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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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BLAST-Lite (Battery Lifetime Analysis and Simulation Tool - Lite) [SWR-22-69] Related to: BLAST aka: BLAST-Py

Battery Lifetime Analysis and Simulation Toolsuite (BLAST) provides a library of battery lifetime and degradation models for various commercial lithium-ion batteries from recent years. Degradation models are identified from publicly available lab-based aging data using NREL's battery life model identification toolkit. The battery life models predicted the expected lifetime of batteries used in mobile or stationary applications as functions of their temperature and use (state-of-charge, depth-of-discharge, and charge/discharge rates). Model implementation is in both Python and MATLAB programming languages. The MATLAB code also provides example applications (stationary storage and EV), climate data, and simple thermal management options. For more information on battery health diagnostics, prediction, and optimization, see NREL's Battery Lifespan webpage.

Smith, Kandler↗

Near-Real-Time Forecast of Satellite-Based Soil Moisture Using Long Short-Term Memory with an Adaptive Data Integration Kernel

Nowcasts, or near-real-time (NRT) forecasts, of soil moisture based on the Soil Moisture Active and Passive (SMAP) mission could provide substantial value for a range of applications including hazards monitoring and agricultural planning. To provide such a NRT forecast with high fidelity, we enhanced a time series deep learning architecture, long short-term memory (LSTM), with a novel data integration (DI) kernel to assimilate the most recent SMAP observations as soon as they become available. The kernel is adaptive in that it can accommodate irregular observational schedules. Testing over the CONUS, this NRT forecast product showcases predictions with unprecedented accuracy when evaluated against subsequent SMAP retrievals. It showed smaller error than NRT forecasts reported in the literature, especially at longer forecast latency. The comparative advantage was due to LSTM’s structural improvements, as well as its ability to utilize more input variables and more training data. The DI-LSTM was compared to the original LSTM model that runs without data integration, referred to as the projection model here. We found that the DI procedure removed the autocorrelated effects of forcing errors and errors due to processes not represented in the inputs, for example, irrigation and floodplain/lake inundation, as well as mismatches due to unseen forcing conditions. The effects of this purely data-driven DI kernel are discussed for the first time in the geosciences. Furthermore, this work presents an upper-bound estimate for the random component of the SMAP retrieval error.

54 ENVIRONMENTAL SCIENCES↗

Available Drawdowns for Each Oil Storage Cavern in the Strategic Petroleum Reserve (2021 Annual Report)

The Department of Energy maintains an up-to-date documentation of the number of available full drawdowns of each of the caverns owned by the Strategic Petroleum Reserve (SPR). This information is important for assessing the SPRs ability to deliver oil to domestic oil companies expeditiously if national or world events dictate a rapid sale and deployment of the oil reserves. Sandia was directed to develop and implement a process to continuously assess and report the evolution of drawdown capacity, the subject of this report. A cavern has an available drawdown if after that drawdown, the long-term stability of the cavern, the cavern field, or the oil quality are not compromised. Thus, determining the number of available drawdowns requires the consideration of several factors regarding cavern and wellbore integrity and stability, including stress states caused by cavern geometry and operations, salt damage caused by dilatant and tensile stresses, the effect of enhanced creep on wellbore integrity, and the sympathetic stress effect of operations on neighboring caverns. A consensus has now been built regarding the assessment of drawdown capabilities and risks for the SPR caverns (Sobolik et al., 2014; Sobolik 2016). The process involves an initial assessment of the pillar - to - diameter (P/D) ratio for each cavern with respect to neighboring caverns. A large pillar thickness between adjacent caverns should be strong enough to withstand the stresses induced by closure of the caverns due to salt creep. The first evaluation of P/D includes a calculation of the evolution of P/D after a number of full cavern drawdowns. The most common storage industry standard is to keep this value greater than 1.0, which should ensure a pillar thick enough to prevent loss of fluids to the surrounding rock mass. However, many of the SPR caverns currently have a P/D less than 1.0 or will likely have a low P/D after one or two full drawdowns. For these caverns, it is important to examine the structural integrity with more detail using geomechanical models. Finite-element geomechanical models have been used to determine the stress states in the pillars following successive drawdowns. By computing the tensile and dilatant stresses in the salt, areas of potential structural instability can be identified that may represent red flags for additional drawdowns. These analyses have found that many caverns will maintain structural integrity even when grown via drawdowns to dimensions resulting in a P/D of less than 1.0. The analyses have also confirmed that certain caverns should only be completely drawn down one time. As the SPR caverns are utilized and partial drawdowns are performed to remove oil from the caverns (e.g., for occasional oil sales , purchases, or exchanges authorized by the Congress or the President), the changes to the cavern caused by these procedures must be tracked and accounted for so that an ongoing assessment of the caverns drawdown capacity may be continued. A proposed methodology for assessing and tracking the available drawdowns for each cavern was presented in Sobolik et al. (2018). This report is the latest in a series of annual reports, and it includes the baseline available drawdowns for each cavern, and the most recent assessment of the evolution of drawdown expenditure for several caverns .

02 PETROLEUM↗

Available Drawdowns for Each Oil Storage Cavern in the Strategic Petroleum Reserve (2022 Annual Report)

The Department of Energy maintains an up-to-date documentation of the number of available full drawdowns of each of the caverns owned by the Strategic Petroleum Reserve (SPR). This information is important for assessing the SPR's ability to deliver oil to domestic oil companies expeditiously if national or world events dictate a rapid sale and deployment of the oil reserves. Sandia was directed to develop and implement a process to continuously assess and report the evolution of drawdown capacity, the subject of this report. A cavern has an available drawdown if after that drawdown, the long-term stability of the cavern, the cavern field, or the oil quality are not compromised. Thus, determining the number of a vailable drawdowns requires the consideration of several factors regarding cavern and wellbore integrity and stability, including stress states caused by cavern geometry and operations, salt damage caused by dilatant and tensile stresses, the effect of enhanced creep on wellbore integrity, and the sympathetic stress effect of operations on neighboring caverns. A consensus has now been built regarding the assessment of drawdown capabilities and risks for the SPR caverns (Sobolik et al., 2014; Sobolik 2016). The process involves an initial assessment of the pillar-to-diameter (P/D) ratio for each cavern with respect to neighboring caverns. A large pillar thickness between adjacent caverns should be strong enough to withstand the stresses induced by closure of the caverns due to salt creep. The first evaluation of P/D includes a calculation of the evolution of P/D after a number of full cavern drawdowns. The most common storage industry standard is to keep this value greater than 1.0, which should ensure a pillar thick enough to prevent loss of fluids to the surrounding rock mass. However, many of the SPR caverns currently have a P/D less than 1.0 or will likely have a low P/D after one or two full drawdowns. For these caverns, it is important to examine the s tructural integrity with more detail using geomechanical models. Finite - element geomechanical models have been used to determine the stress states in the pillars following successive drawdowns. By computing the tensile and dilatant stresses in the salt, areas of potential structural instability can be identified that may represent "red flags" for additional drawdowns. These analyses have found that many caverns will maintain structural integrity even when grown via drawdowns to dimensions resulting in a P/D of less than 1.0. The analyses have also confirmed that certain caverns should only be completely drawn down one time. As the SPR caverns are utilized and partial drawdowns are performed to remove oil from the caverns (e.g., for occasional oil sales , purchases, or exchanges authorized by the Congress or the President), the changes to the cavern caused by these procedures must be tracked and accounted for so that an ongoing assessment of the cavern's drawdown capacity may be continued. A proposed methodology for assessing and tracking the available drawdowns for each cavern was presented in Sobolik et al. (2018). This report is the latest in a series of annual reports, and it includes the baseline available drawdowns for each cavern, and the most recent assessment of the evolution of drawdown expenditure for several caverns.

02 PETROLEUM↗

Aeroelastic Modeling for Distributed Wind Turbines: March 11, 2021 - November 10, 2021

Aeroelastic modeling (AM) is the primary methodology for structural and performance assessment of any wind turbine whereby providing an understanding of the impact of design parameters on its loading and power response before witnessing it in the field. Despite these advantages, the use of AM in the Distributed Wind Technology (DWT) sector is limited, especially within the less established manufacturers. This project represents an in-depth assessment of the status of AM and its role within the Standards for the DWT industry. The study gathered input and feedback from a large number of national and international stakeholders, reviewed technical strengths and weaknesses of the current edition of the design standards, analyzed recent industry workshops' and meetings' minutes, collected publicly available AM templates, and provided an evaluation of the existing AM codes. The study achieved several goals including providing strategies for the load assessment categorization of turbines based on rotor swept area and archetype, and guidance for AM verification and validation (V&V), which includes discussions of measurement requirements and a sample test-plan useful for future V&V campaigns and design standard development. This document summarizes the different tasks conducted in the course of the project and highlights the steps required to improve the AM adoption based on a multifaceted approach that encompasses: 1) augmenting AM software capabilities, 2) publishing AM best-practices and design-basis, 3) creating new model templates, 4) providing guidance for V&V of codes and specific turbine models leveraging field testing best-practice, and 5) addressing weaknesses in the current standards. Many of the future objectives identified in this study could leverage NREL's upcoming testing campaigns of three modern distributed wind turbines. Recommendations within this study will advance the value and the ease-of-use of AM, thereby allowing the industry to better capitalize this underutilized tool resulting in a more efficient design process, an easier path to certification, and overall better and more distributed reliable wind turbine products.

17 WIND ENERGY↗

The Hidden Flexibility of the Natural Gas Network for Electric Power Operations: A Case Study of a Near-Miss Winter Event

The U.S. power sector has become increasingly reliant on gas pipeline networks to deliver fuel to natural gas power plants. In addition to supplying relatively low-cost fuel, gas networks offer generators flexibility in their operations through the ability to deliver fuel when needed by using gas storage facilities or linepack if the gas network is at an operating point below its design capacity. However, disruptions or stress events on the gas network - like those occurring in the Northeast and Texas in recent years - can result in limitations on gas availability to generators at times when generation is in short supply. Here we examine a period of stress that occurred in the winter of 2022 in the Western United States. Using data on the region's natural gas pipeline network and electric generators, we build an integrated gas and electric model that closely replicates the actual dispatch of the period. We then evaluate the implications of removing flexibility employed by the gas network operator, which during that period curtailed scheduled gas deliveries to other parties to increase deliveries to natural gas power plants, which requested more gas than initially forecasted. We find that without the flexibility supplied by the gas network operator, there would have been curtailment of gas generation due to gas offtake constraints, requiring the power system operator to redispatch relying on more expensive generation or to potentially shed load. A sensitivity exploring a wind drought further exacerbates the strain, illustrating the potential challenge of managing gas and grid interactions as systems move to higher shares of variable renewable electricity. Based on this example, we discuss potential coordination strategies between the two system operators to ensure that the power system can successfully utilize and rely on the flexibility offered by natural gas networks.

03 NATURAL GAS↗

Cold Climate Air-Source Heat Pump Demonstration and Analysis: Experimental Study on Cold Temperature Performance

Space heating energy is the largest end use for U.S. residential buildings, accounting for nearly 45% of residential building energy consumption nationwide, and approximately 51% of space heating energy is consumed on-site by combusting natural gas (EIA 2020a). In Colorado, approximately 53% of the statewide residential building energy consumption goes to space heating, 76% of which is provided by natural gas (EIA 2020a). Heat pumps are an efficient, electric alternative space heating technology and have been proven viable for decades. However, historically air-source heat pumps (ASHPs) have been limited to temperate climates because of (1) subpar performance at extremely cold outdoor air temperatures, (2) the need for air conditioning in summer months, and (3) the availability of natural gas in colder climates. Relatively recent advances to cold climate ASHP technology, which typically relies on inverter-driven, variable-speed compressors and variable-speed fans, have significantly improved low-temperature heat pump performance, enabling the technology to potentially save energy for many homes in cold climates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hamiltonian variational ansatz without barren plateaus

Variational quantum algorithms, which combine highly expressive parameterized quantum circuits (PQCs) and optimization techniques in machine learning, are one of the most promising applications of a near-term quantum computer. Despite their huge potential, the utility of variational quantum algorithms beyond tens of qubits is still questioned. One of the central problems is the trainability of PQCs. The cost function landscape of a randomly initialized PQC is often too flat, asking for an exponential amount of quantum resources to find a solution. This problem, dubbed barren plateaus , has gained lots of attention recently, but a general solution is still not available. In this paper, we solve this problem for the Hamiltonian variational ansatz (HVA), which is widely studied for solving quantum many-body problems. After showing that a circuit described by a time-evolution operator generated by a local Hamiltonian does not have exponentially small gradients, we derive parameter conditions for which the HVA is well approximated by such an operator. Based on this result, we propose an initialization scheme for the variational quantum algorithms and a parameter-constrained ansatz free from barren plateaus.

Physics↗

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Abstract]

Historically, the free gas approximation has been used to treat the thermal scattering of neutrons with energies below a few electron-volts (eV) in unevaluated materials. However, this method inadequately reproduces neutron scattering at these energies. Until recently, only a limited number of materials had available thermal scattering law (TSL) files/libraries in the ENDF nuclear data libraries in this energy range. With advancements in atomistic modeling techniques, such as molecular dynamics, ab-initio molecular dynamics, and density functional theory, TSL libraries have become available for many more materials. This is particularly relevant due to the rising interest in several advanced reactor systems that require novel moderator and reflector materials. While quasi-integral and integral benchmarks have been designed to validate historically important moderator materials (such as light water and polyethylene), there is currently a lack of standard validation methods for TSLs, especially when multiple conflicting TSLs exist. To address this issue, the Oak Ridge National Lab Nuclear Data group has been working on utilizing inelastic neutron scattering (INS) measurements combined with transmission (i.e., total cross section) measurements to evaluate and validate TSLs for different materials. We plan to demonstrate how this method has worked on materials such as polyethylene, lucite, and polystyrene. In addition, we will compare the newly created libraries to ENDF libraries for these materials and explain why integral benchmarks should not be used for validation when multiple TSLs exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Consistent Nuclear Data Evaluations for Criticality Safety

Evaluations of nuclear data are based on statistical analysis of available experimental data and their uncertainties plus model calculations and their uncertainties. As the models are currently rather limited, the evaluations are heavily biassed toward experimental data, with the caveat that a thorough analysis is also required to understand possible discrepancies between data sets. Hence, as new experimental data become available, they are incorporated into the evaluation procedure. Recent measurements of the 233 U capture to fission cross section ratio at the Los Alamos Neutron Science Center have prompted a re-evaluation of the capture cross section in the resonance and fast regions up to 250 keV. We will discuss the challenges of including the new fast neutron experimental data in an evaluation that is consistent with the resonance region. We will also discuss our consistent evaluation procedure based on the Hauser-Feshbach statistical model for nuclear reactions and its application to the evaluations of 239 Pu and 139 La neutron-induced reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modeling Efforts to Gain Insight into Historical Leak Events from the Single-Shell Tank A-105 in the Hanford 241-A Tank Farm - 20113

The 241-A Tank Farm is a single-shell tank (SST) farm constructed to store process waste from Hanford nuclear operations. Millions of gallons of nuclear waste were stored in the 241-A Tank Farm SSTs and some of the SSTs leaked in the past. In addition, spills and pipeline leaks during transfers and storage and intentional discharges to cribs and trenches resulted in releasing waste to the ground. Tank liner leaks are referred to as 'leaks' and all other discharges to the soil are referred to as 'releases.' Liquid waste that could be removed by pumping has been removed from all of the SSTs to reduce the potential for future leaks. The most significant historical leak event in 241-A Tank Farm occurred in 1965 when tank A-105 experienced a pressurized steam event. This event resulted in damage to the inner steel liner flooring of A-105, which was separated from the sidewalls over part of its circumference and buckled up to 2.5 m, vertically. During this event up to 7,570 L of contaminated liquid may have leaked to the adjacent soil. This leak occurred under extreme temperature and pressure conditions. Modeling efforts to better understand the nature and extent of historical leaks from subsurface SSTs that were used to store highly radioactive, self-boiling liquid wastes at 241-A Tank Farm have recently been undertaken. These efforts have compiled the available historical information to support a preliminary non-isothermal, multiphase flow and chemical transport modeling effort to re-create the conditions under which the leaks occurred and to formulate a conceptual model as to the extent and distribution of leaked radioactive contaminants in the adjacent soil material. The focus of this work was on developing an understanding of the key features, processes and bounding conditions related to tank A-105 leak events that occurred in the 1960's. The activities include estimation of leak composition, non-isothermal multiphase flow and transport modeling, and geochemical modeling. The STOMP{sup C} Water-Air-Energy modeling code was utilized to implement the three-dimensional representation of the subsurface tank and the surrounding flow field. Once constructed, the model was used to evaluate the conceptual understanding of leaks originating from different parts of the tank under the elevated temperature boundary conditions that were imposed by surrounding tanks at the time of the historical leaks. The chemical evolution of the liquid waste was also evaluated as it leaked from the tank under transient pressure and temperature gradients. The results of the preliminary evaluation suggested the presence of a heat-pipe effect beneath tank A-105 in which water vapor at an elevated temperature is driven away from the base of the tank to a position where water vapor cools, condenses and is then drawn back toward the tank by the strong capillary attraction of the dry soil. A non-sorbing contaminant (Tc-99) was introduced into this flow field to better understand the potential distribution patterns of leaked contaminants that may have occurred during the historical leak events. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Hydrogen in energy and information sciences

Beyond its fascinating chemistry as the first element in the Periodic Table, hydrogen is of high societal importance in energy technologies and of growing importance in energy-efficient computing. In energy, hydrogen has reemerged as a potential solution to long-term energy storage and as a carbon-free input for materials manufacturing. Its utilization and production rely on the availability of proton-conducting electrolytes and mixed proton–electron conductors for the components in fuel cells and electrolyzers. In computing, proton mediation of electronic properties has garnered attention for electrochemically controlled energy-efficient neuromorphic computing. Incorporation of substitutional and interstitial hydride ions in oxides, though only recently established, enables tuning of electronic and magnetic properties, inviting a range of possible exotic applications. This article addresses common themes in the fundamental science of hydrogen incorporation and transport in oxides as relevant to pressing technological needs. The content covers (1) lattice (or bulk) mechanisms of hydrogen transport, primarily addressing proton transport, but also touching on hydride ion transport; (2) interfacial transport; (3) exploitation of extreme external drivers to achieve unusual response; and (4) advances in methods to probe the hydrogen environment and transport pathway. The snapshot of research activities in the field of hydrogen-laden materials described here underscores exciting recent breakthroughs, remaining open questions, and breathtaking experimental tools now available for unveiling the nature of hydrogen in solid-state matter.

08 HYDROGEN↗

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians. In this work, we build on recent advances from the adaptive sampling configuration interaction (ASCI) algorithm. We show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication. We present several new algorithms for all parts of performing a selected CI, which includes new ASCI search, dynamic bit masking, fast orbital rotations, fast diagonal matrix elements, and residue arrays. The ASCI search algorithm can be used in several different modes, which includes an integral driven search and a coefficient driven search. The algorithms presented here are fast and scalable, and we find that because they are built on fast sorting algorithms they are more efficient than all other approaches we considered. After introducing these techniques, we present ASCI results applied to a large range of systems and basis sets to demonstrate the types of simulations that can be practically treated at the full-CI level with modern methods and hardware, presenting double- and triple-ζ benchmark data for the G1 data set. The largest of these calculations is Si$_2$H$_6$ which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lessons Learned in the Development of Industry Guidance - 20279

The availability of industry guidance on different aspects of waste management forms a valuable reference for waste practitioners. The guidance typically details the principles, processes and practices that should be consulted during each stage of the relevant activities. It also includes relevant regulatory and international requirements, appropriate case studies and examples of best practices to illustrate technical concepts and make the information available to the reader in an accessible manner. Over recent years Wood have developed (or are developing) a number of industry guidance documents on a range of topics including Solid Waste Characterization, Routine Water Quality Monitoring on Nuclear Sites: Pipeline Characterization: Determining Background Radioactivity for Land Quality Assessment: Interim Storage and Aqueous Waste Management. This talk provides an overview of lessons learned along the way including: - the importance of stakeholder engagement through the process: - how to identify 'good practice'; - the importance of iterative development; and - the selection of illustrative and informative case studies. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

LA17-V-InverseRadTransportProblem-PD2Kb. Final Project Report

In the inverse radiation transport problem, a radiation signal emanating from an unknown object is used to reconstruct geometric and material parameters of the object , e.g., the mass of special nuclear material (SNM), the isotopic composition of the SNM (e.g., the enrichment of 235U), the thickness of shielding, etc. The inverse radiation transport problem is one of the most fundamental and important in the emergency response mission, and has been addressed in previous NA-22 and NA-42/84 investments by using derivative-free optimization methods. Our project was aimed at (i) consolidating previous work by applying polynomial chaos expansion (PCE) for reducing significantly the number of forward model simulations required by derivative-free optimization methods; (ii) developing a general-purpose framework and stand-alone software for solving the inverse radiation transport problem by applying a new “predictive modeling” methodology (predictive modeling of coupled multi-physics systems, PM_CMPS) which enables the fusing of experimental and computational information; and (iii) developing several benchmarks (for unscattered gamma rays) for demonstrating the quantification of non-Gaussian features (e.g., skewness and kurtosis, which characterize asymmetries and long tails) of response distributions by deterministically and efficiently propagating parameter uncertainties (covariances and higher-order moments, where available) using high-order sensitivities computed by the recently developed comprehensive adjoint sensitivity analysis methodology (C-ASAM). With regard to (i), application of PCE, the most significant accomplishment of this project was an implementation of PCE into INVERSE that significantly reduced computation time for the DiffeRential Evolution Adaptive Metropolis (DREAM) and Differential Evolution (DE) methods. For inverse transport problems with measurements of neutron leakage, neutron multiplication, and neutron-induced gamma-rays, the solution times for the DREAM and DE methods were reduced by factors of 30-300, reducing run times from hours to minutes while maintaining the same accuracy as the standard (non-PCE) DREAM and DE. Speedups were further improved by exploring sparse grid quadrature sets using the Toolkit for Adaptive Stochastic Modeling and Non-Intrusive ApproximatioN (Tasmanian) toolset. An initial exploration of sparse grids indicated that further speedups factors of 5-10 are obtainable. The implementation of PCE in INVERSE is not in a form that users can easily access. With regard to (ii), solving the inverse problem using a predictive modeling paradigm, the most significant accomplishment of this project were the derivation and implementation of adjoint-based second derivatives in neutron and photon transport theory. There are two codes that compute these derivatives. SENSPG computes them for uncollided gamma rays and SENSMG computes them for neutron leakage. SENSMG is open-source code available on github. Other significant accomplishments included a stand-alone code, MULTI-PRED, that implements the predictive modeling paradigm, along with a detailed manual. The code was implemented in the existing INVERSE code for inverse problems, but a head-to-head comparison of inverse methods was not achieved. We also derived and implemented the capability to compute sensitivities for multiplicity measurements into the SENSMG code, and this capability was used in a data assimilation application, but it was not used for solving inverse problems. With regard to (iii), developing benchmarks to demonstrate the importance of high-order sensitivity and uncertainty analysis, the most significant accomplishment of this project were two test problems that showed how important second-order sensitivities are.

07 ISOTOPE AND RADIATION SOURCES↗