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DOE OSTI2023

Electron scattering and neutrino physics

Abstract A thorough understanding of neutrino–nucleus scattering physics is crucial for the successful execution of the entire US neutrino physics program. Neutrino–nucleus interaction constitutes one of the biggest systematic uncertainties in neutrino experiments—both at intermediate energies affecting long-baseline deep underground neutrino experiment, as well as at low energies affecting coherent scattering neutrino program—and could well be the difference between achieving or missing discovery level precision. To this end, electron–nucleus scattering experiments provide vital information to test, assess and validate different nuclear models and event generators intended to test, assess and validate different nuclear models and event generators intended to be used in neutrino experiments. Similarly, for the low-energy neutrino program revolving around the coherent elastic neutrino–nucleus scattering (CEvNS) physics at stopped pion sources, such as at ORNL, the main source of uncertainty in the evaluation of the CEvNS cross section is driven by the underlying nuclear structure, embedded in the weak form factor, of the target nucleus. To this end, parity-violating electron scattering (PVES) experiments, utilizing polarized electron beams, provide vital model-independent information in determining weak form factors. This information is vital in achieving a percent level precision needed to disentangle new physics signals from the standard model expected CEvNS rate. In this white paper, we highlight connections between electron- and neutrino–nucleus scattering physics at energies ranging from 10 s of MeV to a few GeV, review the status of ongoing and planned electron scattering experiments, identify gaps, and lay out a path forward that benefits the neutrino community. We also highlight the systemic challenges with respect to the divide between the nuclear and high-energy physics communities and funding that presents additional hurdles in mobilizing these connections to the benefit of neutrino programs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

A consistent challenge for both new and expert practitioners of small-angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post-processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1989

Rain core structure statistics derived from radar and disdrometer measurements in the mid-Atlantic coast of the US

During a period spanning more than 5 years, low elevation radar measurements of rain were systematically obtained in the mid-Atlantic coast of the U.S. Drop size distribution measurements with a disdrometer were also acquired on the same rain days. The drop size data were utilized to convert the radar reflectivity factors to estimated rain rates for the respective rain days of operation. Applying high level algorithms to the rain data, core values of rain intensities were identified (peak rain rates), and families of rain rate isopleths analyzed. In particular, equicircle diameters of the family of isopleths enveloping peak rain intensities were statistically characterized. The presented results represents the analysis of two rain days, 12 radar scans, corresponding to 430 culled rain rate isopleths from an available data base of 22,000 contours, approximately 100 scans encompassing 17 rain days. The results presented show trends of the average rain rate vs. contour scale dimensions, and cumulative distributions of rain cell dimensions which belong to core families of precipitation.

Goldhirsh, Julius↗

DOE OSTI2024

Monitoring Redox Processes in Lithium-Ion Batteries by Laboratory-Scale Operando X-ray Emission Spectroscopy

Tracking changes in the chemical state of transition metals in alkali-ion batteries is crucial to understanding the redox chemistry during operation. X-ray absorption spectroscopy (XAS) is often used to follow the chemistry through observed changes in the chemical state and local atomic structure as a function of the state-of-charge (SoC) in batteries. In this study, we utilize an operando X-ray emission spectroscopy (XES) method to observe changes in the chemical state of active elements in batteries during operation. Operando XES and XAS were compared by using a laboratory-scale setup for four different battery systems: LiCoO 2 (LCO), Li[Ni 1/3 Co 1/3 Mn 1/3 ]O 2 (NMC111), Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 (NMC811), and LiFePO 4 (LFP) under a constant current charging the battery in 10 h (C/10 charge rate). We show that XES, despite narrower chemical shifts in comparison to XAS, allows us to fingerprint the battery SOC in real time. We further demonstrate that XES can be used to track the change in net spin of the probed atoms by analyzing changes in the emission peak shape. As a test case, the connection between net spin and the local chemical and structural environment was investigated by using XES and XAS in the case of electrochemically delithiated LCO in the range of 2–10% lithium removal.

25 ENERGY STORAGE↗

DOE OSTI2025

Sulfur Conversion to Donor‐Acceptor Ladder Polymer Networks through Mechanochemical Nucleophilic Aromatic Substitution for Efficient CO 2 Photoreduction

The development of synthetic methods capable of converting elemental sulfur into conjugated porous sulfur‐rich polymers remains a great challenge, although direct utilization of this readily available feedstock can significantly enrich its uses and circumvent environmental problems during sulfur storage. Here, we report herein mechanochemical (MC) nucleophilic aromatic substitution (S N Ar) that enables sulfur conversion into thianthrene‐bridged porous ladder polymer networks with dense donor‐acceptor (D−A) molecular junctions. We demonstrate that the key lies in the generation of bent thianthrene units through a solid‐state ball‐milling condensation reaction between 1,2‐dihaloarenes and elemental sulfur. We also show that the assembling of D−A structural motifs into porous networks affords efficient visible‐light‐driven photocatalytic reduction of carbon dioxide (CO 2 ) with water (H 2 O) vapor, in the absence of any additional photosensitizer, sacrificial agents or cocatalysts. Exceptional photoinduced charge separation along with boosted exciton dissociation results in a high‐performance of carbon monoxide (CO) production rate of 306.1 μmol g −1 h −1 with near 100 % CO selectivity, which is accompanied by H 2 O oxidation to O 2 , as confirmed by both experimental and theoretical results. We anticipate this novel MC S N Ar approach will advance processing techniques for direct sulfur utilization and facilitate new possibilities for the synthesis of D−A ladder polymer networks with promising potential in photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Concurrent Probabilistic Simulation of High Temperature Composite Structural Response

A computational structural/material analysis and design tool which would meet industry's future demand for expedience and reduced cost is presented. This unique software 'GENOA' is dedicated to parallel and high speed analysis to perform probabilistic evaluation of high temperature composite response of aerospace systems. The development is based on detailed integration and modification of diverse fields of specialized analysis techniques and mathematical models to combine their latest innovative capabilities into a commercially viable software package. The technique is specifically designed to exploit the availability of processors to perform computationally intense probabilistic analysis assessing uncertainties in structural reliability analysis and composite micromechanics. The primary objectives which were achieved in performing the development were: (1) Utilization of the power of parallel processing and static/dynamic load balancing optimization to make the complex simulation of structure, material and processing of high temperature composite affordable; (2) Computational integration and synchronization of probabilistic mathematics, structural/material mechanics and parallel computing; (3) Implementation of an innovative multi-level domain decomposition technique to identify the inherent parallelism, and increasing convergence rates through high- and low-level processor assignment; (4) Creating the framework for Portable Paralleled architecture for the machine independent Multi Instruction Multi Data, (MIMD), Single Instruction Multi Data (SIMD), hybrid and distributed workstation type of computers; and (5) Market evaluation. The results of Phase-2 effort provides a good basis for continuation and warrants Phase-3 government, and industry partnership.

Abdi, Frank↗

NASA NTRS2007

Ablation Modeling of Ares-I Upper State Thermal Protection System Using Thermal Desktop

The thermal protection system (TPS) for the Ares-I Upper Stage will be based on Space Transportation System External Tank (ET) and Solid Rocket Booster (SRB) heritage materials. These TPS materials were qualified via hot gas testing that simulated ascent and re-entry aerothermodynamic convective heating environments. From this data, the recession rates due to ablation were characterized and used in thermal modeling for sizing the thickness required to maintain structural substrate temperatures. At Marshall Space Flight Center (MSFC), the in-house code ABL is currently used to predict TPS ablation and substrate temperatures as a FORTRAN application integrated within SINDA/G. This paper describes a comparison of the new ablation utility in Thermal Desktop and SINDA/FLUINT with the heritage ABL code and empirical test data which serves as the validation of the Thermal Desktop software for use on the design of the Ares-I Upper Stage project.

Sharp, John R.↗

DOE OSTI2020

The Value of Information From Horizontal Distributed Acoustic Sensing Compared to Multicomponent Geophones Via Machine Learning

Abstract Faults play an important role in recharging many geothermal reservoirs, and seismic information can image the locations of these faults. The value of information (VOI) metric is used to objectively quantify and compare the value of two types of seismic receiver data via a machine learning approach. The demonstrated VOI methodology is novel by including spatial models from seismic data and obtaining the information statistics from machine learning. Our two-dimensional numerical experiments compare images created from sparsely spaced (80 m), two-component geophone sampling to high spatial resolution (1 m), single-component DAS. We used a three-fold cross validation of a U-Net convolutional neural networks to achieve average classification statistics. The results suggest that when horizontal sources are utilized, geophones and DAS identify reflectors and non-reflectors at roughly the same rate. The average F1 score for horizontal DAS is 0.939 and 0.931 for geophones. For images created from a vertical source, DAS performed marginally better (F1 = 0.919) than geophones (F1 = 0.877). Our transferrable methodology can provide guidance on which acquisition scenarios can improve images of important structures in the subsurface and present an efficient method for obtaining reliability statistics from high-dimensional, spatial data.

Energy & Fuels↗

DOE OSTI2026

Electric Utility Distribution Costs: Scoping Study on Trends, Drivers, and Possible Response Strategies [Slides]

This scoping study synthesizes information that will help stakeholders understand the scope, scale, and drivers of recent increases in investor-owned utility (IOU) expenditures on local distribution power grids, while providing regulators and other decision-makers with potential strategies to keep electricity bills down. The study includes five distinct components. Drawing first on data from FERC Form 1, it summarizes key trends in past and recent IOU distribution costs. Next, through a review of a sample of distribution-system plans, it characterizes material drivers of planned distribution expenditures. Ultimately, regulators must approve cost recovery for IOU expenditures, including those for the distribution system. The study therefore also: examines trends in utility requests and regulatory approvals related to changes in retail rates and return on equity; identifies areas where utility shareholder and customer incentives may be misaligned; and develops a menu of options that state regulators might consider to optimize distribution system expenditures. Some of the key findings include: - IOU distribution spending at a national level has grown by 6%/yr since 2014 in real dollar terms, 4x faster than in the prior 20 years and consisting mostly of capital (not operating) expenditure. - On a per-kWh basis, increases in IOU distribution costs since 2014 represent over 30% of the overall national-average increase in retail electricity rates. - Regional spending growth has ranged from 2-8%/yr, with larger estimated rate impacts in CAISO, then NYISO & ISO-NE, and then the Southeast, MISO & PJM (see figure). - Some utilities are planning for significantly increased distribution system spending. Planned spending on managing the existing system (asset replacement, safety & reliability, and resilience are all important drivers) exceeds that for capacity expansion. - IOU rate increase requests ($18 billion in 2025) and public utility commission (PUC) approval levels (average of 64% of requested amounts from 2021-2025) have recently hit multi-decadal highs. - PUCs in New England and the Southeast have recently approved a greater fraction of rate requests (>75%, on average) than in ther regions, while PUCs in California and the Southeast have generally authorized higher equity returns than in other regions. - Regulators have many tools to tackle potential misalignments between utility and customer interests and, more specifically, to optimize and reduce distribution costs. Shorter-term options include those related to return on equity, capital structure, depreciation, trackers, construction work in progress, and securitization. Longer-term options include performance-based regulation and a wide variety of planning-related requirements. All options embed important tradeoffs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1990

A nonlinear optimization approach for disturbance rejection in flexible space structures

In this paper the design of an active control law for the rejection of persistent disturbances in large space structures is presented. The control system design approach is based on a deterministic model of the disturbances, with a model-based-compensator (MBC) structure, optimizing the magnitude of the disturbance that the structure can tolerate without violating certain predetermined constraints. In addition to closed-loop stability, the explicit treatment of state, control and control rate constraints, such as structural displacement, control actuator effort, and compensator time guarantees that the final design will exhibit desired performance characteristics. The technique is applied for the vibration damping of a simple two bay truss structure which is subjected to persistent disturbances, such as shuttle docking. Preliminary results indicate that the proposed control system can reject considerable persistent disturbances by utilizing most of the available control, while limiting the structural displacements to within desired tolerances. Further work, however, for incorporating additional design criteria, such as compensator robustness to be traded-off against performance specifications, is warranted.

Parlos, Alexander G.↗

NASA NTRS1995

Diabatic forcing and intialization with assimilation of cloud water and rainwater in a forecast model

In this study, diabatic forcing, and liquid water assimilation techniques are tested in a semi-implicit hydrostatic regional forecast model containing explicit representations of grid-scale cloud water and rainwater. Diabatic forcing, in conjunction with diabatic contributions in the initialization, is found to help the forecast retain the diabatic signal found in the liquid water or heating rate data, consequently reducing the spinup time associated with grid-scale precipitation processes. Both observational Special Sensor Microwave/Imager (SSM/I) and model-generated data are used. A physical retrieval method incorporating SSM/I radiance data is utilized to estimate the 3D distribution of precipitating storms. In the retrieval method the relationship between precipitation distributions and upwelling microwave radiances is parameterized, based upon cloud ensemble-radiative model simulations. Regression formulae relating vertically integrated liquid and ice-phase precipitation amounts to latent heating rates are also derived from the cloud ensemble simulations. Thus, retrieved SSM/I precipitation structures can be used in conjunction with the regression-formulas to infer the 3D distribution of latent heating rates. These heating rates are used directly in the forecast model to help initiate Tropical Storm Emily (21 September 1987). The 14-h forecast of Emily's development yields atmospheric precipitation water contents that compare favorably with coincident SSM/I estimates.

Raymond, William H.↗

NASA NTRS2002

Computational Study of Near-limit Propagation of Detonation in Hydrogen-air Mixtures

A computational investigation of the near-limit propagation of detonation in lean and rich hydrogen-air mixtures is presented. The calculations were carried out over an equivalence ratio range of 0.4 to 5.0, pressures ranging from 0.2 bar to 1.0 bar and ambient initial temperature. The computations involved solution of the one-dimensional Euler equations with detailed finite-rate chemistry. The numerical method is based on a second-order spatially accurate total-variation-diminishing (TVD) scheme, and a point implicit, first-order-accurate, time marching algorithm. The hydrogen-air combustion was modeled with a 9-species, 19-step reaction mechanism. A multi-level, dynamically adaptive grid was utilized in order to resolve the structure of the detonation. The results of the computations indicate that when hydrogen concentrations are reduced below certain levels, the detonation wave switches from a high-frequency, low amplitude oscillation mode to a low frequency mode exhibiting large fluctuations in the detonation wave speed; that is, a 'galloping' propagation mode is established.

Yungster, S.↗

DOE OSTI2023

Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization

Light-driven and photo-curable polymer based additive manufacturing (AM) has enormous potential due to its excellent resolution and precision. Acrylated radical chain-growth polymerized resins are widely used in photopolymer AM due to their fast kinetics, and often serve as a departure point for developing other resin materials for photopolymer-based AM technologies. For successful control of the photopolymer resins, the molecular basis of the acrylate free-radical polymerization has to be understood in detail. We present an optimized reactive force field (ReaxFF) for molecular dynamics (MD) simulations of acrylate polymer resins that captures radical polymerization thermodynamics and kinetics. The force field is trained against an extensive training set including density functional theory (DFT) calculations of reaction pathways along the radical polymerization from methyl acrylate to methyl butyrate, bond dissociation energies, and structures and partial charges of several molecules and radicals. We also found that it was critical to train the force field against an incorrect, nonphysical reaction pathway observed in simulations that used parameters not optimized for acrylate polymerization. As a result, the parameterization process utilizes a parallelized search algorithm, and the resulting model can describe polymer resin formation, crosslinking density, conversion rate, and residual monomers of the complex acrylate mixtures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Relativistic ultrafast electron diffraction at high repetition rates

The ability to resolve the dynamics of matter on its native temporal and spatial scales constitutes a key challenge and convergent theme across chemistry, biology, and materials science. The last couple of decades have witnessed ultrafast electron diffraction (UED) emerge as one of the forefront techniques with the sensitivity to resolve atomic motions. Increasingly sophisticated UED instruments are being developed that are aimed at increasing the beam brightness in order to observe structural signatures, but so far they have been limited to low average current beams. Here, we present the technical design and capabilities of the HiRES (High Repetition-rate Electron Scattering) instrument, which blends relativistic electrons and high repetition rates to achieve orders of magnitude improvement in average beam current compared to the existing state-of-the-art instruments. The setup utilizes a novel electron source to deliver femtosecond duration electron pulses at up to MHz repetition rates for UED experiments. Instrument response function of sub-500 fs is demonstrated with < 100 fs time resolution targeted in future. We provide example cases of diffraction measurements on solid-state and gas-phase samples, including both micro- and nanodiffraction (featuring 100 nm beam size) modes, which showcase the potential of the instrument for novel UED experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Quantity of 135I Released from the AGR 5/6/7 Experiment

A series of four Advanced Reactor Technologies (ART) experiments have been conducted in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). From 2006 through 2020, these experiments supported the development and qualification of the new U.S. tristructural isotropic (TRISO) particle fuel for Very High Temperature Reactors (VHTR). Each Advanced Gas Reactor (AGR) experiment consisted of multiple fueled capsules, each plumbed for independent temperature control using a mix of helium and neon gases. The gas leaving a capsule was routed to individual Fission Product Monitor (FPM) detectors. For intact fuel particles, the TRISO particle coatings provide a substantial barrier to fission product release. However, particles with failed coatings, whether because of a minute percentage of initially defective particles, those which fail during irradiation, or those designed to fail (DTF) particles, can release fission products to the flowing gas stream. Because reactive fission product elements like iodine and cesium quickly deposit on cooler capsule components and piping structures as the effluent gas leaves the reactor core, only the noble fission gas isotopes of Kr and Xe tend to reach FPM detectors. The FPM system utilizes High Purity Germanium (HPGe) detectors coupled with a thallium activated sodium iodide NaI(Tl) scintillator. The HPGe detector provides individual isotopic information, while the NaI(Tl) scintillator is used as a gross count rate meter. During irradiation, the 135mXe concentration reaching the FPM detectors is from both direct fission and by decay of the accumulated 135I. About 2.5 hours after irradiation (ten 15.3 minute 135mXe half lives) the directly produced 135mXe has decayed and only the longer lived 135I remains as a source. Decay systematics dictate that 135mXe will be in secular equilibrium with its 135I parent, such that its production rate very nearly equals the decay rate of the parent, and its concentration in the flowing gas stream will appear to decay with the parent half life. This equilibrium condition enables the determination of the amount of 135I released from the fuel particles by measurement of the 135mXe at the FPM following reactor shutdown. In this paper, the 135I released will be reported.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Thermal Hydraulic Modeling of an Advanced Nuclear Reactor using open-source MOOSE tools

The aim of this study is to develop model of a small High Temperature Gas cooled Reactor (HTGR) including the balance of plant. This microreactor produces electricity using the thermal power of the nuclear reaction. This work utilizes the MOOSE Multiphysics simulation tools, which are mainly developed at Idaho National Laboratory (INL, Idaho, United States of America). Its thermal-hydraulics and Heat conduction Modules are used to study the fluids behavior in the primary loop and power conversion system and their interactions with the heating structures. More specifically, one verifies that the temperatures, pressures and mass flow rates of the fluids in both loops are consistent and that, at the same time, all the power transfers occur as expected. Moreover, the various mechanical components characteristics (turbine, compressor, pump) are adapted to the reactor operating conditions. This first analysis is conducted using simplified and one-dimensional model for the core. Ultimately, the obtained results are used to build a higher fidelity core model. This step aims to verify that the initial simplified simulation is consistent with the three-dimensional core modeling. In addition, the calculated material temperatures are checked. This study provides a fairly complete model of the thermal hydraulic phenomena for a particular design of High Temperature Gas cooled Reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Modified Coal Char Materials with High Rate Performance for Battery Applications

Global energy consumption has been rising since the early 2000s, and most of the energy supply still comes from burning fossil fuels. Considering the detrimental environmental impacts of fossil fuels, such as CO 2 emissions, it is crucial to develop clean energy technologies, such as storage devices that can advance long-term reversible and sustainable energy resources. In this work, we demonstrate the direct use of coal char in anodes tailored for both lithium-ion and sodium-ion batteries. The findings show that acid treatment followed by high-temperature argon annealing results in coal char particles with the desired porous structure, surface properties, and turbostratic nanodomains that deliver high reversible capacity and maintain good electrochemical performance at high rates up to 10C. Long-term cycling stability for 500 cycles can be achieved in cells comprising NMC cathodes at 1C with 73.2% capacity retention. In conclusion, this study sheds light on potential energy storage use cases for coal char outside its traditional utilization.

25 ENERGY STORAGE↗

NASA NTRS2007

Staggering Inflation To Stabilize Attitude of a Solar Sail

A document presents computational-simulation studies of a concept for stabilizing the attitude of a spacecraft during deployment of such structures as a solar sail or other structures supported by inflatable booms. Specifically, the solar sail considered in this paper is a square sail with inflatable booms and attitude control vanes at the corners. The sail inflates from its stowed configuration into a square sail with four segments and four vanes at the tips. Basically, the concept is one of controlling the rates of inflation of the booms to utilize in mass-distribution properties to effect changes in the system s angular momentum. More specifically, what was studied were the effects of staggering inflation of each boom by holding it at constant length for specified intervals between intervals of increasing length until full length is reached. The studies included sensitivity analyses of effects of variations in mass properties, boom lengths, rates of increase in boom length, initial rates of rotation of the spacecraft, and several asymmetries that could arise during deployment. The studies led to the conclusion that the final attitude of the spacecraft could be modified by varying the parameters of staggered inflation. Computational studies also showed that by feeding back attitude and attitude-rate measurements so that corrective action is taken during the deployment, the final attitude can be maintained very closely to the initial attitude, thus mitigating the attitude changes incurred during deployment and caused by modeling errors. Moreover, it was found that by optimizing the ratio between the holding and length-increasing intervals in deployment of a boom, one could cause deployment to track a desired deployment profile to place the entire spacecraft in a desired attitude at the end of deployment.

Quadrelli, Marco↗