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DOE OSTI2026

Python-EPICS RF Conditioning Automatic Control System at the Spallation Neutron Source

The RF Test Facility (RFTF) at the Spallation Neutron Source (SNS) is used for the conditioning of RF compo-nents such as ceramic vacuum windows and power cou-plers prior to their installation in the H- ion linear accel-erator. This process exposes components to high-power RF fields and thermal cycling to improve performance and remove surface impurities. To automate and optimize this process, a Python-based EPICS control system was developed alongside targeted hardware upgrades. The system enables real-time monitoring and control of RF power levels, temperature, and vacuum pressure. A user-friendly graphical interface was implemented using CS-Studio (Phoebus), allowing operators to adjust parameters and collect data efficiently. The system integrates a High-Power Protection Module (HPM) for interlocks based on vacuum and arc detection, ensuring safe operation. These upgrades have significantly improved the efficiency, accuracy, and safety of RF conditioning at the SNS RFTF. This paper describes the updated RF conditioning sys-tem, highlighting the software and hardware develop-ments and their application in support of the Proton Pow-er Upgrade (PPU) project.

Lee, Sung-Woo [ORNL] (ORCID:000000030915835X)↗

DOE OSTI2022

The Ethanol–Ethyl Acetate System as a Biogenic Hydrogen Carrier

Liquid organic hydrogen carriers will likely be a key element of a future hydrogen economy by enabling the storage and transport of large quantities of hydrogen. Ethanol is a liquid organic hydrogen carrier that is readily available from biological resources, which undergoes a reversible reaction to yield hydrogen and ethyl acetate. The objective of the present study is to obtain a better understanding of the thermodynamic and environmental suitability of the ethanol–ethyl acetate cycle for hydrogen storage applications. The analysis covers three aspects: thermodynamics of the chemical reaction, energy balance of the process, and a first‐order assessment of greenhouse gas emissions. Thermodynamics of the reaction are characterized by a standard Gibbs energy of reaction close to zero which allows the reaction to be shifted between hydrogenation and dehydrogenation within a moderate window of temperature and pressure conditions. The energy demand for dehydrogenation is comparatively small, resulting in an overall system efficiency of 88%. A life cycle greenhouse gas analysis over a 20‐year storage system lifetime gives a carbon intensity of 7.0 kg‐CO 2eq /kg‐H 2 delivered. These results indicate that the ethanol–ethyl acetate system has considerable promise as a hydrogen carrier and should be the subject of further research.

08 HYDROGEN↗

DOE OSTI2024

Ambient energy for buildings: Beyond energy efficiency

The following Key Messages comprise the salient findings of this study: 1. Ambient energy (from sun, air, ground, and sky) can heat and cool buildings; provide hot water, ventilation and daylighting; dry clothes; and cook food. These services account for about three-quarters of building energy consumption and a third of total US demand. Biophilic design (direct and indirect connections with nature) is an intrinsic adjunct to ambient energy systems, and improves wellness and human performance. 2. The current strategy of electrification and energy efficiency for buildings will not meet our climate goals, because the transition to an all-renewable electric grid is too slow. Widespread adoption of ambient energy is needed. Solar-heated buildings also flatten the seasonal demand for electricity compared to all-electric buildings, reducing required production capacity and long-term energy storage. In addition, ambient-conditioned buildings improve resilience by remaining livable during power outages. 3. National policies, incentives, and marketing should be enacted to promote ambient energy use. Federal administrative priorities should reflect the importance of ambient energy for buildings. Use of ambient energy should be encouraged through existing and new building codes and standards. 4. Ambient energy system design tools are needed for architects, engineers, builders, building scientists, realtors, appraisers, and consumers. PVWatts is used over 100 million times per year for photovoltaic system design. A similar, simple, and accessible tool for ambient design is crucial. 5. Training on ambient energy is needed throughout secondary, post-secondary, and continuing education for workforce development. Currently, only about 10% of colleges teach courses on passive heating and cooling systems. 6. Ambient-conditioned buildings should be demonstrated in all US climate zones. Performance should be monitored and reported, with quantitative case studies made widely available. 7. While current technology is sufficient to build high-performance ambient buildings now, research is needed to develop new technologies to harness ambient energy more effectively and more economically. Such advancements will facilitate adoption of ambient energy technologies in a wider range of buildings, including retrofits. Examples include windows with much lower thermal losses, use of the building shell as thermal storage, alternative light-weight thermal storage systems, sky radiation cooling systems, automated controls for solar gains and passive cooling, and ground coupling.

14 SOLAR ENERGY↗

DOE OSTI2019

Novel design and diagnostics improvements for increased production capacity and improved reliability at the Los Alamos Isotope Production Facility

The Isotope Production Facility (IPF) at Los Alamos National Laboratory (LANL) is used to produce an array of isotopes for medical, global security, and research applications with an intense beam of protons supplied by the linear accelerator at the Los Alamos Neutron Science Center (LANSCE). An Accelerator Improvement Project (AIP) was recently conducted at IPF to improve facility reliability and reduce programmatic risk while increasing general isotope production capacity and flexibility. This was accomplished through the installation of an improved beam window assembly, more robust beam diagnostics, an active and adjustable collimator, and a new beam rastering system. This paper will highlight the four exciting innovations and how they were designed, validated, and installed in parallel as well as the significant operational advantages they provide to IPF. Key experiments and the increased currents achieved in routine production runs demonstrating the enhanced capability from the AIP will be presented. As a result, the most notable capability enhancements include irradiations with beam currents ranging from 100 nA experimental runs up to 300 μA on routine production targets and utilization of a range of cylindrical target diameters.

100 MeV protons↗

DOE OSTI2025

Prolonging All-Optical Molecular Electron Spin Coherence in the Tissue Transparency Window

Coherent electron spin states within paramagnetic molecules hold significant potential for microscopic quantum sensing. However, all-optical coherence measurements amenable to high spatial and temporal resolution under ambient conditions remain a significant challenge. Here we conduct room-temperature, picosecond time-resolved Faraday ellipticity/rotation (TRFE/R) measurements of the electron spin decoherence time T 2 * in [IrBr 6 ] 2- . Decoherence is strongly sensitive to solution phase viscosity, pointing to molecular tumbling as an important decoherence mechanism. Accordingly, immobilization of [IrBr 6 ] 2- molecules in thin polymer films results in an order-of-magnitude increase in coherence lifetime and significantly greater magnetic field sensitivity. Here, by tuning energies of ligand-to-metal charge transfer (LMCT) states, TRFE/R enables spin initialization and readout in the tissue transparency window, paving the way toward all-optical, ultrafast molecular electron spin coherence imaging in biological systems.

Electron paramagnetic resonance spectroscopy↗

DOE OSTI2025

Li + (ionophore) nanoclusters engineered aqueous/non-aqueous biphasic electrolyte solutions for high-potential lithium-based batteries

The use of aqueous/non-aqueous biphasic electrolyte solutions in Li-based battery systems circumvents the limitations of poor reductive stability of aqueous electrolyte solutions, broadening their electrochemical stability window. However, aqueous/non-aqueous electrolytes suffer from biphasic mixing and high impedance when Li ions cross the biphasic interface. Here we propose the use of 12-crown-4 (12C4) and tetraglyme (G4) as lithium ionophores to form Li + (ionophore) nanoclusters in both non-aqueous and aqueous phases to overcome the interface challenges in biphasic electrolytes. The Li + (ionophore) nanoclusters have the H 2 O-excluding inner Li + solvation structure in non-polar 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether (TTE), allowing fast charge transport across the biphasic interface without solvent mixing or water shuttling. Further, a tailored electrolyte formulation comprising the lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt, 12C4, TTE and H 2 O solvents (labelled LiTFSI-12C4@TTE/H 2 O) demonstrates low impedance (2.7 Ω cm -2 ) at the TTE/H 2 O interface and enabling 2,000 cycles of prelithiated graphite||LiFePO 4 coin cells at 850 mA g -1 with an average Coulombic efficiency of 99.8%. Single-layer 22.5 mAh Li||LiMn 2 O 4 pouch cells using LiTFSI-12C4@TTE/H 2 O electrolyte with G4 delivered a stable discharge capacity of about 1.3 mAh cm -2 for 80 cycles at 0.5 mA cm -2 .

25 ENERGY STORAGE↗

DOE OSTI2022

INITIAL STUDIES OF CAVITY FAULT PREDICTION AT JEFFERSON LABORATORY

The Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Laboratory is a CW recirculating linac that utilizes over 400 superconducting radio-frequency (SRF) cavities to accelerate electrons up to 12 GeV through 5-passes. Recent work has shown that, given RF signals from a cavity during a fault as input, machine learning approaches can accurately classify the fault type. In this paper we report on initial results of predicting a fault onset using only data prior to the failure event. A data set was constructed using time-series data immediately before a fault (’unstable’) and 1.5 seconds prior to a fault (’stable’) gathered from over 5,000 saved fault events. The data was used to train a binary classifier. The results gave key insights into the behavior of several fault types and provided motivation to investigate whether data prior to a failure event could also predict the type of fault. We discuss our method using a sliding window approach and report on initial results. Recent modifications to the low-level RF control system will provide access to streaming signals and we outline a path forward for leveraging deep learning on streaming data

Vidyaratne, Lasitha↗

DOE OSTI2021

INITIAL STUDIES OF CAVITY FAULT PREDICTION AT JEFFERSON LABORATORY

Vidyaratne, Lasitha↗

DOE OSTI2020

Method for active sensor signal optimization

A system and method for optimizing a fiber optic sensor by properly clocking or rotationally orienting a window with a fiber optic focuser. This method may include shining light through the focuser into the window and receiving with a reflectometer a first reflection from a first surface of the window and a second reflection from a second surface of the window. Next, the method may include calculating a delta of intensities between the first and second reflections, and then rotating an orientation of the window to a next rotational orientation. The steps of rotating the orientation of the window, receiving reflections, and calculating their delta may be repeated any plurality of times to solve for a plurality of deltas. Then, the method may include the steps of determining which one of the deltas is the largest and fixing the window to the focuser at a rotational orientation associated therewith.

42 ENGINEERING↗

DOE OSTI2020

An Experimental Feasibility Study on Applying Neutron Tomography to Encapsulated Spent Nuclear Fuel - 20050

Visual inspection makes easier to ensure the integrity and safety of spent nuclear fuel (SNF) than any classical techniques. Various classical techniques have been applied but there are no reliable methods to qualitatively and quantitatively verify spent fuel in dry storage. Thus, the present authors have developed the prototype safeguards apparatus for dry storage employing the array of He-4 gas scintillation detectors (S670E, Arktis Radiation Detectors Ltd., Switzerland), newly designed to simultaneously measure thermal and fast neutrons without any moderators. The S670E detector has a cylindrical shape with a diameter of 52 mm and active length of 600 mm (total length: 875 mm). The detector is filled by He-4 gas with an approximate pressure of 180 bar for fast neutron detection, and its inner wall is coated by Li-6 for thermal neutron detection. The scintillation lights generated via Li-6 nuclear reaction and elastic scattering are collected by 24 SiPMs linearly paired at the center of the detector. The detector delivers a TTL (Transistor-Transistor Logic) output for pulse readout and UART (Universal Asynchronous Receiver Transmitter) for device control. In order to assess feasibility of the apparatus, an experimental system has been designed, built, and optimized via computational studies. Cf-252 neutron sources and linearly arrayed detectors, working as a single detector, were occupied for this study due to the difficulties in working with SNF. The laboratory scale cask (diameter: 0.67 m, height: 1.5 m), minimized by a factor of 10 compared to the actual thickness of a commercial TN-32 cask, was also manufactured. The detector array was designed to rotate the lab-scale cask and obtain 36 image profiles at every 10 degrees. All profiles were aligned in single frame image called a sinogram, and the cross-sectional image was then fabricated by the inverse radon transform algorithm. These experiments have been repeated with different configurations and numbers of sources. Some gamma-ray sources were also measured with neutron sources in order to distinguish between neutron and gamma-ray pulses. Basically, a He-4 detector is designed to run on Linux OS so it is difficult to directly apply to Windows-based equipment widely used in S. Korea. Therefore, a new data acquisition board working on Windows OS was designed and built. The board mainly consists of FPGA (Field Programmable Gate Array) and SoC (System on Chip) for TTL pulse readout, sorting measured data, and transferring data to a user interface. In conclusion, the tomographic system at lab-scale has shown considerable potential to detect a partial or gross defect of encapsulated assemblies in dry storage. Next steps of this study will be to 1) repeatedly carry out experiments to demonstrate scientific reliability and validity, and 2) numerically integrate signals with weight factors to enhance the image quality since the suggested system based on passive interrogation method requires longer measurement time. Finally, the system will apply to a commercial dry storage phased out soon in S. Korea. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2023

Sensor Anomaly Detection for Nuclear Reactor Systems Utilizing Linear Regression and K-Means Unsupervised Machine Learning

Nuclear reactors and related systems are becoming increasingly complex due to advancing technologies in next-generation power reactors. This increased complexity necessitates enhanced automation and data management capabilities. To successfully realize autonomous systems, methods must be developed to handle vast volumes of data and effectively distinguish anomalous data from noise and expected data. While impressive models utilizing digital twins and similar approaches are under development, here we propose a simplified model for analyzing fundamental methods and techniques. Initially, we created a general dataset by using initial data from PCTRAN in order to represent ideal steady-state conditions. We then inserted anomalies based on prevalent sensor anomaly types (e.g., point anomalies, linear drift, and downward deviations), along with unusual anomalies such as exponential drift and upward deviations. To detect anomalies, we developed a program that employs data partitioning and linear regression to preprocess and filter the anomalous data. A K-Means machine learning (ML) method was then applied to separate and count the data within the anomalous partition. The results from all datasets—apart from exponential growth—demonstrated positive outcomes, with each returning multiple instances of greaterthan-95% accuracy. We conducted further investigations using Idaho National Laboratory’s RAVEN software to perform a sensitivity analysis on the input variables (R 2 Tolerance, Slope Tolerance, and Window Size) and found that the output variables (Accuracy and Time) were most sensitive to the Window Size. Despite the promising results published, further development is required to effectively apply these methods to nuclear systems. Nevertheless, the strengths of this approach are evident and hold promise for future applications in the field.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Grid Service Values of Generic Marginal Building Flexibility in Modeled 2030 U.S. Power Systems

The datasets include the capacity, energy, and ancillary service values of a marginal kilowatt-hour (kWh) of generic, daily, shiftable building flexibility as a presumed market entrant in the 2030 U.S. power systems. The results should be interpreted along with the caveats listed in "Valuation of Building Flexibility: Grid Service Value for Initial Market Entrants in Projected 2030 United States Power Systems", which also documents the methods used for the study. The factors examined in the study include: grid scenario, region, original usage hour in the day (local time), and building flexibility parameters - efficiency, dissipation, and shifting window include max pre-shift and max post-shift. Filenames in the datasets: The filenames contain information on the grid scenario, and the building flexibility efficiency and dissipation. For example: MidCase_2030_efficiency1.25_dissipation0.05_value.csv contains all results under Mid RE 2020, efficiency = 1.25, and dissipation = 0.05. * MidCase = Mid RE Each .csv file contains: region: The location of the building flexibility, aligned with U.S. Energy Information Administration (EIA) National Energy Modeling System (NEMS) Electricity Market Module regions. max_pre_shift: Part of building flexibility shifting window parameter, indicates the max number of hours the building flexibility can shift earlier. max_post_shift: Part of building flexibility shifting window parameter, indicates the max number of hours the building flexibility can shift later. local_datetime: Original datetime of 1kWh of building energy consumption. local_orig_h: Original usage hour (1-24) of building energy consumption, ignores daylight saving. local_shift_to: The datetime to when building energy consumption shifts, if shifting happens. If no shifting occurs, this cell is left blank. energy: Net energy value of energy shifting. capacity: Net capacity value of energy shifting. shifting_value: Net energy plus capacity value of energy shifting. spin: Spin reserve value at the original datetime of consumption. flex: Flexible reserve value at the original datetime of consumption. reg: Regulation reserve value at the original datetime of consumption. total_profit: Assuming the building flexibility is capable of providing energy, capacity, and ancillary services, total profit is the maximum value of energy shifting value, spin reserve value, flexible reserve value, and regulation reserve value - one of the four choices at any given hour - because we do not allow its value to be double-counted.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

A windowed mean trajectory approximation for condensed phase dynamics

We propose a trajectory-based quasi-classical method for approximating dynamics in condensed phase systems. Building upon the previously developed optimized mean trajectory approximation that has been used to compute linear and nonlinear spectra, we borrow some ideas from filtering trajectory methods to obtain a novel semiclassical method for the dynamical propagation of density matrices. This new approximation is tested rigorously against standard multistate electronic models, spin-boson models, and models of the Fenna–Matthews–Olson complex. For dissipative systems, the current method is significantly better or as good as many other semiclassical methods available, especially at low temperatures and for off-diagonal density matrix elements, whereas for scattering models, the current method bears similar limitations as mean-field propagation schemes. All results are tested against the numerically exact hierarchical equations of motion method. In conclusion, the new method shows excellent agreement across various parameter regimes with numerically exact results, highlighting the robustness and accuracy of our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Interface flux recovery framework for constructing partitioned heterogeneous time-integration methods

A common approach for the development of partitioned schemes employing different time integrators on different subdomains is to lag the coupling terms in time. This can lead to accuracy issues, especially in multistage methods. Here, in this article, we present a novel framework for partitioned heterogeneous time-integration methods, which allows the coupling of arbitrary multistage and multistep methods without reducing their order of accuracy. At the core of our approach are accurate estimates of the interface flux obtained from the Schur complement of an auxiliary monolithic system. We use these estimates to construct a polynomial-in-time approximation of the interface flux over the current time coupling window. This approximation provides the interface boundary conditions necessary to decouple the subdomain problems at any point within the coupling window. In so doing our framework enables a flexible choice of time-integrators for the individual subproblems without compromising the time-accuracy at the coupled problem level. This feature is the main distinction between our framework and other approaches. To demonstrate the framework, we construct a family of partitioned heterogeneous time-integration methods, combining multistage and multistep methods, for a simplified tracer transport component of the coupled air-sea system in Earth system models. We report numerical tests evaluating accuracy and flux conservation for different pairs of time-integrators from the explicit Runge-Kutta and Adams-Moulton families.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Thermally Responsive Hydrogels for Passive Temperature Regulation under Direct Sunlight

By spontaneously emitting midinfrared radiation to outer space through the atmospheric window and reflecting sunlight, daytime radiative coolers achieve notable passive cooling performance. However, existing daytime radiative cooling systems generally lack the ability to adaptively switch between heating and cooling states based on ambient conditions. Herein a passive thermal regulation system that features a temperature‐dependent switchable solar reflectance from 0.05 (low temperature) to 0.8 (high temperature) is presented. This, along with a ≈0.95 midinfrared emittance, it enables automatic switching between radiative cooling and solar heating. Switchablity is enabled using a poly( N ‐isopropylacrylamide) (PNIPAM) hydrogel which exhibits high solar scattering above its tunable lower critical solution temperature (LCST) and transparency below its LCST. The lower part of the hydrogel is loaded with graphite to absorb solar energy in the heating state. In testing under sunny and partly cloudy outside conditions, this system maintains a temperature close to the set LCST.

Xie, Dajie↗

DOE OSTI2020

Electrolyte Engineering for Efficient Electrochemical Nitrate Reduction to Ammonia on a Titanium Electrode

Nitrates from agricultural runoff and industrial waste streams are a notorious waste product and hazardous pollutant. Traditional electrochemical water remediation approaches aim to solve this problem by converting nitrates to environmentally benign N 2 while minimizing the production of environmentally hazardous side products such as ammonia and nitrous oxide in a process known as “denitrification”. We modify this concept and outline an opportunity to optimize the conversion of nitrates into ammonia, which is also a key commodity product used as a fertilizer, potential fuel, and chemical precursor. The electrochemical conversion of nitrates to ammonia recycles the fixed nitrogen and offers an appealing and supplementary alternative to the energy- and resource-intensive Haber-Bosch process. In this study, we investigated the effect of varying electrochemical conditions (pH, nitrate concentration, and applied potential) on the selective reduction of nitrate to ammonia at a titanium cathode. We observed that high concentrations of both protons and nitrate ions are needed to achieve high selectivity, reaching a peak of 82% Faradaic efficiency to ammonia at an applied potential of -1 V versus RHE and a partial current density to NH 3 of -22 mA/cm 2 , using 0.4 M [NO 3 – ] at pH ~0.77. The Ti electrode, as a poor hydrogen evolution catalyst with notable corrosion resistance, provides a large window of operating conditions to achieve high selectivity in the reduction of nitrate anions. Stability of the system was evaluated, and we found a high Faradaic efficiency throughout the course of an 8 h experiment. After electrochemical testing, titanium hydride was observed at the cathode surface. We also show a preliminary technoeconomic study, indicating that it may be feasible to employ an electrochemical strategy for the production of ammonium nitrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

On two nucleons near unitarity with perturbative pions

We explore the impact of perturbative pions on the Unitarity Expansion in the two-nucleon S-waves of Chiral Effective Field Theory at next-to-next-to leading order (N 2 LO). Pion exchange explicitly breaks the nontrivial fixed point’s universality, i.e. invariance of S waves under both conformal and Wigner’s combined SU(4) spin–isospin transformations. On the other hand, Unitarity explicitly breaks chiral symmetry. The two seem incompatible in their respective exact-symmetry limits. χEFT with Perturbative Pions in the Unitarity Expansion resolves the apparent conflict in the Unitarity Window (phase shifts 45° ≲ δ(k) ≲ 135°), i.e. around momenta most relevant for low-energy nuclear systems. Its only LO scale is the scattering momentum; NLO adds only scattering length, effective range and non-iterated one-pion exchange (OPE); and N 2 LO only once-iterated OPE. Agreement in the 1 S 0 channel is very good.

Chiral symmetry↗

DOE OSTI2021

SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 2 (Lowest Temperature Extracted Protein Coordinate Trajectories)

Protein-only trajectories of the lowest-temperature window (310K) extracted from temperature replica-exchange molecular dynamics simulations of 23 different SARS CoV-2 systems, including S Protein ACE2-receptor binding-domain, MPro, PLPro, NSP3 ADRP (X-domain/macrodomain/phosphatase), NSP15 (endoribonuclease), NSP9, NSP10, NSP16, and N-protein N-terminus. Systems were prepared with charmm-gui and simulated using the GROMACS simulation software suite. Trajectories are provided in compressed dcd format with accompanying coordinate/topology files in pdb and psf formats. This data supplements the data release, DOI: 10.13139/OLCF/1650650 ('SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)')

59 BASIC BIOLOGICAL SCIENCES↗