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DOE OSTI2021

Direct Air Capture of CO2 (DAC) [Tech Snapshot]

Researchers at Los Alamos have extensive capabilities in design, testing and optimization of: (1) new capture materials based on membrane separation, amine and other solvent and sorbent separation, and porous materials; (2) biological capture methods, particularly algae and plants; (3) full-scale systems using science-based virtual learning; and (4) system performance under specific meteorological conditions, impacts of CO2 capture via atmospheric data and simulations, and availability of energy and storage capacity. The goal for Los Alamos is advancing our physical technologies and engineered systems approaches from the development phase to a minimal viable product in the energy sector for commercial purposes. Los Alamos is seeking strategic commercialization partners to work with us in advancing these capabilities and technologies for commercial viability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

High Fidelity Modeling of WELL58-32 DFITS

Between 2017 and 2019, a series of injection tests were performed at pilot vertical well 58-32 at the Utah FORGE site. These injection activities were conducted in three distinct zones, isolated with packers and bridge plugs during the tests. Zone 1 consists of an open-hole section at the toe of the well, whereas Zones 2 and 3 are three-meter long cased and perforated sections. Several injection cycles were conducted in each zone. A detailed description of the geology of the FORGE site, of well 58-32 and of all injection cycles can be found in (Xing et al., 2020). The injection cycles included Diagnostic Fracture Injection Tests (DFITs). DFITs comprise two primary stages: an injection (pump-in) phase, where controlled fluid injection is employed to create a small hydraulic fracture in the surrounding rock, followed by a shut-in phase, where injection ceases, allowing observation of the formation’s pressure response. Utilizing methodologies such as the G-function analysis, DFITs provide valuable insights, including fracture closure pressure and the Instantaneous Shut-in Pressure (ISIP) and can be employed to estimate the minimum horizontal stress.

42 ENGINEERING↗
DOE OSTI2021

Compaction of crushed salt for safe containment – overview of the KOMPASS project

Abstract. In Germany, rock salt formations are possible host rock candidates for a repository for heat-emitting radioactive waste. The safety concept of a repository in salt bases on a multibarrier system consisting mainly of the geological barrier salt and geotechnical seals ensuring safe containment. Crushed salt will be used for backfilling of cavities and sealing measures in drifts and shafts due to its favourable properties and its easy availability (mined-off material). The creep of the rock salt leads to crushed salt compaction with time. Thereby, the crushed salts' porosity is reduced from the initial porosity of 30 %–40 % to a value comparable to the porosity of undisturbed rock salt (≤1 %). In such low porosity ranges, technical impermeability is assumed. The compaction behaviour of crushed salt is rather complex and involves several coupled THM processes (Kröhn et al., 2017; Hansen et al., 2014). It is influenced by internal properties like humidity and grain size distribution, as well as boundary conditions such as temperature, compaction rate or stress state. However, the current process understanding has some important gaps referring to the material behaviour, experimental database and numerical modelling. It needs to be extended and validated, especially in the low porosity range. The objective of the KOMPASS project was development of methods and strategies for the reduction of deficits in the prediction of crushed salt compaction leading to an improvement of the prognosis quality. Key results are as follows (KOMPASS Phase 1, 2020): selection of an easily available and permanently producible synthetic crushed salt mixture, acting as a reference material for generic investigations; development and proof of different techniques for producing pre-compacted samples for further investigations; establishment of a tool of microstructure investigation methods to demonstrate the comparability of grain structures of pre-compacted samples with in-situ compacted material for future investigations; execution of various laboratory experiments using pre-compacted samples, e.g. long-term creep tests which deliver reliable information about time- and stress-dependent compaction behaviour; development of a complex experimental investigation strategy to derive necessary model parameters considering individual functional dependencies. Its technical feasibility was successfully verified; benchmarking with various existing numerical models using datasets from three different triaxial long-term tests. The result was not entirely satisfactory; however, the number of influencing factors is small and further validation work has to be done. Overall, the KOMPASS project has made significant progress in the approaches to solving the outstanding question, building the basis for further investigations.

Friedenberg, Larissa↗
DOE OSTI2026

Higher Efficiency, Demand Flexible Refrigerator with On-Demand Micro-Vibrational De-icing Technology

Refrigerator technology has advanced significantly over the last couple of decades. Today’s refrigerators use only about 25% of the energy that was required to power models built in 1975. Even as they continually improve efficiency to meet standards, refrigerators have increased in size by almost 20%, added energy-consuming features such as through-the-door ice, and provide more benefits than ever before. However, a few challenges and technology gaps are preventing further improvement of the demand responsiveness and efficiency of the refrigerators. One of the major technology gaps in existing refrigerators is their outdated de-icing process. When the evaporator generates frost, an old-fashioned resistive heating element melts the ice. Most refrigerators have a timed defrost cycle, rather than an active system that could monitor the state of the frost. In these systems, not only is the precious electricity used at its least efficient form of conversion (direct conversion of electricity to heat), but also all the latent heat associated with the ice is wasted during the melting process. On top of that, the refrigerator needs to work harder to pull the temperature down after defrosting, and, last but not least, the food quality is severely impacted by the temperature swings during the defrost cycle. According to a study, the EU alone wastes 89 million tons of food in the supply chain every year. Any temperature swing during defrosting (about 6F according to Emerson for low-temperature cases) can negatively impact the shelf life of meat and other products for multiple days. All these issues can happen during the peak demand time of the electric grid. Unlike the conventional systems, the proposed novel advanced micro-vibrational deicing process uses no heat for defrosting. Instead, it uses the micro vibrations generated by a piezoelectric or vibration-generating module to mechanically break ice from the heat exchanger almost instantaneously. The project titled “Higher Efficiency, Demand Flexible Refrigerator with On-Demand Micro-Vibrational De-icing Technology, performed by Ultrasonic Technology Solutions, LLC (UTS) of Knoxville, TN, in collaboration with Emerson (now Copeland), represents the final phase of a multi-year effort funded under the U.S. Department of Energy’s Building Technologies Office (BTO) BENEFIT FOA 2020. Initiated on October 1, 2021, and completed after a nine-month no-cost extension ending September 30, 2025, this project aimed to develop and validate a novel micro-vibrational mechanical defrosting system, achieving more than 25% improvement in defrosting energy efficiency over conventional baseline defrosting technologies. Over sixteen quarters, the project advanced from fundamental ice-mechanical characterization and prototype development to full-scale system integration and validation. Initial efforts established project management infrastructure and characterized ice adhesion properties, followed by the design and fabrication of early aluminum-based prototypes for resonance frequency testing. Subsequent quarters saw rapid technical progression, including the identification of optimal piezoelectric and motor-based vibration mechanisms, the demonstration of effective de-icing over 6x6-inch aluminum surfaces. The team achieved its Go/No-Go milestone by exceeding the 25% energy-efficiency improvement target—reaching up to 3,340% under optimized conditions—and later confirmed that motor-driven systems offered superior performance and energy efficiency compared to piezoelectric alternatives. Continued refinement led to the development of amplifier systems on printed circuit boards, improved control and instrumentation hardware, and integration into full-scale heat exchanger (HX) prototypes at both UTS and Copeland facilities. Multiple vibration-mounting studies and frost-growth experiments guided mechanical optimization and noise-mitigation strategies, achieving a 17.5 dB reduction in sound pressure level and verifying robust mechanical performance. Advanced analyses, including modal and harmonic simulations, established a quantitative understanding of vibrational behavior and de-icing efficiency across >1000 cm² systems. The final project phase successfully demonstrated scalable integration within reach-in and chest freezer prototypes, confirmed >25% efficiency improvements in large-area systems, and completed a comprehensive business model and scale-up strategy identifying electric defrost systems as the primary beachhead market. The culmination of this DOE-supported effort establishes micro-vibrational defrosting as a viable, high-efficiency, low-noise, and demand-flexible de-icing technology, paving the way for commercial deployment and broader application in next-generation refrigeration systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Final Report – Cooperative Research and Development Agreement between National Energy Technology Laboratory and Solar Turbines Incorporated

The National Energy Technology Laboratory is developing the Raman Gas Analyzer (RGA) to be a fast, non-destructive instrument for on-line measurement of gas composition. The RGA prototype has been demonstrated to have an extremely fast response (<1 second) multi-gas analysis capability. All but the noble gases are Raman active, but Raman interaction is weak with gas phase substances. The RGA uses a reflectively lined capillary as the optical cell in a patented configuration, providing both a small sample volume for fast gas exchange, and a much greater Raman signal collection than traditional instrument configurations. This allows very fast measurement of fuel gases (hydrogen, methane, ethane, propane) as well as other common industrial gases (including CO, CO2, N2, O2, H2O). The RGA provides a new enabling technology for faster, smarter process control based on the chemical composition of the gases in the process, such as improving fuel flexibility and efficiency for power generation systems. NETL has constructed a field prototype of the RGA to test the instrument performance in various applications in fossil energy. Through this CRADA, the RGA prototype operation was tested using hydrocarbon mixtures and hydrogen on a combustor test rig for potential use in gas turbine engine testing. The testing was performed at the Solar Turbines Incorporated Harbor Drive facility in downtown San Diego, CA on December 3-7, 2018. The RGA was installed outside a combustor test bay, with a ¼" sample line connected from a point shortly upstream of the test combustor. The combustion test building online gas chromatograph reported analysis of a sample every 6 minutes. During testing, seven test conditions of pure gas or gas mixtures were supplied to a pressurized combustion test rig. A sample of the fuel gas was continuously analyzed using the RGA with a 1 second measurement and reporting time. For each test condition, once the steady condition was reached, the composition of the gas from the RGA measurements is reported, along with the expected composition from the flow meters, and the composition reported by the online gas chromatograph (GC). During this testing, the real-time measurement capability of the RGA was readily apparent. The composition changes occurring in real-time could be followed and observed to correspond to combustion behavior changes on the video monitor at the operator station. The largest concentration species were tracked well through the tests; however, from comparison of the RGA one-second data with the GC steady-state points, it appears the RGA had some difficulty with quantifying hydrocarbon mixtures, especially when some of the hydrocarbons were at low concentration. The difficulty was particularly noted for ethane and butane in these tests. The NETL team intends to address this in 2019. Moderate concentrations of nitrogen, carbon dioxide, and hydrogen (>10%) were readily observed in the spectral data and quantified closely to the GC measurements. While calibration data for propylene was collected in preparation for this testing, it was not observed during the testing, even when the test conditions had high concentrations of propane.

Source record↗
DOE OSTI2023

Crustal and uppermost mantle structure near the Gloria Fault, North Atlantic, from ocean bottom seismometer surface wave observations

SUMMARY In this work, we present both 1-D and 3-D shear wave velocity (Vs) models of the oceanic crust and uppermost mantle below the Deep OCean Test ARray area, located ∼ 70 km north of the central section of the Gloria Fault, in the eastern North-Atlantic Ocean. The velocity models are inferred from the dispersion of surface waves recorded on ocean bottom seismometers. Dispersion measurements are obtained from the analysis of ambient seismic noise at short periods (< 14 s) and teleseismic surface waves at long periods (> 14 s) using the two-station method. The 1-D Vs model is inferred from the joint inversion of Rayleigh wave phase velocities and Love wave group and phase velocities. The 3-D tomographic model is obtained by inversion of 2-D Love wave group velocity maps as a function of depth, further constrained by the average of Love wave phase velocities obtained from ambient noise (4–9 s) and the average Rayleigh and Love wave phase velocities calculated from teleseismic data (14–44 s). The 1-D Vs model shows a sediment layer with a low velocity of 1.05 km s−1, similar to previous studies in the region. Below the sediments, we find an oceanic crust with velocities ranging from 3.3 to 4.5 km s−1. The model reaches an unusually high velocity of 4.9 km s−1 in a 20 km thick layer at depths between 16 and 36 km. We interpret this fast velocity layer as indicative of the presence of harzburgite, a residue of enhanced melting that might have been formed by the proximity between the Mid-Atlantic Ridge and the Azores mantle plume. At greater depths the velocity decreases, forming a low-velocity zone that reaches a minimum at ∼ 70 km depth, which we interpret as the maximum depth for the lithosphere–asthenosphere boundary. The 3-D model shows a structure that is mostly horizontally layered, with Vs isocontours at 3.5–4.5 km s−1 highlighting oscillations of the crustal structure with wavelengths of ∼25–30 km. These oscillations may be due to changes in the rate of mantle upwelling and magma supply rate.

Pinzón, Juan I. (ORCID:0000000338078068)↗
DOE OSTI2018

Detection of polarized gamma-ray emission from the Crab nebula with the Hitomi Soft Gamma-ray Detector

In this study, we present the results from the Hitomi Soft Gamma-ray Detector (SGD) observation of the Crab nebula. The main part of SGD is a Compton camera, which in addition to being a spectrometer, is capable of measuring polarization of gamma-ray photons. The Crab nebula is one of the brightest X-ray/gamma-ray sources on the sky, and the only source from which polarized X-ray photons have been detected. SGD observed the Crab nebula during the initial test observation phase of Hitomi. We performed data analysis of the SGD observation, SGD background estimation, and SGD Monte Carlo simulations, and successfully detected polarized gamma-ray emission from the Crab nebula with only about 5 ks exposure time. The obtained polarization fraction of the phase-integrated Crab emission (sum of pulsar and nebula emissions) is (22.1% ± 10.6%), and the polarization angle is 110°.7 +13°.2/-13°.0 in the energy range of 60–160 keV (the errors correspond to the 1 σ deviation). The confidence level of the polarization detection was 99.3%. The polarization angle measured by SGD is about one sigma deviation with the projected spin axis of the pulsar, 124° .0 ± 0° .1.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Inversion Reduction Method for Real and Complex Distribution Feeder Models

We report the proliferation of distributed generation on distribution feeders triggers a large number of integration and planning studies. Further, the complexity of distribution feeder models, short simulation time steps, and long simulation horizons rapidly render studies computational burdensome. To mend this issue, we propose a methodology for reducing the number of nodes, loads, generators, line, and transformers of p-phase distribution feeders with unbalanced loads and generation, non-symmetric wire impedance, mutual coupling, shunt capacitance, and changes in voltage and phase. The methodology is derived on a constant power load assumption and employs a Gaussian elimination inversion technique to design the reduced feeder. Compared to previous work by the authors, the inversion reduction takes half the time and voltage errors after reduction are reduced by an order of magnitude. Using a snapshot simulation the reduction is tested on six additional publicly available feeders with a maximum voltage error 0.0075 p.u. regardless of feeder size or complexity, and typical errors on the order of 1 × 10 -4 p.u. Lastly, for a day long quasi-static time series simulation on the UCSD A feeder, errors are shown to increase with changes in loading when a large number of buses removed, but shows less variation for less than 85% of buses removed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Measurement of the infrared optical constants for spectral modeling: n and k values for (NH4)2SO4 via single-angle reflectance and ellipsometric methods

The optical constants n and k can be used to model infrared spectra, including refraction, absorption, reflectance, and emissivity, but obtaining reliable values for solid materials (pure or otherwise) presents a challenge: In the past, the best results for n and k have been obtained from bulk, homogeneous materials, free of defects. That is, materials where the Fresnel equations are operant since there is no light scattering. Since it is often not possible to obtain a pure macroscopic (crystalline) material, it may be possible to press the material into a (uniform, void-free) disk. We have recently been able to do this with ammonium sulfate powder and then measured the n & k values via two independent methods: 1) Ellipsometry - which measures the changes in amplitude and phase of light reflected from the material of interest as a function of wavelength and angle of incidence, and 2) Single angle specular reflectance with an FT spectrometer using a specular reflectance device within an FT instrument which measures the change in amplitude of light reflected from the material of interest as a function of wavelength and angle of incidence over a wide wavelength range. The quality of the derived n & k values was tested by generating the reflectance spectra of the pellet and comparing to the calculated to measured reflectance spectra of the pure material which has been previously published. The comparison to literature values showed good accuracy and good agreement, indicating promise to measure other materials by such methods.

ammonium sulfate↗
DOE OSTI2022

Atomic Force Microscope Active Optical Probe for Single-Molecule Imaging and Time-Resolved Optical Spectroscopy (DOE SBIR Phase II/IIA Final Report)

Actoprobe LLC reports on the results of its DOE SBIR Phase II/IIA project on the development of Atomic Force Microscope Active Optical Probe for Single-Molecule Imaging and Time-Resolved Optical Spectroscopy. While chemistry science and technology greatly benefit from Atomic Force Microscopy in surface characterization, time-resolved chemical imaging on the single-molecule level lags far behind. Current scanning probe microscopy only obtains information about mechanical but not optical/chemical properties. To address this problem, the Actoprobe LLC research team has proposed a novel class of Atomic Force Microscopy probes, Ultra-Fast Pulsed Active Atomic Force Microscopy Optical Probes (UFP AAOPs), that will allow ultrafast time-resolved optical and chemical imaging at the nanoscale. As envisioned, these unique optical probes will perform the functions of conventional Atomic Force Microscopy probes and, in addition, will simultaneously provide chemical information about molecular scale interactions. This innovation is accomplished by integrating an ultrafast pulsed Quantum Dot laser source into an Atomic Force Microscopy probe. This report describes our progress with the fabrication of an ultrafast micrometer-size semiconductor laser, based on “artificial atoms” - Quantum Dots, integrated with an Atomic Force Microscopy probe. In this Phase II/IIA project, we have demonstrated the feasibility of the UFP AAOP concept by fabricating a first prototype of the UFP AAOP. The excellent performance of the probe has been proven in terms of AFM and optical spatial resolution through rigorous tests. The UFP AAOP provides pulses with less than 4 ps duration and higher than 11 GHz repetition rate, and spatial resolution better than 300 nm at 1240 nm wavelength. Technically, it is possible to reduce the pulse width to less than 1 ps and to improve lateral resolution to ~ 0.5 nm, which implies the potential capability for the probe to characterize chemical compounds with single-molecule resolution. The UFP AAOP fabrication procedure has been developed for wafer-scale production of multiple devices, with the yield of the process estimated to be lower than 1% with the limited fabrication capabilities and equipment available for use in the research project. However, using high-volume production tools and special GaAs processing equipment, the yield can be significantly improved, theoretically to ~ 50%. Finally, economic feasibility and scale-up manufacturing potential were analyzed for UFP AAOP and found to be very promising. In summary, the Actoprobe team has successfully demonstrated the feasibility of the UFP AAOP concept.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SDSS J163459.82+204936.0: A RINGED INFRARED-LUMINOUS QUASAR WITH OUTFLOWS IN BOTH ABSORPTION AND EMISSION LINES

SDSS J163459.82+204936.0 is a local (z = 0.1293) infrared-luminous quasar with L {sub IR} = 10{sup 11.91} L{sub ⊙}. We present a detailed multiwavelength study of both the host galaxy and the nucleus. The host galaxy, appearing as an early-type galaxy in the optical images and spectra, demonstrates violent, obscured star formation activities with SFR ≈ 140 M{sub ⊙} yr{sup −1}, estimated from either the polycyclic aromatic hydrocarbon emission or IR luminosity. The optical to NIR spectra exhibit a blueshifted narrow cuspy component in Hβ, He i λλ5876, 10830, and other emission lines consistently with an offset velocity of ≈900 km s{sup −1}, as well as additional blueshifting phenomena in high-ionization lines (e.g., a blueshifted broad component of He i λ10830 and the bulk blueshifting of [O iii]λ5007), while there exist blueshifted broad absorption lines (BALs) in Na i D and He i λλ3889, 10830, indicative of the active galactic nucleus outflows producing BALs and emission lines. Constrained mutually by the several BALs in the photoionization simulations with Cloudy, the physical properties of the absorption line outflow are derived as follows: density 10{sup 4} < n {sub H} ≲ 10{sup 5} cm{sup −3}, ionization parameter 10{sup −1.3} ≲ U ≲ 10{sup −0.7} , and column density 10{sup 22.5} ≲ N {sub H} ≲ 10{sup 22.9} cm{sup −2}, which are similar to those derived for the emission line outflows. This similarity suggests a common origin. Taking advantages of both the absorption lines and outflowing emission lines, we find that the outflow gas is located at a distance of ∼48–65 pc from the nucleus and that the kinetic luminosity of the outflow is 10{sup 44}–10{sup 46} erg s{sup −1}. J1634+2049 has a off-centered galactic ring on the scale of ∼30 kpc that is proved to be formed by a recent head-on collision by a nearby galaxy for which we spectroscopically measure the redshift. Thus, this quasar is a valuable object in the transitional phase emerging out of dust enshrouding as depicted by the co-evolution scenario invoking galaxy merger (or violent interaction) and quasar feedback. Its proximity enables our further observational investigations in detail (or tests) of the co-evolution paradigm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Novel Zwitterionic Polyurethane-in-Salt Electrolytes with High Ion Conductivity, Elasticity, and Adhesion for High-Performance Solid-State Lithium Metal Batteries

This study presents a novel polymer-in-salt (PIS) zwitterionic polyurethane-based solid polymer electrolyte (zPU-SPE) that offers high ionic conductivity, strong interaction with electrodes, and excellent mechanical and electrochemical stabilities, making it promising for high-performance all solid-state lithium batteries (ASSLBs). The zPU-SPE exhibits remarkable lithium-ion (Li+) conductivity (3.7 × 10⁻⁴ S cm−1 at 25 °C), enabled by exceptionally high salt loading of up to 90 wt.% (12.6 molar ratio of Li salt to polymer unit) without phase separation. It addresses the limitations of conventional SPEs by combining high ionic conductivity with a Li+ transference number of 0.44, achieved through the incorporation of zwitterionic groups that enhance ion dissociation and transport. The high surface energy (338.4 J m−2) and elasticity ensure excellent adhesion to Li anodes, reducing interfacial resistance and ensuring uniform Li+ flux. When tested in Li||zPU||LiFePO₄ and Li||zPU||S/C cells, the zPU-SPE demonstrated remarkable cycling stability, retaining 76% capacity after 2000 cycles with the LiFePO4 cathode, and achieving 84% capacity retention after 300 cycles with the S/C cathode. Molecular simulations and a range of experimental characterizations confirm the superior structural organization of the zPU matrix, contributing to its outstanding electrochemical performance. The findings strongly suggest that zPU-SPE is a promising candidate for next-generation ASSLBs.

Wang, Kun↗
DOE OSTI2024

Nuclear Fuel and Pu Redox Studies from The Glenn T. Seaborg Institute at Idaho National Laboratory

The Glenn T. Seaborg Institute at Idaho National Laboratory (INL-GTSI) focuses on advancing fundamental research in the actinide sciences by providing unique opportunities to early career scientists and engineers to gain experience studying the actinide elements and their associated systems. The INL-GTSI is built from three focus areas that are based on the expertise and supporting infrastructure at INL and include solid state chemistry and physics, solution phase chemistry and physics, and forensic and isotope science. INL is the lead Laboratory for nuclear energy research and development in the U. S. and the research on nuclear fuels performed under the INL-GTSI gives good examples of solid state studies. Uranium-Molybdenum (U-Mo) alloys are leading fuel candidates for conversion of high performance research and test reactors to low-enriched fuels. During irradiation, generated fission gas accumulates into bubbles and self-organizes into a gas bubble superlattice (GBS) that effectively stores fission gases and inhibits fuel swelling. A study on the early self- organizing behavior of the GBS shows that not only grain boundaries but the interfaces between the U-Mo matrix and uranium carbide (UC) impurities are important to GBS formation.[1] In solution, understanding the complex redox behavior of plutonium in aqueous environments is critical for establishing optimized nuclear waste reprocessing solvent systems and storage tank environments. INL-GTSI researchers have produced an experimentally validated multi-scale model of the gamma radiation induced behavior of plutonium ions in concentrated aqueous HNO3 solutions.[2] Here, gamma radiation effected only minimal steady state changes in the redox distribution of the plutonium oxidation states. The redox cycling between Pu(IV) and Pu(III) is demonstrated to be mediated by the •OH/NO3• radical oxidation of Pu(III) and the H2O2/HNO3 driven reduction of Pu(IV). The INL-GTSI offers young researchers the unique chance to work directly with actinide bearing materials in a U. S. National Laboratory environment. Further topical areas of interest to the INL-GTSI include, but are not limited to, fundamental actinide properties, structure/property (electronic, magnetic, thermal) relations, actinide quantum criticality, f- electron interactions, electron correlations, computational studies, new phases, defect effects, interface interactions, isotope production and separation, forensic analytical chemistry, structure and dynamic properties of actinides in non-aqueous media, separations chemistry and kinetics for advanced nuclear fuel cycles, radiation effects, and innovative and advanced ligand design for complexation of the actinides.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

AMORE Mo-99 Spike Test Results

With funding from the National Nuclear Security Administrations Material Management and Minimization Office, Argonne National Laboratory (Argonne) is providing technical assistance to help accelerate the U.S. production of Mo-99 using a non-highly enriched uranium (non-HEU) source. A potential Mo-99 production pathway is by accelerator-initiated fissioning in a subcritical uranyl sulfate solution containing low enriched uranium (LEU). As part of the Argonne development effort, we are undertaking the AMORE (Argonne Molybdenum Research Experiment) project, which is essentially a pilot facility for all phases of Mo-99 production, recovery, and purification. Production of Mo-99 and other fission products in the subcritical target solution is initiated by putting an electron beam on a depleted uranium (DU) target; the fast neutrons produced in the DU target are thermalized and lead to fissioning of U-235. At the end of irradiation, Mo is recovered from the target solution and separated from uranium and most of the fission products by using a titania column. The Mo is stripped from the column with an alkaline solution. After acidification of the Mo product solution from the recovery column, the Mo is concentrated (and further purified) in a second titania column. The strip solution from the concentration column is then purified with the LEU Modified Cintichem process. A full description of the process can be found elsewhere [1–3]. The initial commissioning steps for the AMORE project include performing a Mo-99 spike test with pH 1 sulfuric acid in the target vessel without a beam on the target to demonstrate the initial Mo separation-and-recovery process, followed by the concentration column process. All glovebox operations were tested with cold solutions prior to performing the Mo-99 spike tests. Two Mo-99 spike tests with pH 1 sulfuric acid have been performed to date. Figure 1 shows the flow diagram for the remotely operated Mo-recovery system for the AMORE project. There are two separate pumps and flow paths for the acid and base operations. The system contains three sample ladders with eight sample loops per ladder for target mixing; column loading, including acid and water washes; and column stripping, including the final water wash.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

High Temperature Syngas Cleanup Technology Scale-up and Demonstration Project

Gasification is a technology for clean energy conversion of diverse feedstocks into a wide variety of useful products such as chemicals, fertilizers, fuels, electric power, and hydrogen. Existing technologies can be employed to clean the syngas from gasification processes to meet the demands of such applications, but they are expensive to build and operate and consume a significant fraction of overall parasitic energy requirements, thus lowering overall process efficiency. RTI International has developed a warm syngas desulfurization process (WDP) utilizing a transport-bed reactor design and a proprietary attrition-resistant, high-capacity solid sorbent with excellent performance replicated at lab, bench, and pilot scales. Results indicated that WDP technology can improve both efficiency and cost of gasification plants. The WDP technology achieved ~99.9% removal of total sulfur (as either H 2 S or COS) from coal-derived syngas at temperatures as high as 600°C and over a wide range of pressures (20-80 bar, pressure independent performance) and sulfur concentrations. Based on the success of these tests, RTI negotiated a cooperative agreement with the U.S. Department of Energy for precommercial testing of this technology at Tampa Electric Company’s Polk Power Station IGCC facility in Tampa, Florida. The project scope also included a sweet water-gas-shift process for hydrogen enrichment and an activated amine process for 90+% total carbon capture. Because the activated amine process provides some additional non-selective sulfur removal, the integration of these processes was expected to reduce overall sulfur in the syngas to sub-ppmv concentrations, suitable for most syngas applications. The overall objective of this project was to mitigate the technical risks associated with the scale up and integration of the WDP and carbon dioxide capture technologies, enabling subsequent commercial-scale demonstration. The warm syngas cleanup pre-commercial test unit was designed and constructed on schedule and under budget and was operated for approximately 1,500 total hours utilizing ~20% of the IGCC’s total syngas as feed (~1.5 MM scfh of dry syngas). The WDP system reduced total sulfur levels to ~10 ppmv (~99.9% removal) from raw syngas that contained as high as 14,000 ppmv of total sulfur. The integration of WDP with the activated amine process enabled further reduction of total sulfur in the final treated syngas to the anticipated sub-ppmv concentrations (>99.99% removal), suitable for stringent syngas applications such as chemicals, fertilizers, and fuels. Techno-economic assessments by RTI and by third parties indicate potential for significant (up to 50%) capital and operating cost reductions for the entire syngas cleanup block when WDP technology is integrated with a broad spectrum of conventional and emerging carbon capture or acid gas removal technologies. This final scientific/technical report covers the pre-FEED, FEED, EPC, commissioning, and operation phases of this project, as well as system performance results. In addition, the report addresses other parallel-funded R&D efforts focused on development and testing of trace contaminant removal process (TCRP) sorbents, a direct sulfur recovery process (DSRP), and a novel sorbent for warm carbon dioxide capture, as well as pre-FEED, FEED, and techno-economic studies to consider the potential benefit for use of WDP for polygeneration of electric power and ammonia/urea fertilizers.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Crystal Prediction and Design of Tunable Light Emission in BTB–Based Metal–Organic Frameworks

Metal-organic frameworks (MOFs) have recently been shown to exhibit unique mechanisms of luminescence based on charge transfer between structural units in the framework. These MOFs have the potential to be structural tuned for targeted emission with little or no metal participation. Here a computationally led, material design and synthesis methodology is presented that elucidates the mechanisms of light emission in interpenetrated structures comprised of metal centers (M = In, Ga, InGa, InEu) and BTB (1,3,5-Tris(4-carboxyphenyl)benzene) linkers, forming unique luminescent M-BTB MOF frameworks. Gas phase and periodic electronic structure calculations indicate that the intensity of the emission and the wavelength are overwhelmingly controlled by a combination of the number of interacting stacked linkers and their interatomic spacings, respectively. In the MOF, the ionic radii of the metal centers primarily control the expansion or shrinkage of the linker stacking distances. Experimentally, multiple M-BTB-based MOFs are synthesized and their photoluminescence was tested. Experiments validated the modeling by confirming that shifts in the crystal structure result in variations in light emission. Through this material design method, the mechanisms of tuning luminescence properties in interpenetrated M-BTB MOFs have been identified and applied to the design of MOFs with specific wavelength emission based on their structure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of electronic transport on electrochemical performance of (Cu,Mn) 3 O 4 solid oxide fuel cell cathodes

Alkaline Earth free spinel oxides provide a potential benefit over Sr-doped perovskite-based materials commonly used as electrodes in high-temperature electrochemical energy conversion devices, e.g., solid oxide fuel cells (SOFCs). Sr-segregation is a known issue leading to performance degradation. In this study, Cu x Mn 3-x O 4 (x = 1, 1.2, and 1.5) porous electrodes were examined as SOFC cathodes using electrochemical impedance spectroscopy to investigate the oxygen reduction reaction (ORR) kinetics in relation to the material's intrinsic conductivity, the extrinsic electrode structure, and the cell test design. Similar to the electronic conducting (La,Sr)MnO 3 SOFC cathodes, the ORR kinetics of Cu x Mn 3-x O 4 spinel electrodes was governed by the oxygen adsorption and diffusion at the particle surface as well as the charge transfer at the triple phase boundaries. The overall electrode polarization resistance was highly dependent on contact density with the metallic current collector, active material particle connectivity, electrode thickness, and the intrinsic electronic materials conductivity. Here, we describe the importance of effective electronic charge transport parallel to the electrode surface in maximizing the electrochemically active electrode volume and enhancing electrode performance. We discuss an approach to optimize cell and electrode design with respect to active materials properties. This aspect is critical to ensure reliable evaluation of new materials, since laboratory-scale button-cells typically exhibit a high degree of electrode microstructure (e.g. porosity, thickness) and electrical contact density variation from sample to sample.

(Cu,Mn)3O4↗
DOE OSTI2014

High-frequency thermal-electrical cycles for pyroelectric energy conversion

We report thermal to electrical energy conversion from a 150 nm thick BaTiO{sub 3} film using pyroelectric cycles at 1 kHz. A microfabricated platform enables temperature and electric field control with temporal resolution near 1 μs. The rapid electric field changes as high as 11 × 10{sup 5 }kV/cm-s, and temperature change rates as high as 6 × 10{sup 5 }K/s allow exploration of pyroelectric cycles in a previously unexplored operating regime. We investigated the effect of phase difference between electric field and temperature cycles, and electric field and temperature change rates on the electrical energy generated from thermal-electrical cycles based on the pyroelectric Ericsson cycle. Complete thermodynamic cycles are possible up to the highest cycle rates tested here, and the energy density varies significantly with phase shifts between temperature and electric field waveforms. This work could facilitate the design and operation of pyroelectric cycles at high cycle rates, and aid in the design of new pyroelectric systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗