermal features from developing. As a methodology for discovering these blind resources, Play Fairway Analysis (PFA) involves finding potential locations of blind hydrothermal systems and describing potential geothermal sources in rift-zone settings. Using the PFA to find Hawai'i's geothermal resources, the University of Hawai'i (UH) conducted the Hawai‘i Play Fairway Project, Hawai'i's first statewide geothermal resource assessment since 1985. Sponsored by the U.S. Department of Energy, the Hawai'i Play Fairway Project provided an updated resource assessment, a roadmap for additional exploration activities, and the identification of areas for further exploration. Benefitting from UH's core competency in earth sciences and experienced geothermal researchers, the project comprised three phases. During the first phase, the team identified, compiled, and ranked existing geologic, groundwater, and geophysical datasets relevant to subsurface heat, fluid and permeability. Using a Bayesian statistical approach, the team developed a statistical methodology to integrate these data into a resource probability map. The team evaluated the confidence in the probability value and considered development viability of areas with geothermal resources. With these analyses, the team identified 10 locations in the Hawaiian Islands for exploration activities. For the second phase, the team collected new groundwater data in 10 locations across the state and new geophysical data on $L\bar{a}na‘i, Maui$, and central Hawai'i Island and modeled topographically induced stress to better characterize subsurface permeability. Analyzing the subsurface stresses, the team evaluated the potential for fracture-induced permeability. The team inverted the MT and gravity data to produce 3D models of resistivity and density, respectively, on $L\bar{a}na‘i$, across $Haleakal\bar{a}'s$ SW rift (Maui), and surrounding Mauna Kea (Hawai‘i Island). The team developed and applied a new method for incorporating depth information about resistivity, density, and potential for fracture-induced permeability into the statistical method for computing resource probability in these three focus areas. The team incorporated the new groundwater results with the new geophysical results and the calculations of potential for fracture-induced permeability to produce updated maps of resource probability and confidence. Through combining data from the first and second phases, the team determined locations for further exploration during the third phase. For MT and gravity surveys, the team recommended $Kaua'i's$ $L\bar{i}hu'e$ $Basin$, the east rift of $Maui's$ $Haleakal\bar{a}$ volcano, and the southwest rift of Hawai'i Island's Mauna Loa volcano. The MT and gravity surveys aimed to enable improved confidence in the resource potential in these locations. For drilling deep groundwater well(s), the team recommended Southeast Mauna Kea and $L\bar{a}na's$ $P\bar{a}l\bar{a}wai$ $Basin$. During the third phase, further exploration involved drilling a groundwater well in $L\bar{a}na's$ $P\bar{a}l\bar{a}wai$ $Basin$ and performing more geophysical surveys. We deepened an existing water well proximal to our target area on $L\bar{a}na'i$ due to funding constraints that precluded us from spudding a new well that would exceed 1km depth. Drilling was preceded by a number of substantial elements including: writing an Environmental Assessment and the subsequent legal process, performance of deviation logging, lowering a camera down the well, coordinating site preparation with $P\bar{u}lama$ $L\bar{a}na'i$, shipping the UH-owned rig interisland, procuring supplies, and leading 3 community meetings on $L\bar{a}na'i$. Drilling occurred 24/7 the entire month of June 2019 over which time $L\bar{a}na'i$ $Well$ 10 was deepened from 427 m to 1057 m, with continuous core collected. We measured a roughly linear temperature gradient averaging 42°C/km and a maximum bottom hole temperature of 66°C. This gradient is more than twice the background for Hawai'i and within a range of gradients measured in this depth range for some exploration wells within KERZ. We consider these results encouraging for $L\bar{a}na'i's$ resource potential and recommend following with a slim hole within $L\bar{a}na'i's$ caldera (our target zone) to ~ 2 km. Further, the positive implications such results have for the island of O‘ahu are substantial - the shield stage of O'ahu's volcanoes ended 1-2 My earlier. However, O'ahu uses more electricity than the rest of the islands combined, and the utility recently called for 500-700MW of firm, dispatchable renewable electricity on O'ahu by 2033. In Phase 3, we also collected limited new encouraging groundwater data, and updated our thoughts on the probabilities of fluid and permeability at resource depths (Pr F = 1; Pr P = mostly unconstrained). Ultimately, we advocate for using our final probability of heat, and confidence in this probability, to drive the next phase of exploration. We contend further development of geothermal in Hawai‘i will enable the state to achieve its 100% renewable policy objective and Hawai'i to transition off of fossil fuels through geothermal discovery and development. The project not only produced a large amount of data and expanded the existing knowledge of Hawai'i's geothermal resources, but also produced publications, theses, presentations, core photos, datasets, media reports, television interviews, community events, and a blog. Students and new professionals benefitted from the project's hands-on research experiences and educational opportunities and earned awards and recognition.

15 GEOTHERMAL ENERGY↗

Impact of Thermoplastic Composites: Testing and Modeling

Thermoplastic Composites (TPCs) are being increasingly considered for aerospace applications given their faster manufacturing cycles and lower cost. The NASA High-Rate Composite Aircraft Manufacturing (HiCAM) project aims to evaluate and mature thermoplastic manufacturing technologies to achieve a 4X – 6X increase in the production rate of Next Generation Single Aisle (NGSA) commercial aircraft. Within the purview of the NASA HiCAM project, this work investigates the response of thermoplastic composites under High Energy Dynamic Impact (HEDI) conditions. HEDI tests were conducted on panels fabricated with a carbon fiber reinforced low melt semi-crystalline resin TC1225 LMPAEK T700G (T700/LMPAEK) material system. A blunt metal projectile was chosen as the impactor which impacted the T700/LMPAEK panels over a range of impact velocities imparted by a gas gun test setup. As expected, lower velocity impacts caused the projectile to rebound, whereas higher velocity impacts resulted in the projectile penetrating the test panels. For the test cases in which the projectile rebounded, the predominant damage modes recorded with Ultrasonic (UT) scans included interlaminar delaminations which exhibited a “rotating fan” like structure when viewed in the through-thickness direction. Additionally, the dynamic deflection of the center point of the back face of the test panels and the velocity of the projectile was also measured during the test. Finite element models were developed to model a test case in which the projectile rebounded. These models were developed using LS-DYNA® wherein the primary objective was to evaluate the ability of the material model MAT299 to capture the dynamic response and damage modes in the T700/LMPAEK test panels. MAT299 is a Deformation Gradient Decomposition (DGD) based Continuum Damage Mechanics (CDM) material model. The interlaminar delaminations were modeled using the cohesive contact formulation available within LS-DYNA, wherein the mixed-mode fracture is captured via the Benzegaggh-Kenane (B-K) mode-dependent fracture energy interpolation law. The above-mentioned modeling methods have mostly been applied to thermoset composites and adapting them to TPCs involves addressing challenges associated with appropriately representing material behavior. Therefore, the proposed paper would discuss the systematic approach taken to adapt thermoset composites modeling practices for applications to TPCs, while appropriately addressing material behavior. The proposed paper would show that the predicted back face center point deflection correlated reasonably well with experimental data and the peak deflection was predicted to be within 5% of the experimental measurements. The projectile rebound velocity, while predicted to be higher than the experimental measurement, was within reasonable bounds. Additionally, it will be shown that the predicted delamination shapes were in reasonable agreement with experimental data.

Composite Materials↗

Impact of CO 2 on the Evolution of Microbial Communities Exposed to Carbon Storage Conditions, Enhanced Oil Recovery, and CO 2 Leakage

Geologic carbon storage (GCS) is a crucial part of a proposed mitigation strategy to reduce the anthropogenic carbon dioxide (CO 2 ) emissions to the atmosphere. During this process, CO 2 is injected as super critical carbon dioxide (SC-CO 2 ) in confined deep subsurface storage units, such as saline aquifers and depleted oil reservoirs. The deposition of vast amounts of CO 2 in subsurface geologic formations could unintentionally lead to CO 2 leakage into overlying freshwater aquifers. Introduction of CO 2 into these subsurface environments will greatly increase the CO 2 concentration and will create CO 2 concentration gradients that drive changes in the microbial communities present. While it is expected that altered microbial communities will impact the biogeochemistry of the subsurface, there is no information available on how CO 2 gradients will impact these communities. The overarching goal of this project is to understand how CO 2 exposure will impact subsurface microbial communities at temperatures and pressures that are relevant to GCS and CO 2 leakage scenarios. To meet this goal, unfiltered, aqueous samples from a deep saline aquifer, a depleted oil reservoir, and a fresh water aquifer were exposed to varied concentrations of CO 2 at reservoir pressure and temperature. The microbial ecology of the samples was examined using molecular, DNA-based techniques. The results from these studies were also compared across the sites to determine any existing trends. Results reveal that increasing CO 2 leads to decreased DNA concentrations regardless of the site, suggesting that microbial processes will be significantly hindered or absent nearest the CO 2 injection/leakage plume where CO 2 concentrations are highest. At CO 2 exposures expected downgradient from the CO 2 plume, selected microorganisms emerged as dominant in the CO 2 exposed conditions. Results suggest that the altered microbial community was site specific and highly dependent on pH. The site-dependent results suggest a limited ability to predict the emerging dominant species for other CO 2 -exposed environments. This study improves the understanding of how a subsurface microbial community may respond to conditions expected from GCS and CO 2 leakage. This is the first step for understanding how a CO 2 -altered microbial community may impact injectivity, permanence of stored CO 2 , and subsurface water quality. Future work with microbial communities from new subsurface sites would increase the current understanding of this project. Additionally, incorporation of metagenomic methods would increase understanding of potential microbial processes that may be prevalent in CO 2 exposed environments.

54 ENVIRONMENTAL SCIENCES↗

Impact of CO 2 on the Evolution of Microbial Communities Exposed to Carbon Storage Conditions, Enhanced Oil Recovery, and CO 2 Leakage

Geologic carbon storage (GCS) is a crucial part of a proposed mitigation strategy to reduce the anthropogenic carbon dioxide (CO 2 ) emissions to the atmosphere. During this process, CO 2 is injected as super critical carbon dioxide (SC-CO 2 ) in confined deep subsurface storage units, such as saline aquifers and depleted oil reservoirs. The deposition of vast amounts of CO 2 in subsurface geologic formations could unintentionally lead to CO 2 leakage into overlying freshwater aquifers. Introduction of CO 2 into these subsurface environments will greatly increase the CO 2 2 concentration and will create CO 2 concentration gradients that drive changes in the microbial communities present. While it is expected that altered microbial communities will impact the biogeochemistry of the subsurface, there is no information available on how CO 2 gradients will impact these communities. The overarching goal of this project is to understand how CO 2 exposure will impact subsurface microbial communities at temperatures and pressures that are relevant to GCS and CO 2 leakage scenarios. To meet this goal, unfiltered, aqueous samples from a deep saline aquifer, a depleted oil reservoir, and a fresh water aquifer were exposed to varied concentrations of CO 2 at reservoir pressure and temperature. The microbial ecology of the samples was examined using molecular, DNA-based techniques. The results from these studies were also compared across the sites to determine any existing trends. Results reveal that increasing CO 2 leads to decreased DNA concentrations regardless of the site, suggesting that microbial processes will be significantly hindered or absent nearest the CO 2 injection/leakage plume where CO 2 concentrations are highest. At CO 2 exposures expected downgradient from the CO 2 plume, selected microorganisms emerged as dominant in the CO 2 exposed conditions. Results suggest that the altered microbial community was site specific and highly dependent on pH. The site-dependent results suggest a limited ability to predict the emerging dominant species for other CO 2 exposed environments. This study improves the understanding of how a subsurface microbial community may respond to conditions expected from GCS and CO 2 leakage. This is the first step for understanding how a CO 2 -altered microbial community may impact injectivity, permanence of stored CO 2 , and subsurface water quality. Future work with microbial communities from new subsurface sites would increase the current understanding of this project. Additionally, incorporation of metagenomic methods would increase understanding of potential microbial processes that may be prevalent in CO 2 exposed environments.

54 ENVIRONMENTAL SCIENCES↗

Collaborative Research: Natural Organic Matter and Microbial Controls on Mobilization/Immobilization of I and Pu in Soils and Waters Affected by Radionuclide Releases in USA and Japan

In this project, the relationship between natural organic matter (NOM) and two radioactive elements that are relevant to nuclear waste disposal were studied: Plutonium (Pu) and Iodine. The human and environmental risks associated with Pu stem mainly from the very long half-lives of several of its isotopes ( 238 Pu, 88 yr; 239 Pu, 24,100 yr; 240 Pu, 6560 yr) and its radiotoxicity. Understanding Pu biogeochemical behavior in both near-field (>10-11M) and far-field scales (<10-11M) is imperative to the development of approaches for reprocessing Pu, remediation of Pu contamination and accurate assessment of risks posed by disposal practices for Pu-bearing wastes. The environmental mobility of Pu can be affected by redox potential, pH, adsorption, precipitation, complexation, colloid formation, and microbial activity, of which the first characteristic has the most profound influence. Numerous studies have shown high affinity of Pu towards NOM, as well as to mineral phases. NOM is ubiquitous in the environment, e.g., both fulvic and humic acids are able to reduce Pu(V,VI) to Pu(IV) and the redox potential of NOM is positively related to the abundance of phenolic/acidic OH groups. NOM can either facilitate or limit actinide migration, depending on specific biogeochemical conditions including pH, mineral and organic matter characteristics, etc. The other radionuclide of interest is radioiodine ( 129 I). 129I is a major by-product of nuclear fission and of serious concern to the Department of Energy (DOE) as it is among the top risk drivers at existing and potential radiowaste-contaminated sites. The risk of 129 I stems largely from its high bioconcentration factor (90% of the body’s iodine is accumulated in the thyroid), a high inventory at source terms, a very long-half life (16M years), and rapid mobility in the subsurface environment. As a consequence, 129 I has the lowest drinking water standard (1 pCi/L) among all radionuclides in the Federal Register. With a novel and sensitive gas chromatography-mass spectrometry (GC-MS) method developed in our lab, it is possible to quickly and simultaneously determine the distribution of 129 I and stable 127 I forms in environments, as low as 2 pCi/L for 129 I. This method was subsequently validated using accelerator mass spectroscopy, AMS. IO 3 - and organo-I were determined as major species in the groundwater of SRS and the Hanford Site, contrary to thermodynamic predictions that I- should be the dominant species at these sites. Mobility of 129 I was also demonstrated to depend greatly on the I species and its concentration, sediment pH, and redox state, with times to achieve equilibrium taking up to 12 weeks. Along the groundwater pathway in the F-Area of SRS, 129 I- supplied from the seepage basins was transformed to 129 IO 3 - and organo- 129 I with increasing iodine sediment sorption, causing the lower total 127 I and 129 I concentrations along the gradient transect of the waste plume. By contrast, groundwater 129 I concentrations in the wetlands (as high as 1617.3 pCi/L) were greatly elevated with respect to the source term (159.3 pCi/L). While the NOM promoted the uptake of 129 I to the wetland sediment, it also promoted the formation of soluble organic fraction. A small fraction of NOM that is bound to iodine can behave as a mobile organo-I source. Iodide was enzymatically incorporated into NOM, whereas both iodide and iodate were abiotically bound to NOM, under certain conditions. Iodate removal from the mobile aqueous phase can also occur through incorporation into carbonate (e.g., at the Hanford Site, USA). Thus immobilization and re-mobilization of iodine species were influenced by pH, Eh and the presence of NOM and metal oxides, which adds to the complexity of site remediation action. A ground-breaking result was to elucidate the products (i.e. organo-iodine moieties formed via enzymatic and non-enzymatic processes) at the molecular level by nuclear magnetic resonance (NMR) and electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI-FTICRMS). We found that iodine-NOM interactions may be influenced by NOM hydrophobic aliphatic moieties. From the perspective of ESI-FTICRMS, organo-iodine formulas were ascribed to the groups of unsaturated hydrocarbons, lignins and proteins. Iodate is likely abiotically reduced to reactive iodine species by lignin- and tannin-like compounds or carboxylic-rich alicyclic molecules (CRAM). We also investigated microbial mechanisms in iodine incorporation into NOM. We established that soil bacteria isolated from F-Area of SRS did not accumulate significant amounts of I- (0.2-2%). Intracellular uptake of I- decreases with increasing pH when pH ranged from 4 to 6. In contrast, 44 out of 84 strains isolated from the F-Area of SRS can transform I- to IO 3 - and organo-iodine. In some cases, oxidation was facilitated in the presence of H 2 O 2 . Microbes can also excrete organic acids that enhance I- oxidation by lowering the ambient pH and reacting with H 2 O 2 to form peroxy carboxylic acids. At lower pH values (≤5), H 2 O 2 hydrolysis was the driving force for iodide-oxidation; whereas, at pH ≥ 6, spontaneous decomposition of peroxy carboxylic acids, originating from H 2 O 2 and organic acids were the primary cause of iodide oxidation. Lastly, it was determined that microbial processes involved in Mn (II) are capable of directly oxidizing I- via enzymatic catalysis (i.e., multicopper oxidases), or indirectly through the formation of reactive oxygen species (ROS) and/or biogenic manganese oxides. ROS-mediated oxidation of I- was found to predominate at pH >5, whereas the enzymatic and Mn oxide pathways were more active at pH < 5. Together, this project has resulted in 9 publications in high-impact journals, and the training of 1 Ph.D and 4 undergraduate students.

54 ENVIRONMENTAL SCIENCES↗

Step Bunching: Influence of Impurities and Solution Flow

Step bunching results in striations even at relatively early stages of its development and in inclusions of mother liquor at the later stages. Therefore, eliminating step bunching is crucial for high crystal perfection. At least 5 major effects causing and influencing step bunching are known: (1) Basic morphological instability of stepped interfaces. It is caused by concentration gradient in the solution normal to the face and by the redistribution of solute tangentially to the interface which redistribution enhances occasional perturbations in step density due to various types of noise; (2) Aggravation of the above basic instability by solution flowing tangentially to the face in the same directions as the steps or stabilization of equidistant step train if these flows are antiparallel; (3) Enhanced bunching at supersaturation where step velocity v increases with relative supersaturation s much faster than linear. This v(s) dependence is believed to be associated with impurities. The impurities of which adsorption time is comparable with the time needed to deposit one lattice layer may also be responsible for bunching; (4) Very intensive solution flow stabilizes growing interface even at parallel solution and step flows; (5) Macrosteps were observed to nucleate at crystal corners and edges. Numerical simulation, assuming step-step interactions via surface diffusion also show that step bunching may be induced by random step nucleation at the facet edge and by discontinuity in the step density (a ridge) somewhere in the middle of a face. The corresponding bunching patterns produce the ones observed in experiment. The nature of step bunching generated at the corners and edges and by dislocation step sources, as well as the also relative importance and interrelations between mechanisms 1-5 is not clear, both from experimental and theoretical standpoints. Furthermore, several laws controlling the evolution of existing step bunches have been suggested, though unambiguous conclusions are still missing. Addressing these issues is the major goal of the present project. The theory addressing the above problem, experimental methods, several figures which include: (1) the spatial wave numbers at which the system is neutrally stable as a function of growth velocity for linear kinetics and supersaturation for nonlinear kinetics; (2) a schematic of the experiment of lysozyme crystal growing under conditions of natural convection; (3) fluctuations in time, t, of the normal growth rate, R(t), vicinal slope, p(t) and Fourier Spectra of R(t), discussions and conclusions are presented.

Chernov, A. A.↗