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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

58 GEOSCIENCES↗
DOE OSTI2022

Multispectral and Thermal Imager Onboard Aerial Platforms Instrument Handbook

The MicaSense Altum imager is an off-the-shelf, synchronized multispectral and thermal camera, combined with a Global Positioning System (GPS) unit and downwelling light sensor (DLS). The Altum takes images of the land surface within its field of view (FOV) across five visible bands and one longwave infrared thermal band. The sensor records the radiance and converts it to digital numbers. Imagery is radiometrically corrected, taking into account the sensor calibration, lens distortions, vignette effects, sun angle, and atmospheric effects (scattering and absorption). The photogrammetry software Agisoft PhotoScan v 1.4 is used to align and stitch the images into a larger composite image using the technique of structure from motion image capture to construct a dense cloud and 3D model of the surface, which is used to produce a digital elevation model of the terrain surveyed and orthomosaic imagery. Land surface leaf area index, albedo, and surface skin temperature are provided for the user. The user can perform raster calculations on the imagery to produce various other vegetative indices, which are used to indicate plant health and land surface characteristics, including Normalized Difference Vegetation Index (NDVI), Green Normalized Difference Vegetation Index (GNDVI), Normalized Difference Water Index (NDWI), surface temperature, and Enhanced_vegetation_index (EVI). This code is provided with the readme file for each data set. The images have a resolution of 20-60 cm/pixel, which are subsampled to 100 cm/pixel.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Controls on Soil Organic Matter Degradation and Subsequent Greenhouse Gas Emissions Across a Permafrost Thaw Gradient in Northern Sweden

Warming-induced permafrost thaw could enhance microbial decomposition of previously stored soil organic matter (SOM) to carbon dioxide (CO 2 ) and methane (CH 4 ), one of the most significant potential feedbacks from terrestrial ecosystems to the atmosphere in a changing climate. The environmental parameters regulating microbe-organic matter interactions and greenhouse gas (GHG) emissions in northern permafrost peatlands are however still largely unknown. The objective of this work is to understand controls on SOM degradation and its impact on porewater GHG concentrations across the Stordalen Mire, a thawing peat plateau in Northern Sweden. Here, we applied high-resolution mass spectrometry to characterize SOM molecular composition in peat soil samples from the active layers of a Sphagnum-dominated bog and rich fen sites in the Mire. Microbe-organic matter interactions and porewater GHG concentrations across the thaw gradient were controlled by aboveground vegetation and soil pH. An increasingly high abundance of reduced organic compounds experiencing greater humification rates due to enhanced microbial activity were observed with increasing thaw, in parallel with higher CH 4 and CO 2 porewater concentrations. Bog SOM however contained more Sphagnum-derived phenolics, simple carbohydrates, and organic- acids. The low degradation of bog SOM by microbial communities, the enhanced SOM transformation by potentially abiotic mechanisms, and the accumulation of simple carbohydrates in the bog sites could be attributed in part to the low pH conditions of the system associated with Sphagnum mosses. We show that Gibbs free energy of C half reactions based on C oxidation state for OM can be used as a quantifiable measure for OM decomposability and quality to enhance current biogeochemical models to predict C decomposition rates. We found a direct association between OM chemical diversity and δ 13 C-CH 4 in peat porewater; where higher substrate diversity was positively correlated with enriched δ 13 C-CH 4 in fen sites. Oxidized sulfur-containing compounds, produced by Sphagnum, were further hypothesized to control GHG emissions by acting as electron acceptors for a sulfate-reducing electron transport chain, inhibiting methanogenesis in peat bogs. These results suggest that warming-induced permafrost thaw might increase organic matter lability, in subset of sites that become wetlands, and shift biogeochemical processes toward faster decomposition with an increasing proportion of carbon released as CH 4 .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Exploring Sources of Surface Bias in HRRR Using New York State Mesonet

In recent years, there has been increasing demand for applications of short-term forecasting of renewable energy potential and assessments of the likelihood of extreme weather events using the High-Resolution Rapid Refresh (HRRR) model. Examining the biases in the newest version of HRRR is necessary to promote further model development. Using data from one of the most comprehensive and dense monitoring networks, New York State Mesonet (NYSM), we evaluate the HRRR version 3 meteorological fields for an entire year. In this work, the land-atmosphere-cloud coupling system is evaluated as an integrated whole. We investigate the physical processes influencing the soil hydrological balance and the thermodynamic interactions, from surface fluxes up to the level of boundary layer convection from both temporal (seasonal and diurnal) and spatial perspectives. Results show that the model 2 m temperature and humidity biases are seasonally dependent, with warm and dry bias present during the warm season, and an extreme nocturnal cold bias in winter. The summer warm bias includes both a land-surface-induced bias and a cloud-induced bias. Inaccurate representation of energy partition and soil hydrological process across different land use types as well as a hydrological bias in describing spring snowmelt are identified as the main source of the land-surface-induced bias. A feedback loop linking cloud presence, flux changes, and temperature contributes to the cloud-induced bias. The positive solar radiation bias increases from clear sky to overcast sky conditions. The most significant bias occurs during overcast and thick cloud conditions associated with frontal passage and thunderstorms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Imaging Wavepackets in Real-Space & Disentangling Ultrafast Solvation Dynamics with High-Energy Ultrafast X-ray Scattering

The microscopic information of solute and solute-solvent motions can be measured using ultrafast diffuse x-ray scattering, and compared to molecular dynamics simulations, as demonstrated in studies of solvated molecular systems done in X-ray free-electron lasers. However, for the typical photon energies used in these experiments, the photon momentum transfer range was limited to lower Q values where the signals arising from different parts of the studied system overlap significantly. Recently, this limitation was greatly alleviated by extending the photon energy at the Linac Coherent Light-Source (LCLS), significantly increasing the accessible momentum transfer range. This improvement is transformative for ultrafast diffuse x-ray scattering measurements, enabling for the first time to disentangle the solute scattering difference signal, that persists to higher Q values, from the bulk solvent and solute-solvent cross-terms difference signals. In addition, it enhances the prediction ability of modeling and simulation methods such as the hybrid QM/MM approach. The extended Q range also opens the way to resolve in real-space details regarding coherent wavepackets motions beyond their center-of-mass positions. Here, we present the first results on high-energy (18keV) diffuse x-ray scattering in solution, demonstrating high fidelity time-resolved scattering and analysis of the photoexcited model photocatalysts PtPOP ([Pt2(POP)4]4-), and IrDimen ([Ir2(dimen)4]2+) in several solvents. These complexes provide ideal systems for demonstrating the ability of high-Q ultrafast scattering and QM/MM simulations to decompose ultrafast solvation dynamics into specific changes in the solute-solvent pair distribution function with a particular focus on how electronically excited states change the interaction between the solvent and photo-catalytically active metal sites. We introduce an approach to further utilize the high-energy capability and demonstrate a single-shot ultra-wide-angle X-ray Scattering modality using two perpendicular detectors, spanning a scattering angle range of more than 100 degrees, allowing to extend the accessible momentum transfer range up to Q~14 Å-1. We develop a model-free method to invert the x-ray scattering signals and enable the recovery of multiple pair-density motions that happen simultaneously, allowing us to directly measure in real-space nuclear wavepacket motions. . [1] Natan, Adi. "Real-Space Inversion and Super-Resolution of Ultrafast X-ray Scattering using Natural Scattering Kernels." arXiv preprint arXiv:2107.05576 (2021)

Natan, Adi↗
DOE OSTI2022

Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate

NMR-assisted crystallography-the integrated application of solid-state NMR, X-ray crystallography, and first-principles computational chemistry-holds significant promise for mechanistic enzymology: by providing atomic-resolution characterization of stable intermediates in enzyme active sites, including hydrogen atom locations and tautomeric equilibria, NMR crystallography offers insight into both structure and chemical dynamics. Here, this integrated approach is used to characterize the tryptophan synthase α-aminoacrylate intermediate, a defining species for pyridoxal-5'-phosphate-dependent enzymes that catalyze β-elimination and replacement reactions. For this intermediate, NMR-assisted crystallography is able to identify the protonation states of the ionizable sites on the cofactor, substrate, and catalytic side chains as well as the location and orientation of crystallographic waters within the active site. Most notable is the water molecule immediately adjacent to the substrate β-carbon, which serves as a hydrogen bond donor to the ε-amino group of the acid-base catalytic residue βLys87. From this analysis, a detailed three-dimensional picture of structure and reactivity emerges, highlighting the fate of the L-serine hydroxyl leaving group and the reaction pathway back to the preceding transition state. Reaction of the α-aminoacrylate intermediate with benzimidazole, an isostere of the natural substrate indole, shows benzimidazole bound in the active site and poised for, but unable to initiate, the subsequent bond formation step. When modeled into the benzimidazole position, indole is positioned with C3 in contact with the α-aminoacrylate C $\bar{β}$ and aligned for nucleophilic attack. Here, the chemically detailed, three-dimensional structure from NMR-assisted crystallography is key to understanding why benzimidazole does not react, while indole does.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Filtering, averaging, and scale dependency in homogeneous variable density turbulence

We investigate relationships between statistics obtained from filtering and from ensemble or Reynolds-averaging turbulence flow fields as a function of length scale. Generalized central moments in the filtering approach are expressed as inner products of generalized fluctuating quantities, q ' ( ξ , x ) = q ( ξ ) - q ¯ ( x ) , representing fluctuations of a field q ( ξ ) , at any point ξ, with respect to its filtered value at x. For positive-definite filter kernels, these expressions provide a scale-resolving framework, with statistics and realizability conditions at any length scale. In the small-scale limit, scale-resolving statistics become zero. In the large-scale limit, scale-resolving statistics and realizability conditions are the same as in the Reynolds-averaged description. Using direct numerical simulations (DNS) of homogeneous variable density turbulence, we diagnose Reynolds stresses, T i j , resolved kinetic energy, kr, turbulent mass-flux velocity, a i , and density-specific volume covariance, b, defined in the scale-resolving framework. These variables, and terms in their governing equations, vary smoothly between zero and their Reynolds-averaged definitions at the small and large scale limits, respectively. At intermediate scales, the governing equations exhibit interactions between terms that are not active in the Reynolds-averaged limit. For example, in the Reynolds-averaged limit, b follows a decaying process driven by a destruction term; at intermediate length scales, it is a balance between production, redistribution, destruction, and transport, where b grows as the density spectrum develops and then decays when mixing becomes strong enough. This work supports the notion of a generalized, length-scale adaptive model that converges to DNS at high resolutions and to Reynolds-averaged statistics at coarse resolutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Cloud Atlas: High-precision HST/WFC3/IR Time-resolved Observations of Directly Imaged Exoplanet HD 106906b

HD 106906b is an ∼11M{sub Jup}, ∼15 Myr old directly imaged exoplanet orbiting at an extremely large distance from its host star. The wide separation (7.″11) between HD 106906b and its host star greatly reduces the difficulty in direct-imaging observations, making it one of the most favorable directly imaged exoplanets for detailed characterization. In this paper, we present HST/WFC3/IR time-resolved observations of HD 106906b in the F127M, F139M, and F153M bands. We have achieved ∼1% precision in the lightcurves in all three bands. The F127M lightcurve demonstrates marginally detectable (2.7σ significance) variability with a best-fitting period of 4 hr, while the lightcurves in the other two bands are consistent with flat lines. We construct primary-subtracted deep images and use these images to exclude additional companions to HD 106906 that are more massive than 4 M{sub Jup} and locate at projected distances of more than ∼500 au. We measure the astrometry of HD 106906b in two HST/WFC3 epochs and achieve precisions better than 2.5 mas. The position angle and separation measurements do not deviate from those in the 2004 HST/ACS/HRC images for more than 1σ uncertainty. We provide the HST/WFC3 astrometric results for 25 background stars that can be used as reference sources in future precision astrometry studies. Our observations also provide the first 1.4 μm water band photometric measurement for HD 106906b. HD 106906b’s spectral energy distribution and the best-fitting BT-Settl model have an inconsistency in the 1.4 μm water absorption band, which highlights the challenges in modeling atmospheres of young planetary-mass objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

FY24 Report on Water NSTF Testing: Lower Tank Inlet Piping Configuration

The following report serves as a summary of the accomplishments and testing results by the Natural convection Shutdown heat removal Test Facility (NSTF) experimental program over the past 12-month period. A major activity included reconfiguration of the chimney piping geometry which altered the discharge position into the tank from the original 50% tank height to a new lower position at a 10.9% tank height. This modification increases the volume of available coolant thus extending long-term operating capacity, however also results in a decreased liquid driving head which has the potential to reduce the natural circulation efficiency and decrease overall performance. Examination of the tradeoffs for these two configurations is an area of interest for RCCS designers and drove planned test activities this year. Ten matrix tests were performed in FY24, totaling 195 hours of heated operations and 12.9 MWh of electrical heating throughout the year, with eight classified as Accepted per NQA-1 and two classified as Trending. Testing prior to the facility reconfiguration examined the facility response to throttling at the tank inlet, demonstrating increased sensitivity of flow instabilities to throttling within the two-phase region when compared to throttling at the lower sensitivity single-phase inlet region. Testing after the chimney reconfiguration began with a baseline test at conditions of 80% inventory fill and prototypic thermal power input of 2.1 MW t . In addition to establishing a reference for nominal system behavior and performance, repeat testing with multiple subsequent runs demonstrated strong repeatability between tests performed at the same conditions in this new configuration. These tests also examined if influences would occur to system behavior with installation of new higher-resolution instrumentation within the upper chimney. In this critical region where boiling and flashing phenomena dominate, the test results provided confidence that the new instrumentation does not uncharacteristically influence the observed behaviors. An inventory parametric series was then initiated to examine system behavior with the new chimney configuration at six varying initial inventory levels, ranging from high 80% to low 20% fill. Two-phase oscillations with similar peak and mean flow rates were observed when comparing to the previous mid tank configuration. Generally, similar system response trends with inventory were also observed, such as two phase oscillations suppressing as inventories were lowered. However, in one absolute inventory comparison at the highest fill of 80%, flow oscillations saw a gradual growth over the 4 hours of two-phase operation in the new lower tank inlet configuration, opposite of the gradual dampening observed in the mid tank inlet configuration. This can be attributed to, in part, a greater hydrostatic head pressure above the two-phase discharge region where the boiling front is developed. Furthermore, the change resulted in greater sensitivity to liquid degassing phenomena during single-phase heating, causing loop instabilities to form which trigged moderate flow degradation during the period approaching saturation and boiling conditions. This behavior had been observed previously under some conditions but was a common occurrence in recent testing with the newer lower tank inlet configuration. Initial observations from these first data sets suggest an overall larger window of stability for the mid tank inlet configuration compared to the lower tank inlet. Lastly, the lowest inventory fill test was repeated over an extended testing window to examine depletion behavior. Natural circulation flow and effective heat removal performance were observed during most of the testing period; only after the tank became fully drained (0% fill) did flow stagnate and violent geysering events occur. This early observation confirms one relative advantage over the mid tank inlet configuration, which stagnated under comparable conditions at ~20% inventory remaining in the tank.

42 ENGINEERING↗
DOE OSTI2021

Microseismic at HFTS2: A Story of Three Stimulated Wells

A microseismic data set was acquired at Hydraulic Fracturing Test Site 2 (HFTS2) in the Delaware Basin (Texas, USA) by the HFTS2 consortium as a part of data-collection program designed to help maximize the efficiency of hydraulic fracturing, understand the impacts of nearby depleted zones, and increase the production of hydrocarbons. Advanced methods of microseismic monitoring applied at HFTS2 include 1) native synchronization of five monitor arrays, 2) real-time location of microseismic events, 3) joint event hypocenter/ velocity-model inversion that locates microseismic events simultaneously with constructing azimuthally anisotropic velocity models, 4) high-resolution reservoir imaging, utilizing microseismic events as downhole sources. HFTS2 microseismic data set illustrated the influence of geologic complexity, variations in treatment designs, and the presence of parent wells on the efficiency of hydraulic fracturing. Three Wolfcamp wells, Boxwood 1H, 2H, and 4H, were stimulated sequentially, exhibiting very different patterns of microseismicity. When the Boxwood 1H well is stimulated, its toe stages quickly reacted to the presence of depleted Bitterroot section to the east of the Boxwood pad, extending microseismic events over 3,000 ft to the east. This behavior changes dramatically after the treatment passes the Bitterroot section at the toe, and the heel stages in 1H showed tight microseismic grouping around the stimulated well, indicative of treatment of virgin reservoir rock. The Boxwood 2H demonstrates this same pattern of behavior between the toe and heel stages of the well, suggesting that the depleted Bitterroot section remains easier to refracture than adjacent non-depleted rock. Microseismic activity associated with Boxwood 4H treatment is distinctly different from those in Boxwood wells 1H and 2H. The events generated during stimulation of 4H are hardly influenced by the depleted Bitterroot section and fill the space between the previously stimulated 1H and 2H wells. Altogether, microseismic patterns suggest that treatment fluids tend to find the weakest passages through geologic formations, and the relative well positions and treatment sequence have a significant impact on fracture geometry, as indicated by microseismic event locations.

58 GEOSCIENCES↗
DOE OSTI2025

dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)

This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Improving snow albedo modeling in the E3SM land model (version 2.0) and assessing its impacts on snow and surface fluxes over the Tibetan Plateau

With the highest albedo of the land surface, snow plays a vital role in Earth's surface energy budget and water cycle. Snow albedo is primarily controlled by snow grain properties (e.g., size and shape) and light-absorbing particles (LAPs) such as black carbon (BC) and dust. The mixing state of LAPs in snow also has impacts on LAP-induced snow albedo reduction and surface radiative forcing (RF). However, most land surface models assume that snow grain shape is spherical and LAPs are externally mixed with the snow grains. This study improves the snow radiative transfer model in the Energy Exascale Earth System Model version 2.0 (E3SM v2.0) Land Model (ELM v2.0) by considering non-spherical snow grain shapes (i.e., spheroid, hexagonal plate, and Koch snowflake) and internal mixing of dust–snow, and it systematically evaluates the impacts on the surface energy budget and water cycle over the Tibetan Plateau (TP). A series of ELM simulations with different treatments of snow grain shape, mixing state of BC–snow and dust–snow, and sub-grid topographic effects (TOP) on solar radiation are performed. Compared with two remote sensing snow products derived from the Moderate Resolution Imaging Spectroradiometer, the control ELM simulation (ELM_Control) with the default configurations of spherical snow grain shape, internal mixing of BC–snow, external mixing of dust–snow, and without TOP as well as the ELM simulation with new model features (ELM_New) can both capture the overall snow distribution reasonably. Additionally, ELM_New overall shows smaller biases in snow cover fraction than ELM_Control in spring when snowmelt is important for water management. The estimated LAP-induced RF in ELM_New ranges from 0 to 19.3 W m -2 with the area-weighted average value of 1.5 W m -2 that is comparable to the reported values in existing studies. The Koch snowflake shape, among other non-spherical shapes, shows the largest difference from the spherical shape in spring when snow processes related to the surface energy budget and water cycle have high importance. The impacts of the mixing state of LAP in snow are smaller than the shape effects and depend on snow grain shape. Compared to external mixing, internal mixing of LAP–snow can lead to larger snow albedo reduction and snowmelt, which further affect the surface energy budget and water cycle. The individual contributions of non-spherical snow shape, mixing state of LAP–snow, and local topography impacts on the snow and surface fluxes have different signs and magnitudes, and their combined effects may be negative or positive due to complex and nonlinear interactions among the factors. Overall, the changes in net solar radiation in spring due to individual and combined effects range from -28.6 to 16.9 W m -2 and -29.7 to 12.2 W m -2 , respectively. This study advances understanding of the role of snow grain shape and mixing state of LAP–snow in land surface processes and offers guidance for improving snow simulations and RF estimates in Earth system models under climate change.

58 GEOSCIENCES↗
DOE OSTI2020

Using CESM-RESFire to understand climate–fire–ecosystem interactions and the implications for decadal climate variability

Large wildfires exert strong disturbance on regional and global climate systems and ecosystems by perturbing radiative forcing as well as the carbon and water balance between the atmosphere and land surface, while short- and long-term variations in fire weather, terrestrial ecosystems, and human activity modulate fire intensity and reshape fire regimes. The complex climate–fire–ecosystem interactions were not fully integrated in previous climate model studies, and the resulting effects on the projections of future climate change are not well understood. Here we use the fully interactive REgion-Specific ecosystem feedback Fire model (RESFire) that was developed in the Community Earth System Model (CESM) to investigate these interactions and their impacts on climate systems and fire activity. We designed two sets of decadal simulations using CESM-RESFire for present-day (2001–2010) and future (2051–2060) scenarios, respectively, and conducted a series of sensitivity experiments to assess the effects of individual feedback pathways among climate, fire, and ecosystems. Our implementation of RESFire, which includes online land–atmosphere coupling of fire emissions and fire-induced land cover change (LCC), reproduces the observed aerosol optical depth (AOD) from space-based Moderate Resolution Imaging Spectroradiometer (MODIS) satellite products and ground-based AErosol RObotic NETwork (AERONET) data; it agrees well with carbon budget benchmarks from previous studies. We estimate the global averaged net radiative effect of both fire aerosols and fire-induced LCC at –0.59±0.52 W m –2 , which is dominated by fire aerosol–cloud interactions (–0.82±0.19 W m –2 ), in the present-day scenario under climatological conditions of the 2000s. The fire-related net cooling effect increases by ~170 % to –1.60±0.27 W m –2 in the 2050s under the conditions of the Representative Concentration Pathway 4.5 (RCP4.5) scenario. Such considerably enhanced radiative effect is attributed to the largely increased global burned area (+19 %) and fire carbon emissions (+100 %) from the 2000s to the 2050s driven by climate change. The net ecosystem exchange (NEE) of carbon between the land and atmosphere components in the simulations increases by 33 % accordingly, implying that biomass burning is an increasing carbon source at short-term timescales in the future. High-latitude regions with prevalent peatlands would be more vulnerable to increased fire threats due to climate change, and the increase in fire aerosols could counter the projected decrease in anthropogenic aerosols due to air pollution control policies in many regions. We also evaluate two distinct feedback mechanisms that are associated with fire aerosols and fire-induced LCC, respectively. On a global scale, the first mechanism imposes positive feedbacks to fire activity through enhanced droughts with suppressed precipitation by fire aerosol–cloud interactions, while the second one manifests as negative feedbacks due to reduced fuel loads by fire consumption and post-fire tree mortality and recovery processes. These two feedback pathways with opposite effects compete at regional to global scales and increase the complexity of climate–fire–ecosystem interactions and their climatic impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CERF: IM3 Projected Western US Power Plant Locations

Overview The Capacity Expansion Regional Feasibility (CERF) model is an open-source geospatial python package that provides new power plant locations at a 1km resolution. The model ingests U.S. state or regional-scale electricity system capacity expansion plans, such as those produced by the Global Change Analysis Model (GCAM-USA), and identifies feasible, site-specific locations for individual new power plants (renewable and non-renewable). CERF combines high-resolution geospatial suitability analyses with an economic algorithm that selects individual plant siting locations based on grid interconnection costs and the locational marginal value of new generation. The model incorporates a wide range of dynamic constraints and opportunities, such as protected lands, population density, existing infrastructure, and water availability. This dataset provides CERF power plant siting results for IM3 Phase 2 simulations across eight different scenarios for the Western US through 2055. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see, https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 CERF siting results in this dataset correspond to capacity expansion plans in the GCAM-USA IM3 Phase 2 simulation data and are available for each of the above scenarios. Data Details Temporal Range: 2015-2055 in 5-year timesteps. Note that 2015 is the experiment base year and 2020 and beyond represent model simulation years. Spatial Range: Plant locations are provided for the eleven states in the Western US including Arizona, California, Colorado, Idaho, Montana, New Mexico, Nevada, Oregon, Utah, Washington, and Wyoming. Spatial Resolution: 1 km-squared, provided in x and y coordinates Geospatial Projection: Albers Equal Area Conic (ESRI:102003) File Type: csv The dataset contains subdirectories for each of the eight scenarios described in the overview. Each scenario folder contains two subfolders with the following information: 1. Power Plant Data This directory contains a single .csv file of power plant locations for both pre-existing (non-CERF sited plants in operation in 2015) and new (CERF-sited) power plants across the temporal range along with additional CERF model output parameters for CERF-sited plants. Plant with a siting year earlier than 2020 correspond to facilities that are operational leading into the first timestep CERF simulation. For a more detailed description of CERF model output parameters, see the CERF model documentation. Note that the cerf_plant_id parameter is unique within each scenario file but not across scenario files. Parameter Descriptions scenario - Name of scenario cerf_plant_id - Unique siting identifier cerf_sited - If True, indicates that plant was sited by CERF model. If False, indicates pre-existing facility region_name - Name of region (state) tech_id - Technology ID tech_name - Full generation technology name inclusive of cooling type (if applicable) and additional characteristics tech_simple - Simplified generation technology type unit_size_mw - Power plant unit size (MW) xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) index - Index position in the flattend 2D array buffer_in_km - Exclusion buffer around site (km) sited_year - Year of siting retirement_year - Year of retirement lmp_zone - Locational marginal price (LMP) zone ID locational_marginal_price_usd_per_mwh - Locational marginal price ($/MWh) generation_mwh_per_year - Generation output (MWh/yr) operating_cost_usd_per_year - Cost of plant operations ($/yr) net_operational_value - Net operational value based on LMP and and operating costs ($/yr) interconnection_cost - Cost of interconnection for transmission & gas pipeline (if applicable) net_locational_cost -- Difference of interconnection cost and operating value ($/yr) capacity_factor_fraction - Capacity factor (fraction) carbon_capture_rate_fraction - Carbon capture rate (fraction) fuel_co2_content_tons_per_btu - Fuel CO2 content (tons/Btu) fuel_price_usd_per_mmbtu - Fuel price ($/MMBtu) fuel_price_esc_rate_fraction - Fuel price escalation rate (fraction) heat_rate_btu_per_kWh - Heat rate (Btu/kWh) lifetime_yrs - Technology lifetime for annuity (years) operational_life_yrs - Operational lifetime for retirement (years) variable_om_usd_per_mwh - Variable operation and maintenance costs of yearly capacity use ($/MWh) variable_om_esc_rate_fraction - Variable operation and maintenance costs escalation rate (fraction) carbon_tax_usd_per_ton - Carbon tax ($/ton) carbon_tax_esc_rate_fraction - Carbon tax escalation rate (fraction) 2. Storage Data This directory contains information on new and pre-existing energy storage facilities operational in each timestep along with various storage operational parameters. The 2015 timestep provides pre-existing energy storage data and corresponds with facilities that are operational leading into the first model simulation timestep. Note that coordinates in the storage files correspond to the interconnection point on the grid (substation location), not individual energy storage locations. Energy storage is added in a cumulative process at each given interconnection point. That is, each individual file provides the total operational storage capacity interconnected to the specified substation for the given timestep, inclusive of previously installed storage at that location and new storage installed in that timestep at that location. Parameters scenario - Name of scenario timestep - Simulation timestep name - Unique storage identifier s_typ - Type of energy storage technology (battery or pumped storage hydro) s_node - Node ID of interconnecting substation xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) charge_rate - Maximum charge rate (power capacity) of storage system (MW) discharge_rate - Maximum discharge rate (power capacity) of storage system (MW) duration - Duration of storage system (hours) max_SoC - Allowed maximum state of charge (energy capacity) of storage system (MWh) min_SoC -Allowed minimum state of charge (energy capacity) of storage system (MWh) charge_eff - Efficiency of charge (fraction between 0 and 1) discharge_eff - Efficiency of discharge (fraction between 0 and 1) Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program.

CERF↗
DOE OSTI2020

Design and performance of a 35-ton liquid argon time projection chamber as a prototype for future very large detectors

Liquid argon time projection chamber technology is an attractive choice for large neutrino detectors, as it provides a high-resolution active target and it is expected to be scalable to very large masses. Consequently, it has been chosen as the technology for the first module of the DUNE far detector. However, the fiducial mass required for “far detectors” of the next generation of neutrino oscillation experiments far exceeds what has been demonstrated so far. Scaling to this larger mass, as well as the requirement for underground construction places a number of additional constraints on the design. A prototype 35-ton cryostat was built at Fermi National Acccelerator Laboratory to test the functionality of the components foreseen to be used in a very large far detector. The Phase I run, completed in early 2014, demonstrated that liquid argon could be maintained at sufficient purity in a membrane cryostat. A time projection chamber was installed for the Phase II run, which collected data in February and March of 2016. The Phase II run was a test of the modular anode plane assemblies with wrapped wires, cold readout electronics, and integrated photon detection systems. While the details of the design do not match exactly those chosen for the DUNE far detector, the 35-ton TPC prototype is a demonstration of the functionality of the basic components. Measurements are performed using the Phase II data to extract signal and noise characteristics and to align the detector components. A measurement of the electron lifetime is presented, and a novel technique for measuring a track's position based on pulse properties is described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

A simple and effective five-equation two-phase numerical model for liquid-vapor phase transition in cavitating flows

Numerical difficulties, notably the non-monotonic behavior of the Wood speed of sound and the volume fraction positivity, associated with the reduced five-equation two-phase flow model of Kapila et al. (2001) [A.K. Kapila, R. Menikoff, J.B. Bdzil, S.F. Son, D.S. Stewart, 2001. Two-phase modeling of deflagration-to-detonation transition in granular materials: reduced equations, Physics of Fluids 13(10), 3002–3024] have been resolved in the past through the introduction of a frozen speed of sound and an algebraic approach for mechanical relaxation afforded by a pressure non-equilibrium six-equation model proposed by [R. Saurel, F. Petitpas, R.A. Berry, 2009. Simple and efficient relaxation methods for interfaces separating compressible fluids, cavitating flows and shocks in multiphase mixture, J. Comput. Phys. 228, 1678–1712]. By contrast, it is explored and demonstrated in this work that these difficulties can in fact still be resolved within the numerical scheme for solving the reduced five-equation model by numerically replacing the Wood speed of sound for the estimates of wave speeds in the approximate Riemann solver HLLC with the monotonic mixture speed of sound for a transport five-equation model. For shock interface (artificial mixture separating pure or nearly pure fluids) interaction problems, with the apparent advantage of monotonic behavior of the speed of sound in the interface, the effect of the numerical replacement is also confined to the interface. Differences other than the behavior of the speed of sound within the interface in the solutions due to the replacement diminish with increasing resolution when reasonable solution can be obtained with Wood speed of sound. For cavitating/expansion problems in physical fluid mixture, it is pointed out and explained why acoustics in the numerical solutions still propagate at the Wood speed of sound (therefore consistent with the reduced five-equation model) even though in some cases a much higher speed of sound like the numerical replacement above for solving the reduced five-equation model or the frozen speed of sound for solving a six-equation model is used for the estimates of wave speeds in the HLLC scheme. A variant of the five-equation two-phase flow model by Saurel et al. (2008) [R. Saurel, F. Petitpas, R. Abgrall, 2008. Modelling phase transition in metastable liquids: application to cavitating and flashing flows, J. Fluid Mech. 607, 313–350] is then constructed for liquid-vapor phase transition in cavitating flows. The relaxation toward thermo-chemical equilibrium during phase transition is achieved by solving a simple system of algebraic equations for the equilibrium state variables for better efficiency, following Pelanti and Shyue (2014) [M. Pelanti, K.-M. Shyue, 2014. A mixture-energy-consistent six-equation two-phase numerical model for fluid with interfaces, cavitation and evaporation waves. J. Comput. Phys. 259, 331–357]. Therefore, the current model retains both the simplicity afforded by the five-equation model and the efficiency of the algebraic relaxation solver. An alternative algebraic approach for handling the non-conservative term (the so-called K∇ · u term) in the reduced five-equation model for mechanical equilibrium of a liquid-vapor mixture is also explored by enforcing the thermal equilibrium at the same time. Finally, numerical results of sample tests in both one and two dimensions in the literature as well as that in three dimensions demonstrate the effectiveness and ability of the proposed model to simulate cavitating flows. An interesting mechanism of shock generation by acoustics in water due to phase transition is then found by the numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Climate-Related Trends of Within-Storm Intensities Using Dimensionless Temporal-Storm Distributions

Huff curves are probabilistic time distributions of rainfall expressed as dimensionless cumulative percentages of storm depth and duration. Previous studies have documented development factors, spatial robustness, and the utility of Huff curves in practical applications. However, the effects of trending rainfall on Huff curve intensity patterns have not yet been studied. As such, the goal of this paper is to fill this gap by studying Huff curve patterns in a watershed with demonstrated increasing trends of temperature and precipitation, with the intention that it can be generalized to other areas in the US and the world. To achieve this goal, the high temporal resolution precipitation data collected from a high spatial density, 72-year precipitation-gauge network on the 4.25-km 2 North Appalachian Experimental Watershed in east-central Ohio were used. Seasonal storm pattern trends from 1939 to 2010 were investigated using dimensionless depth (with the frequency of 50%, $d_{50}$) and the curve variability $(V = d_{80} - d_{20})$ at three dimensionless within-storms time periods (three verticals). The Spearman rank correlation procedure (correlation coefficient, ρ and significance probability, p) was used to statistically determine trends over time using 8 periods of 4-season sets of Huff curves over the 72 years. Two averages of ρ and p were computed: (1) by averaging the individual ρ and p obtained from 10 gauges (AvgI); and (2) by grouped averaging of all individual gauge values of $d_{50}$ and V and then computing ρ and p (AvgG). The test results of individual gauges showed that 4 cases for $d_{50}$ and 23 cases for V were significant for all seasons and verticals (total of 120 cases for each variable). The test results of AvgI for $d_{50}$ and V and AvgG for $d_{50}$ showed no significant trends in all seasons and verticals. Only the AvgG for V led to a significant trend for V in spring and fall at different times within storm patterns. The data do not provide sufficient evidence at the p=0.05 significance level to reject the null hypothesis of unchanging position of the dimensionless depth of the 50% Huff curves for individual or averages for all seasons and verticals. Also, there is insufficient evidence to reject the null hypothesis of unchanging variability, V, using the average ρ of individual gauges (AvgI for V) for all seasons and verticals. AvgG results showed a significant trend in V; however, this analysis may be affected by the nonindependence of storm data. The results suggest that it is likely that there is little if any effect of trending climate over approximately 70 years on Huff curve patterns. The results of this study add to the robustness characteristics of Huff curves and to their potential use in hydrological practice as design storms, as the foundation of stochastic storm generation, and for storm disaggregation, and they deserve further investigation. These different forms of inputs to watershed models have the potential to improve runoff estimation. The results suggest that, if verified in other studies, they have applicability to provide useful stationary precipitation patterns across the US and other areas of the world in areas of nonstationary climate. Also, individual rain gauge data may not be representative of trends even over small areas, and seasonal differences were noticeable as found in other studies. Recommendations are provided.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Synchrotron-based techniques for characterizing STCH water-splitting materials

Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount to advancing the field of solar thermochemical hydrogen production (STCH). The formulation and confirmation of a mechanism for these types of chemical reactions necessitate a multifaceted experimental approach, featuring advanced structural characterization methods. Synchrotron X-ray techniques are essential to the rapidly advancing field of STCH in part due to properties such as high brilliance, high coherence, and variable energy that provide sensitivity, resolution, and rapid data acquisition times required for the characterization of complex metal oxides during water-splitting cycles. X-ray diffraction (XRD) is commonly used for determining the structures and phase purity of new materials synthesized by solid-state techniques and monitoring the structural integrity of oxides during water-splitting processes (e.g., oxygen vacancy–induced lattice expansion). X-ray absorption spectroscopy (XAS) is an element-specific technique and is sensitive to local atomic and electronic changes encountered around metal coordination centers during redox. While in operando measurements are desirable, the experimental conditions required for such measurements (high temperatures, controlled oxygen partial pressures, and H 2 O) practically necessitate in situ measurements that do not meet all operating conditions or ex situ measurements. Here, we highlight the application of synchrotron X-ray scattering and spectroscopic techniques using both in situ and ex situ measurements, emphasizing the advantages and limitations of each method as they relate to water-splitting processes. The best practices are discussed for preparing quenched states of reduction and performing synchrotron measurements, which focus on XRD and XAS at soft (e.g., oxygen K-edge, transition metal L-edges, and lanthanide M-edges) and hard (e.g., transition metal K-edges and lanthanide L-edges) X-ray energies. The X-ray absorption spectra of these complex oxides are a convolution of multiple contributions with accurate interpretation being contingent on computational methods. The state-of-the-art methods are discussed that enable peak positions and intensities to be related to material electronic and structural properties. Through careful experimental design, these studies can elucidate complex structure–property relationships as they pertain to nonstoichiometric water splitting. A survey of modern approaches for the evaluation of water-splitting materials at synchrotron sources under various experimental conditions is provided, and available software for data analysis is discussed.

08 HYDROGEN↗