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DOE OSTI2016

Combinatorial Platform for Discovery of Nanocrystal-Ink Based Earth Abundant Element PV with Efficiency Greater than 20% (Final Technical Report)

(1) We successfully developed an ultrasonic spray coating system that can be used to deposit thin chalcogenide films with composition gradients. 4 publications under the contract have been published with the instrument. The instrument was used to reveal the effects of intrinsic composition and examine the effects of 25 different dopant elements. Surprisingly, doping with most elements had little to no effect on the quasi- Fermi level splitting of bare films. A few elements were found to be detrimental including Fe, Co, and Ni. However, Li, Ge, and others were discovered to be beneficial. Ge and Li were explored in depth, and our best devices utilize lithium doping. (2) We developed a new model of absorption coefficients, that when combined with absolute intensity photoluminescence, yield the steady-state quasi-Fermi level splitting and a way to quantify the sub-bandgap absorption. This has resulted in 2 publications on the method, with another in preparation. This is a significant development that should impact other PV technologies. We have already received samples from 2 major PV companies to examine. Further, the model shows that tail states (potential fluctuations) in CZTSSe can only explain about 90 mV of loss in the open circuit voltage. (3) We found that lithium doping has several beneficial effects on CZTSSe. It improves the open-circuit voltage, short circuit current, fill factor, and shunt resistance. By using scanning Kelvin probe microscopy (SKPM) and conductive AFM (along with device measurements, DLPC, and XPS), we discovered that lithium acts to increase the p-type doping in both the grain and grain boundaries (GBs). The effect is stronger in the GBs and changes the direction of the electric field at the GB. In lithium doped devices, an electric field repels minority carrier electrons away from the GB. This resulted in a publication and the fabrication of 11.8% efficient devices from a DMSO-thiourea molecular ink. The mechanism of action is most likely due to the formation of Li Cu , which inhibits the formation of the donor defect Zn Cu . This reduces compensation and increases the net p-type doping. (4) By alloying with germanium, we have fabricated CZTGSSSe devices with the best open-circuit voltage (relative the maximum theoretical open-circuit voltage for the bandgap) for any kesterite solar cell. The Voc/Voc,max is 63%, compared to 58% for the record efficiency cell from hydrazine. The origin of the increased voltage efficiency appears to be related to the conduction band off-set and the suppression of a deep defect ($\sim$0.8 eV), most likely due to Cu Sn , but Sn Zn or Sn Cu are also possible. All milestones and go/no-go metrics were met with exception of the device efficiency milestone (15% then 20%). However, under the contract, hydrazine-free CZTSSe device efficiencies increased from 7.2% at the start of the contract to 11.8% upon completion.

14 SOLAR ENERGY↗
DOE OSTI2023

Stabilizing the Grid and Reducing Utility Bills Through Price-Responsive Controls for Heat Pump Water Heaters

The electricity grid is facing increasing challenges in cost-effectively balancing supply and demand. These challenges are exacerbated by increased penetration of photovoltaics, which causes mid-day overproduction, and electrification of gas appliances, which increases peak-period electricity demand. Decarbonization requires shifting building loads from fossil-intensive high-cost times to renewable-intensive low-cost times while maintaining quality of service to occupants. Utilities and ISO’s are investigating new ways of incentivizing this load shifting. One promising method is the use of Highly Dynamic Prices (HDPs). HDPs feature continuously changing prices that reflect real-time grid generation and distribution costs and capacity constraints, and thus incentivize consumers to shift their loads. California’s CPUC CalFUSE proposal and Hawaii’s recent changes demonstrate that electricity tariffs are moving towards this model. For this to work however, loads must have the capability to respond to these prices. Heat pump water heaters (HPWHs) are an ideal device for this purpose because their storage tanks decouple delivery of domestic hot water from electricity consumption. The storage enables control strategies that consume midday solar power to increase the energy stored in the tank, then provide evening peak domestic hot water services using the stored energy. Berkeley Lab's CalFlexHub project is pioneering price-driven load flexibility by developing and deploying cost-minimizing controls for many flexible loads - including HPWHs - in response to HDP. Control development is based on simulations using the Flexible Heat Pump Water Heater Performance Predictor which captures the control decisions of the on-board controller in a residential, integrated HPWH . The price-responsive controls a) shift load in ways that consume additional midday solar power to help stabilize the grid and reduce overall emissions, b) ensure that occupants receive equal or better hot water delivery service, and c) minimize the operating cost for each home in the fleet. On the grid level, the resulting shift will reduce utility operating costs and emissions, and can avoid expensive system capacity expansions. The control approach is customized to each home based on typical hot water consumption patterns. HPWH controllers, whether on the device or remotely, will receive a schedule of CTA-2045-B signals or set temperature adjustments customized to the current HDP price schedule and home. Simulation results for a fleet of 148 HPWHs on a summer day in Berkeley, California show cost savings of 29% and high price electricity consumption reductions of 80%, while maintaining full quality of service.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Development of LWR Fuels with Enhanced Accident Tolerance ATF Feasibility Analysis Report Deliverable for the Westinghouse Accident Tolerant Fuel Program

The Westinghouse Electric Company LLC (Westinghouse) accident tolerant fuel (ATF) program utilizes chromium (Cr) coated zirconium alloy cladding with uranium silicide (U 3 Si 2 ) high density/high thermal conductivity fuel for its lead test rod (LTR) program with irradiation beginning in 2019. The lead test assembly (LTA) program will use both SiC/SiC composites and Cr coated zirconium alloy claddings with the high density/high thermal conductivity U 3 Si 2 pellet which will begin in 2022. Over the past several years, Westinghouse has tested the Cr coated zirconium (Zr) and silicon carbide (SiC) claddings in autoclaves and in the Massachusetts Institute of Technology (MIT) reactor and the U 3 Si 2 pellets have been tested in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). High temperature tests at the state-of-the-art Westinghouse facilities in Churchill, PA have been carried out to determine the time and temperature limits for the SiC and Cr coated zirconium claddings. Fuel rod and assembly design in preparation for the LTR and LTA programs is underway as well as licensing efforts with the Nuclear Regulatory Commission (NRC). Finally, accident analyses coupled with economic evaluations for both operating savings as well as fuel savings have been initiated. Cr coated zirconium alloy claddings showed low corrosion rates in both autoclave and in-reactor tests and will be fabricated using commercial processes for the first LTRs for insertion in 2019. Current autoclave results for SiC composite claddings indicate that a corrosion rate of fewer than 2 micrometers per year which meets corrosion requirements may be achieved under normal operating conditions. Modular Accident Analysis Program 5 (MAAP5) calculations indicate that solid fission products can be contained within SiC cladding for up to two hours longer than current Zr based cladding in a station blackout scenario. This additional time is due to the much higher temperature capability of SiC (~2000°C). These two hours can be used to implement additional response options instituted through the FLEX program by reactor operators. While the Cr coated Zr alloy option offers more modest ATF gains (~200°C higher than bare Zr) in similar situations, the coatings do delay the runaway oxidation encountered by uncoated zirconium cladding. Both ATF cladding options also reduce hydrogen production which dramatically reduces primary system and containment pressure and the risk of fission product release beyond containment in the unlikely event of an accident. The lower pressure in the system allows more time to feed cooling water to the core, resulting in the avoidance of fuel melting. The coping time is extended indefinitely as long as the water flow continues. SiC exhibits the highest accident tolerance of any cladding and significant advances in understanding the design, manufacture and accident behavior of SiC cladding have been made. Department of Energy support is needed to continue the on-going experimental work addressing the interaction between U 3 Si 2 and SiC at temperatures >1200°C, the effect of SiC manufacturing methods and manufacturing variability on physical properties, and the ability to predict the mechanical properties of SiC composites based on the composite design. Additionally, experimental work on methods to rapidly fabricate SiC composite structures with high density and reduce the fabrication price of SiC fibers while maintaining a high level of performance is needed. Minimal (<1%) swelling of U 3 Si 2 and subsequent fission gas release has been demonstrated up to 20 MWd/kgU. Irradiation experiments with U 3 Si 2 fuel in ATR to determine these properties at 40 to 50 MWd/kgU are underway. These experiments will provide the data needed to license fuel rod design codes. Research is continuing on production methods for making U 3 Si 2 from UF 6 without going through the U metal step. Oxidation tests of fuel pellets and powder in steam and synthetic air indicate that U 3 Si 2 has a lower oxidation reaction initiation temperature than UO 2 . Options to reduce the U 3 Si 2 oxidation rate are being explored. A hybrid fuel design using pellets with the weight ratio of 30%/70% U 3 Si 2 /UN is currently undergoing testing in the ATR. This approach is being explored to further increase the positive economics of the U 3 Si 2 fuel. In addition to the work supported by the USDOE, research and testing activities are being carried on in a world-wide effort funded by many countries such as Sweden, United Kingdom, Belgium, Netherlands, Spain, Germany, Japan and France. This work is being facilitated through the Westinghouse led Collaboration for Advanced Research on Accident Tolerant Fuel (CARAT) program. Annual meetings are organized by Westinghouse as a venue for presentation of this work and to provide for the cross-fertilization of ideas among the many outstanding researchers in the ATF area. Since SiC, coated cladding and high density fuel options are not currently used in the nuclear industry, support from the government and industry members is needed to further the significant effort of setting new standards. The same is true for the Nuclear Regulatory Commission (NRC) which must review and approve the commercial use of these new fuels since all current regulations are oriented toward Zr/ UO 2 fuel. There are no showstoppers for accident tolerant fuel technologies when considering supply chain, fabrication, enrichment suppliers, production, and licensing. Due to the cost savings from higher density fuel and the accident tolerance of coated claddings, Exelon has identified potential commercial plants to host the LTRs and LTAs. Planning is underway to implement this schedule.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C–H Stretching Modes and Astrophysical Implications

The so-called unidentified infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 μm ubiquitously seen in a wide variety of astrophysical regions are generally attributed to polycyclic aromatic hydrocarbon (PAH) molecules. Astronomical PAHs may have an aliphatic component, as revealed by the detection in many UIE sources of the aliphatic C–H stretching feature at 3.4 μm. The ratio of the observed intensity of the 3.4 μm feature to that of the 3.3 μm aromatic C–H feature allows one to estimate the aliphatic fraction of the UIE carriers. This requires knowledge of the intrinsic oscillator strengths of the 3.3 μm aromatic C–H stretch (A{sub 3.3}) and the 3.4 μm aliphatic C–H stretch (A{sub 3.4}). Lacking experimental data on A{sub 3.3} and A{sub 3.4} for the UIE candidate materials, one often has to rely on quantum-chemical computations. Although the second-order Møller–Plesset (MP2) perturbation theory with a large basis set is more accurate than the B3LYP density functional theory, MP2 is computationally very demanding and impractical for large molecules. Based on methylated PAHs, we show here that, by scaling the band strengths computed at an inexpensive level (e.g., B3LYP/6-31G*), we are able to obtain band strengths as accurate as those computed at far more expensive levels (e.g., MP2/6-311+G(3df,3pd)). We calculate the model spectra of methylated PAHs and their cations excited by starlight of different spectral shapes and intensities. We find that (I{sub 3.4}/I{sub 3.3}){sub mod}, the ratio of the model intensity of the 3.4 μm feature to that of the 3.3 μm feature, is insensitive to the spectral shape and intensity of the exciting starlight. We derive a straightforward relation for determining the aliphatic fraction of the UIE carriers (i.e., the ratio of the number of C atoms in aliphatic units N{sub C,ali} to that in aromatic rings N{sub C,aro}) from the observed band ratios (I{sub 3.4}/I{sub 3.3}){sub obs}: N{sub C,ali}/N{sub C,aro}≈0.57×(I{sub 3.4}/I{sub 3.3}){sub obs} for neutrals and N{sub C,ali}/N{sub C,aro}≈0.26×(I{sub 3.4}/I{sub 3.3}){sub obs} for cations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Rupture Dynamics Simulations of Shallow Crustal Earthquakes on Reverse Slip Faults

The main goal of this study was to perform dynamic rupture simulations in order constrain the characterization of kinematic rupture models implemented in techniques for simulating strong ground motion for crustal earthquakes. First, we investigated the rupture process of the 2008 Iwate-Miyagi Nairiku earthquake by developing a dynamic rupture model on a reverse fault using a trial-and-error technique that produced a slip distribution and near-fault ground motion that matched the recorded ones. The simulations were performed in the frequency range 0-2 Hz, using a 3D staggered grid finite-difference method and a linear slip weakening friction law. Constrained by the observed slip distribution and consistent with dynamic rupture models, the derived kinematic rupture model of the Iwate-Miyagi Nairiku earthquake contains areas with relatively large slip rate, representing strong motion generation areas, set against lower amplitude heterogeneous background slip, and a relatively low slip rate in the weak zone of the top-most crust (upper 3km). Second, we performed rupture dynamics modeling to constrain shallow slip characterization in rupture models for strike-slip crustal earthquakes. The objective was to establish general rules about the characterization of slip rate function and slip at shallow depths and in the strong motion generation areas (SMGAs). The simulations of spontaneous rupture were performed in the frequency range 0-2.0Hz, using a 3D staggered-grid finite-difference method and a layer over half-space 1D crustal velocity model with a minimum shear-wave velocity of 2.8 km/s. In order to account for changes in material ductility and reduction of stress drop, observed in the shallow crust (upper 3-5 km), and the transition from ductile state to brittle state in the upper seismogenic zone, in our stress models we included a shallow weak zone (<4km). In this zone the stress drop was set to zero at the free surface and gradually increased with depth, while the slip weakening distance was set to 75 cm at the free surface and decreased to 50 cm at the base of the weak zone. As in the case of reverse faulting during the Iwate-Miyagi Nairiku earthquake, from these computations we found a systematic change in the shape of the slip-rate function, from Kostrov-type in the deeper part of the fault to a more symmetric cosine-type in the upper few kilometers, near the free-surface. Moreover, the average slip duration in the weak zone, with respect to slip duration in the deeper parts of the fault, increases by at most a factor of 1.5. We found a systematic and gradual change in the shape of the slip-rate function from Kostrov-type in the asperity areas (SMGAs), to more symmetric cosine-type in the upper few km near the free-surface, on the long period motion generation area (LMGA). The effective rise time in the LMGA, with respect to that in the SMGAs, increases by at most a factor of 2. Effective rise time is the time difference between the time at which the slip rate drops to a level that is equal to 25% of its peak and the onset time of the signal. In addition, the slip in the LMGA located above the SMGAs is almost the same as the one in the SMGAs, and about 1.5 times larger than the average slip.

58 GEOSCIENCES↗
DOE OSTI2015

Correlation consistent basis sets for actinides. I. The Th and U atoms

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

ESS-DIVE Reporting Format for Location Metadata

The ESS-DIVE location metadata reporting format provides instructions and templates for reporting a minimum set of metadata for discrete point locations in geographic space represented by x, y, and z coordinates. This format was created based on a need for earth and environmental science researchers to more consistently provide metadata about locations where they conduct studies. To create the format, we incorporated elements from ESS-DIVE’s community reporting formats as well as 12 additional data standards or other data resources (e.g., databases, data systems, or repositories). In the template, we ask researchers to indicate unique locations using Location IDs and indicate hierarchies of locations through parent location IDs. We also provide additional optional fields for researchers to indicate how they measured the point location and the date and time that the location was first used as a research siteThis dataset contains support documentation for the reporting format (README.md and instructions.md), a terminology guide (guide.md), a crosswalk indicating how this reporting format relates to existing standards and data resources (Location_metadata_crosswalk.csv), a data dictionary (dd.csv), file-level metadata (flmd.csv), and the location metadata templates in both CSV (Location_metadata_template.csv) and Excel formats (Location_metadata_template.xlsx).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Low-Cost, High-Performance Carbon Fiber for Compressed Natural Gas Storage Tanks (Final Technical Report – Down Select Report)

The aim of this project is to reduce the cost of Type IV, carbon fiber (CF) composite overwrap compressed gas storage tanks by reducing the cost of CF and CF composites. The project team worked to reduce the cost of CF by exploring and testing opportunities for a low-cost alternative precursor material for CF production to supplant market-dominant and costly polyacrylonitrile (PAN). Concurrently, the team aimed to reduce the cost of the tanks at the composite level by improving the interfacial adhesion between the fibers and the matrix resin through the incorporation of low-cost nanoparticles recycled from waste materials, which would reduce the volume of costly CF required to achieve the same tank performance. At the end of the first year, the project team selected mesophase pitch as the primary precursor candidate from a field of materials based on the superior mechanical performance and cost-saving potential. During the second year, the team produced CFs derived from mesophase pitch achieving an average tensile strength of 365.6 ksi and average tensile modulus of 40.74 Msi. Facility availability for spinning and converting these fibers at greater scale has hindered scale-up demonstration, but the team has identified opportunities to conduct this work in the near term. Cost modeling shows that these mesophase pitch-derived CFs can be up to 40% less expensive than PAN-derived CFs due to the lower cost of the feedstock material, higher throughput, greater conversion yield, and lower cost spinning method and compared to PAN. Additionally, the team has demonstrated at lab-scale that nanoparticle coating CFs can significantly increase the interfacial shear strength and load transfer efficiency of CFs in a matrix. Single filament pull-out testing showed a 27% average increase in max interfacial shear strength due to this coating. A continuous method of applying these coatings to a tow of CF has been developed for scale-up. 26 m tows of coated CFs were produced using this system and formed into composite ring samples for ASTM ring burst testing. Issues with the testing protocol have limited assessment of these results. A prototype Type IV tank was designed to meet ANSI HGV2 standards, and the design criteria set out by DOE, using the CF properties developed by the team paired with a proprietary resin matrix, a polyamide liner, and aluminum end bosses. The tank weighs 153.1 kg and with a total capacity of 5.8 kg H2 (5.6 kg usable), which yields a gravimetric capacity of 1.17 kWh/kg. Cost modeling predicts that the tank will have a projected cost of $15.73/kWh. Tank performance modeling does not include considerations for fiber-matrix load transfer efficiency improvements offered by nanoparticle coating method.

08 HYDROGEN↗
DOE OSTI2025

Terra-Populus v0.1: A Python Library for LandScan High-Definition Population Analysis and Modeling

The terra-populus library is designed for use by the LandScan HD technical team, offering a streamlined set of tools for generating and updating LandScan HD datasets from foundational building-level data, referred to as 'molecules,' provided by the building-level attribution team. This document serves as the primary technical documentation for terra-populus. Version 0.1 of the library includes the core modeling components necessary for LandScan HD production. It enables the generation of the LandScan HD Baseline dataset as well as corresponding confidence measures for the occupancy rates used. Parameters have been included for incorporating damaged building indicators and changes in population, to faciliate the creation of rapid updates for LandScan HD. Future iterations of terra-populus will introduce tools for creating a confidence index, and quantifying and propagating uncertainty, facilitating the creation of probabilistic LandScan HD outputs. This report provides an overview of the tools available in the library and the corresponding code implementations. One of the key advancements implemented in terra-populus is a redefinition of the atomic modeling unit for LandScan HD. Traditionally, the LandScan HD vector analytical framework has generated population estimates at the building sub-component (molecule) level. However, terra-populus adopts a building-level modeling approach. This shift is an operational decision aimed at aligning LandScan HD outputs with confidence measures, which are computed and validated at the building level (confidence measures are not included in this version of terra-populus, aside from those associated with the occupancy rates). Additional advancements to the LandScan HD modeling, as implemented by terra-populus, include a minimum population value parameter and an auto assignment of building floor counts. The population minimum value was implemented to prevent buildings and subsequent LandScan HD pixels that contained small values that may not rasterize in production. An 'auto' value has been included as a method for dealing with buildings lacking floor count information, where it is the average floor count of all other buildings with a residential building use type tag. The logic behind this is to remain consistent with the current logic employed for dealing with building use type null instances, where a null use type is defaulted to residential since it is the most common building type. The auto logic is intended to apply the most common building floor count of the most common type of buildings. The tools provided in terra-populus represent a significant step forward in improving the efficiency, reproducibility, and transparency of the LandScan HD modeling process. As the library evolves, it will continue to serve as a foundational resource for high-resolution population modeling.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2019

Solvent Hold Tank Sample Results for MCU-19-2-3-4 (January 2019), MCU-19-83-84-85 (February 2019), MCU-19-208-209-210 (March 2019) and MCU-19-138-139-140 (March special trim): Quarterly Report

A trend summary of three sets of Solvent Hold Tank (SHT) monthly samples (MCU-19-2-3-4, MCU-19-83-84-85, MCU-19-208-209-210); and a set from a special trim (MCU-19-138-139-140) are reported. Most of the conclusions are based on the March SHT sample (MCU-18-208-209-210). Analyses of the March SHT sample (MCU-19-208-209-210) indicated that the Modifier (Cs-7SB) and the Extractant (MaxCalix) concentrations were below their nominal recommended concentrations (169,000 mg/L and 46,900 mg/L, respectively) by 3% and 6%, respectively. The Suppressor (N,N’,N”–tris(3,7-dimethyloctyl)guanidine or TiDG) concentration has increased since the January 2019 measurement to 1141 mg/L, which is above the minimum recommended concentration (479 mg/L). These new concentrations are consistent with the concentrations observed when MCU was fully operational in 2016. The Semi-Volatile Organic Analysis (SVOA) did not detect any impurities. However, the Fourier Transform Hydrogen Nuclear Magnetic Resonance (FT-HNMR) analysis detected presence of phthalates at a few ppm. The impurity concentration was highest in the January sample and consistently detected in the February and March samples (but always registered as a few ppm or less). Another impurity observed in the samples was mercury. Based on the March SHT sample, up to 25 ± 5 micrograms of mercury per mL of solvent was detected (as the average of the Direct Mercury Analysis (DMA) and X-Ray Fluorescence (XRF) methods). The higher mercury concentration in the solvent (as determined in the last three-monthly samples) is possibly due to the higher mercury concentration in Salt Batches 9 and 10. The gamma concentration (~2.55E5 dpm/mL) measured in the March 2019 SHT samples was consistent with previous values observed when MCU was operating continuously (for example, between December 2016 and January 2017). Statistical analysis of the different analytical methods detected a bias (a statistical difference at 5% level) between the FT-HNMR and HPLC methods when measuring the MaxCalix and Modifier concentration; the FT-HNMR gave a higher concentration possibly due to peak overlapping in the measured data. A bias was also detected when measuring total mercury by the DMA method versus the XRF method with the XRF method reported higher mercury concentrations. The laboratory will continue to monitor the quality of the solvent for any new impurities or degradation of the solvent components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

High-Resolution Comonomer Sequencing of Blocky Brominated Syndiotactic Polystyrene Copolymers Using 13C NMR Spectroscopy and Computer Simulations

This work demonstrates the first high-resolution comonomer sequencing of Blocky brominated syndiotactic polystyrene (sPS-co-sPS-Br) copolymers based on pentad assign- ments of the quaternary carbon region of the nuclear magnetic resonance spectrum. Copolymers containing p-bromostyrene (Br-Sty) units were prepared in matched sets using postpolymerization bromination methods carried out in the heterogeneous gel state (Blocky) and homogeneous solution state (Random). Quantitative information from the quaternary carbon spectra, heteronuclear multiple bond correlation spectroscopy, electronic structure calculations, and simulated statistically random copolymers was correlated to confirm the carbon resonance assignments for all 20 possible pentad comonomer sequences. Using the experimental pentad sequence prevalences, a computer code was developed to simulate chains with microstructures typical of each sample as a means to visually represent the copolymer blockiness with quantitative precision. Based on the microstructure and distribution of run lengths in these chains, the simulations revealed that the Blocky copolymers contain a high degree of blockiness. By comparing the run lengths in the simulated chains to the average number of styrene units in a crystalline segment of sPS (found by small-angle X-ray scattering), copolymer crystallizability was predicted. For the simulated Blocky B-21% (21 mol % Br-Sty) chain, the probability of randomly selecting a styrene unit in a crystallizable block was 25.8%, while that in the simulated Random R-18% was zero, in excellent agreement with the experimental crystallization behavior measured by differential scanning calorimetry. Additionally, these predictions confirmed that the simulated chains accurately represent the ensemble of chains in their respective copolymer samples. Furthermore, each simulated Blocky chain contained one or more long sPS blocks that paralleled the measured 38-40 styrene units spanning a crystalline segment within the sPS/CCl4 gel. This finding affirmed that the long sPS segments originated from the precise lamellar structure within the heterogeneous gel morphology (i.e., block length is correlated with lamellar thickness). Overall, the ability to tailor the copolymer microstructure through control of the semicrystalline gel morphology opens the door to synthesizing ordered copolymers by postpolymerization functionalization processes with unprecedented levels of compositional control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Packages of Distributed Energy Technologies Demonstrating Demand Flexibility at Community Scale

The combination of increased electric load growth across all sectors, deferred electrical infrastructure investment, and other factors resulting in variable electric power supply, has created technical challenges to maintaining a resilient and reliable grid. Many federal, regional, and local efforts are in play to modernize the electric grid, including advancing building technologies and distributed energy resources (DERs) that are utilizing smarter controls to become responsive to both occupant and grid needs. This report reviews ten pilot projects demonstrating how groups of buildings combined with behind-the-meter (BTM) DERs such as electric vehicle (EV) charging, battery storage, flexible HVAC and domestic hot water systems, and photovoltaic systems can reliably and cost effectively provide grid services. Each of the ten pilot projects aim to deliver both energy efficiency and demand flexibility (DF) while supporting load growth. The ten demonstration teams are piloting flexible DER packages across diverse communities of residential and commercial buildings to address a variety of regional grid needs. The outcomes of these pilot projects will be used to inform future scaling through utility program development. This paper characterizes the ten teams, showcasing the decision-making process used by each group to develop their packages (Section 2), the grid services they plan to deliver (Section 3), the types of DER packages selected for deployment within building sectors (Section 4) and trends between building sector, DER types, and grid services In order to achieve community scale benefits, the pilot projects must utilize aggregated control mechanisms for coordinating buildings and DERs together. Several types of coordinated control architectures have evolved amongst the teams, influenced by use type, existing market conditions, and integration type. Three coordinated controls architectures have been characterized, highlighting their use cases, benefits, challenges, and tradeoffs in their design. These insights can aid utilities, control vendors, and developers in scaling community-level energy systems (Paul, 2024). Ultimately, the technology packages selected by the ten teams will be coordinated to provide power system services, also known as grid services. Insights from these demonstrations will be useful for grid operators, regulators, aggregators and other stakeholders as they look to deploy demand flexible resources as grid services in the future. The grid services that each team is targeting for demonstration are described in Section 3 and Section 4. Methods for evaluating the grid services have been described in the paper Metrics for Evaluating Grid Service Provision from Communities of Grid-interactive and Efficient Buildings and other DER (MacDonald, 2023). To identify technology packages for demonstration, Section 2 shows that project teams used a range of analysis approaches, including building energy modeling, AMI data analysis, cost-benefit frameworks, and utility pilot data. Some teams emphasized technical modeling to quantify grid impacts and demand reduction potential, while others prioritized economic evaluations, stakeholder input, or exploratory pilots to inform deployment decisions. This diversity reflects the need to tailor selection methods to project goals, available data, and organizational context. Section 5 discusses trends between the DER technologies deployed and the grid service provisions from each team. Residential buildings (multifamily and single family) lean towards technologies that enhance energy efficiency (e.g. weatherization upgrades, smart thermostats) and onsite power generation integration (e.g. solar PV). Commercial building demonstrations prioritize technologies that ensure operational reliability (e.g. battery storage) and centralized energy management systems and optimization solutions. Teams that are deploying controllable storage-based technologies are more likely to provide grid services that require a near real-time response. Teams incorporating load shifting technologies like smart thermostats with HEMs are likely to include energy markets participation and customer bill management offerings. Campus demonstrations are adopting diverse sets of DERs to emphasize renewable generation, paired with centralized control. This section also describes technologies that were considered during project planning but ultimately excluded from final deployment. These demonstrations reveal that effective DER package design should be tailored to building type, customer segment, and construction vintage. Multifamily buildings benefit from centralized HVAC upgrades and supervisory controls, while single-family homes are well-suited for individualized technologies like solar, storage, and smart home energy monitors. Commercial and campus settings prioritize EMIS integration and load optimization. New construction enables cost-effective integration of DER-ready infrastructure, whereas retrofits require deployments aligned with owner and tenant value streams. For utility program planners, early coordination with developers and building owners, paired with segmented and modular program offerings, can improve adoption, scalability, and grid impact.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

In vivo evaluation of an adaptive resuscitation controller using whole blood and crystalloid infusates for hemorrhagic shock

Introduction Hemorrhage remains the leading cause of preventable death on the battlefield. The most effective means to increase survivability is early hemorrhage control and fluid resuscitation. Unfortunately, fluid resuscitation requires constant adjustments to ensure casualty is properly managed, which is often not feasible in the pre-hospital setting. In this study, we showed how an adaptive closed-loop controller for hemorrhage resuscitation can be used to automate hemodynamic management using a swine hemorrhagic shock injury model. Methods The adaptive resuscitation controller (ARC) was previously developed to track pressure–volume responsiveness in real time and adjust its infusion rate to reach the target mean arterial pressure (MAP). Swine while maintained under a surgical plane of anesthesia and analgesia underwent a splenectomy, followed by two hemorrhage and resuscitation events. For the first resuscitation event, hemorrhage was induced to reduce the MAP to 35 mmHg until arterial lactate reached 4 mmol/L. The ARC system then infused whole blood (WB) to reach the target MAP and maintained the subject using crystalloids for 120 min. For the second resuscitation event, the subjects were hemorrhaged again but resuscitated using only crystalloid infusion to reach the target MAP and 120-min maintenance. Results The ARC was effective at WB resuscitation, reaching the target MAP in 2.0 ± 1.0 min. The median performance error was 1.1% ± 4.6%, and target overshoot was 14.4% ± 7.0% of the target MAP. The ARC maintained all animals throughout the 120 min maintenance period. For the second crystalloid-based resuscitation, ARC required a longer time to reach the target MAP, at an average rise time of 4.3 ± 4.0 min. However, target overshoot was reduced to 8.4% ± 7.3% of the target MAP. Much higher flow rates were required to maintain the target MAP during the second resuscitation event than during the first resuscitation event. Discussion The ARC was able to rapidly reach and maintain the target MAP effectively. However, this sometimes required large volumes of fluid as the ARC’s only goal was to reach the target MAP. Further clinical insight is needed regarding the preferred aggression level to achieve the target MAP. In conclusion, the ARC was successful in its programmed objective of reaching and maintaining the target MAP for extended periods of time in vivo , a critical next step toward improving hemorrhage treatment in the pre-hospital environment.

Snider, Eric J.↗
DOE OSTI2017

Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were obtained. • An experimental (theoretical) indirect gap of 3.5 (3.25) eV is predicted. • Heavy electrons and anisotropic holes rule the conductivity. • Ti-O bond lengths and charge states probably cause oxygen reactivity variations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Characterization of Fresh Nuclear Fuel using Time-Of-Flight Neutrons

Neutrons offer excellent characterization capabilities for nuclear fuels and can provide non-destructive insight on micro structure, chemistry and crystallographic phase. Measurements are possible at reactors or pulsed sources, but the inherent energy resolution implicit at pulsed sources offers unique opportunities. Recent advances in 2D neutron detection enabled new capabilities of material characterization using neutron imaging and tomography for nuclear materials. Moreover, time-of-flight (TOF) neutron measurements can enable isotope specific tomography by deriving isotope densities from transmission spectra exhibiting neutron resonances, which are recorded for each pixel. Tomographic algorithms allow 3D reconstructions of the spatial distribution of isotopes, density and features in typical fuel pellet samples. The ability to select radiographs for different energies allows characterizing samples which are opaque for thermal neutrons, such as enriched fuels or fuels containing plutonium, by selecting epi-thermal neutron energies and by knowledge of the total neutron cross sections of the constituents, isotopic enrichment levels can be determined. Nuclear cross sections are typically not calculated directly and databases such as the Evaluated Nuclear Data File (ENDF) database provide this information with cross sections determined by standardized experimental measurements, such as neutron transmission measurements for individual isotopes. Utilizing the information in the ENDF database, the 'inverse' problem can be solved by assuming cross section parameters to be known parameters and areal densities can be determined. This work presents recent advances at the Los Alamos Neutron Science Center (LANSCE) facility at Los Alamos National Laboratory (LANL), which provides the infrastructure to handle radioactive samples, in the development of fuel characterization with TOF neutrons. Examples include recent work on prototype accident tolerant nuclear fuels (ATF). The potential application of these techniques for nondestructive examination of irradiated fuel is under consideration. Non-destructive access to materials features for specimens embedded in containers, particularly for hazardous samples, such as a radioactive nuclear fuel, is indispensable to characterize and ultimately license new fuel forms. Energy-resolve neutron imaging is a new tool for this research field. The results reported here present a new imaging technique, setting a milestone in the capabilities of measuring non-destructively absolute quantities of physical properties. The enabling physics behind this new technique are nuclear resonances. We have demonstrated how absolute areal densities can be extracted from radiographs utilizing pulsed neutron sources. This technique provides information that is otherwise difficult and costly to obtain. In the case of nuclear fuels, the results from energy-dispersive neutron imaging may guide destructive examination of irradiated fuel. This summery does not describe recent analysis, which is ongoing. Particularly, the implementation of calibration standards has improved the determination of enrichment levels without additional calibration. The analysis of the samples was performed with full tomographic reconstructions for isotope specific data and presents a first approach in absolute isotope specific 3D reconstruction. This work was predominantly funded by and received substantial support from the Fuel Cycle R and D program at Los Alamos National Laboratory. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

A cost-benefit analysis of a pellet boiler with electrostatic precipitator versus conventional biomass technology: A case study of an institutional boiler in Syracuse, New York

Background: Biomass facilities have received increasing attention as a strategy to increase the use of renewable fuels and decrease greenhouse gas emissions from the electric generation and heating sectors, but these facilities can potentially increase local air pollution and associated health effects. Comparing the economic costs and public health benefits of alternative biomass fuel, heating technology, and pollution control technology options provides decision-makers with the necessary information to make optimal choices in a given location. Methods: For a case study of a combined heat and power biomass facility in Syracuse, New York, we used stack testing to estimate emissions of fine particulate matter (PM{sub 2.5}) for both the deployed technology (staged combustion pellet boiler with an electrostatic precipitator) and a conventional alternative (wood chip stoker boiler with a multicyclone). We used the atmospheric dispersion model AERMOD to calculate the contribution of either fuel-technology configuration to ambient primary PM{sub 2.5} in a 10 km×10 km region surrounding the facility, and we quantified the incremental contribution to population mortality and morbidity. We assigned economic values to health outcomes and compared the health benefits of the lower-emitting technology with the incremental costs. Results: In total, the incremental annualized cost of the lower-emitting pellet boiler was $190,000 greater, driven by a greater cost of the pellet fuel and pollution control technology, offset in part by reduced fuel storage costs. PM{sub 2.5} emissions were a factor of 23 lower with the pellet boiler with electrostatic precipitator, with corresponding differences in contributions to ambient primary PM{sub 2.5} concentrations. The monetary value of the public health benefits of selecting the pellet-fired boiler technology with electrostatic precipitator was $1.7 million annually, greatly exceeding the differential costs even when accounting for uncertainties. Our analyses also showed complex spatial patterns of health benefits given non-uniform age distributions and air pollution levels. Conclusions: The incremental investment in a lower-emitting staged combustion pellet boiler with an electrostatic precipitator was well justified by the population health improvements over the conventional wood chip technology with a multicyclone, even given the focus on only primary PM{sub 2.5} within a small spatial domain. Our analytical framework could be generalized to other settings to inform optimal strategies for proposed new facilities or populations. - Highlights: • PM{sub 2.5} emissions vary greatly across alternative biomass fuels and technologies. • A pellet boiler had a factor of 23 lower emissions than a conventional alternative. • The incremental annualized cost of the lower-emitting technology was $190,000. • The monetary value of annual health benefits of reduced emissions was $1.7 million. • Our analytical framework provides insight about optimal biomass technologies.

09 BIOMASS FUELS↗
DOE OSTI2026

Semi-Analytical Hierarchical Bayesian Inference of Nonlinear Model Structure in Stochastic Dynamics: Applied to Compartmental Models of Infectious Diseases

A Bayesian computational framework for parsimonious inference in stochastic nonlinear dynamical systems is presented. This framework enables the concurrent estimation of system states, time-varying parameters, time-invariant parameters, and the optimal sparsity structure of the model parameters. Because differential equation-based models are often simplified mechanistic or phenomenological representations, robust inference from noisy measurement data requires explicit treatment of model error and uncertainty. Model error and time-varying parameters can be represented as random processes, enabling inference while making minimal assumptions about the underlying sources of discrepancy and variability. Adopting stochastic differential equation representations affords the model significant flexibility, but can also render it susceptible to overfitting during statistical inversion, where the inferred model may track noise rather than the underlying signal. To alleviate the effects of overfitting and to enable the discovery of the optimal sparse representation of the time-invariant parameters, a Bayesian sparse learning algorithm is embedded within the framework. This sparse learning framework adopts an approximate hierarchical Bayesian setting defined by a series of semi-analytical expressions. The model structure inference framework is validated using a stochastic compartmental model for tracking and forecasting active cases of an infectious disease. Compartmental models describe population-level infectious disease dynamics through interactions among population fractions grouped by disease state. Mathematically, such models consist of a system of coupled ordinary differential equations. This example adopts an expressive compartmental model that includes multiple possible interactions between disease states, motivated by early uncertainty surrounding COVID-19 reinfection dynamics and their implications for long-term epidemic forecasting. The sparse learning exercise permits the inference of a priori unknown epidemiological dynamics from simulated public health data, discovering the nested compartmental model that optimizes the trade-off between average data-fit and model complexity. It is shown that inducing sparsity among the model parameters eliminates redundant interactions between compartments, equivalently revealing the optimal coupling structure between differential equations.

97 MATHEMATICS AND COMPUTING↗