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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Review—The Lithiation/Delithiation Behavior of Si-Based Electrodes: A Connection between Electrochemistry and Mechanics

Silicon is a promising alternative anode material to graphite because of its high gravimetric and volumetric energy densities. However, severe capacity fading is observed in Si electrodes, and it is a result of mechanical changes of Si, such as volume changes, stress or fracture. Furthermore, these mechanical behaviors are strongly coupled with the electrochemistry of the Li-Si alloying reaction in Si-based electrodes, including both thermodynamics and kinetics. Therefore, the electrochemical properties of Si-based electrodes are strongly dependent on the control of the mechanics of Si during lithiation/delithiation. As such, it is very important to understand the correlation between electrochemistry and mechanics. Here, we review lithiation/delithiation behaviors of various types of Si-based electrodes, applying a fundamental understanding of electrochemistry and mechanics and the correlation between them.

25 ENERGY STORAGE↗
DOE OSTI2023

Influence of Single-Crystalline Morphology on the Electrochemical Behavior of High-Nickel Layered Oxide Cathodes

High-Nickel layered oxides are being pursued for their high specific capacities. With increasing nickel content, the layered oxides also suffer from structural and morphological instabilities, which degrade the electrochemical performance. Single-crystalline morphology presents an attractive solution to these problems, simultaneously reducing surface area available for parasitic reactions and preventing electrolyte penetration into the bulk with the removal of grain boundaries. Single-crystal cathodes have already shown promising results with NMC composition cathodes, but there are still gaps in the fundamental understanding of how single-crystalline morphology alters electrochemical behavior. We attempt to fill some of these gaps by studying in detail the electrochemical operation of polycrystalline and single-crystalline LiNiO 2 (LNO). Single-crystal LNO is prepared through a molten salt method yielding high-quality, distinct crystals with comparable lattice chemistry to polycrystalline LNO. The single-crystal LNO achieves far greater stability during long-term cycling, reaching 500 cycles with 82.5% capacity retention. Interestingly, the single-crystalline LNO also displays superior rate performance, delivering 157 mA h g −1 at 10C discharge rate. Investigation of the phase evolution behavior during cycling strongly suggests that the absence of grain boundaries in single-crystalline LNO is responsible for the superior performance.

25 ENERGY STORAGE↗
DOE OSTI2024

Behavior, Energy, Autonomy, Mobility Modeling Framework (BEAM) v1.0

The Behavior, Energy, Autonomy, and Mobility (BEAM) model is an integrated, agent-based travel demand simulation framework. Individual agents express preferences through a utility- maximizing evolutionary algorithm that minimizes each individual’s cost and time spent traveling via diverse modal options, including the competition for scarce supply resources such as parking spaces and charging infrastructure. BEAM simulates the essential elements that compose a dynamic transportation system. From the road network, parking and charging infrastructure, to the transit system and a synthetic population with plans and preferences, the virtual system is an amalgamation of multiple spatially resolved layers that together represent an integrated transportation system. BEAM is an extension to the MATSim (Multi-Agent Transportation Simulation) model, where agents employ reinforcement learning across successive simulated days to maximize their personal utility through plan mutation (exploration) and selecting between previously executed plans (exploitation). The BEAM model shifts some of the behavioral emphasis in MATSim from across-day planning to within- day planning, where agents dynamically respond to the state of the system during the mobility simulation. In BEAM, agents can plan across all major modes of travel including driving, walking, biking, transit, and demand-responsive ride hailing. It is designed to integrate with other open source transportation models, such as ActivitySim.

Lazarus, Jessica↗
DOE OSTI2020

Scaling Behavior of a Turbulent Kinetic Energy Closure Scheme for the Stably Stratified Atmosphere: A Steady-State Analysis

Abstract We present a turbulent kinetic energy (TKE) closure scheme for the stably stratified atmosphere in which the mixing lengths for momentum and heat are not parameterized in the same manner. The key difference is that, while the mixing length for heat tends toward the stability independent mixing length for momentum in neutrally stratified conditions, it tends toward one based on the Brunt–Väisälä time scale and square root of the TKE in the limit of large stability. This enables a unique steady-state solution for TKE to be obtained, which we demonstrate would otherwise be impossible if the mixing lengths were the same. Despite the model’s relative simplicity, it is shown to perform reasonably well with observational data from the 1999 Cooperative Atmosphere–Surface Exchange Study (CASES-99) using commonly employed model constants. Analyzing the scaling behavior of the nondimensional velocity and potential temperature gradients, or of the stability (correction) functions, reveals that for large stability the present model scales in the same manner as the first-order operational scheme of Viterbo et al. Alternatively, it appears as a blend of two cases of the TKE closure scheme of Baas et al. Critically, because a unique steady-state TKE can be obtained, the present model avoids the nonphysical behavior identified in one of the cases of Baas et al.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

SMC 2021 : Analyzing Resource Utilization and User Behavior on Titan Supercomputer

Resource utilization statistics of submitted jobs on a supercomputer can help us understand how users from various scientific domains use HPC platforms and better design a job scheduler. We explore to generate insight regarding workload distribution and usage pattern domains from job scheduler trace, GPU failure information, and project-specific information collected from Titan supercomputer. Furthermore, we want to know how the scheduler performance varies over time and how the users' scheduling behavior changes following a system failure. These observations have the potential to provide valuable insight, which is helpful to prepare for system failures. These practices will help us develop and apply novel machine learning algorithms in understanding system behavior, requirement, and better scheduling of HPC systems. There are two datasets, RUR and GPU. RUR: This dataset is the job scheduler traces collected from the Titan supercomputerfrom 01/01/2015 to 07/31/2019 (2015.csv - 2019.csv). These were collected usingResource Utilization Report (RUR), a Cray-developed resource-usage data collectionand reporting system. It contains the usage information of its critical resources (CPU,Memory, GPU, and I/O) of each running job on Titan during that period [2]. ProjectAreas: Every job is associated with a project ID. TheProjectAreas.csvdatasetprovides a mapping of the project ID to its domain science. GPU: There have been some hardware-related issues in the GPUs in Titan that caused some GPUs to fail, sometimes irrecoverably during some job runs. This dataset provides information regarding these failures during the execution of the submitted jobs. GPUs on Titan are uniquely identified by a serial number (SN), and they are installed in a location. A GPU can be installed in a location, then removed from that location following a failure, and then re-installed in a different location after fixing the problem. If the failure can't be recovered, the GPU might be removed entirely from Titan. There are two prominent types of failures that resulted in the removal of GPUs from Titan: Double Bit Error (DBE) and Out of the Bus (OTB). The dataset (gc_full.csv) has the following fields: 1. SN : Serial number of a GPU 2. location : The location where it is installed 3. insert : The time when it was inserted into that location 4. remove : The time when it was removed from that location 5. duration : Amount of time the GPU spent in this location 6. out : If the device was taken out entirely w/o a re-installment into a new location. 7. event : If the GPU was taken out entirely, the reason for its removal. To learn more about this dataset, please refer to the git repositoryhttps://github.com/olcf/TitanGPULifeand the related publication [1]. References [1] George Ostrouchov, Don Maxwell, Rizwan A Ashraf, Christian Engelmann, MallikarjunShankar, and James H Rogers. Gpu lifetimes on titan supercomputer: Survival analysisand reliability. InSC20: International Conference for High Performance Computing,Networking, Storage and Analysis, pages 1-14. IEEE, 2020. [2] Feiyi Wang, Sarp Oral, Satyabrata Sen, and Neena Imam. Learning from five-yearresource-utilization data of titan system. In2019 IEEE International Conference onCluster Computing (CLUSTER), pages 1-6. IEEE, 2019.

42 ENGINEERING↗
DOE OSTI2021

SMC 2021 Data Challenge: Analyzing Resource Utilization and User Behavior on Titan Supercomputer

Resource utilization statistics of submitted jobs on a supercomputer can help us understand how users from various scientific domains use HPC platforms and better design a job scheduler. We explore to generate insight regarding workload distribution and usage pattern domains from job scheduler trace, GPU failure information, and project-specific information collected from Titan supercomputer. Furthermore, we want to know how the scheduler performance varies over time and how the users' scheduling behavior changes following a system failure. These observations have the potential to provide valuable insight, which is helpful to prepare for system failures. These practices will help us develop and apply novel machine learning algorithms in understanding system behavior, requirement, and better scheduling of HPC systems. There are two datasets, RUR and GPU: RUR dataset is the job scheduler traces collected from the Titan supercomputer from 01/01/2015 to 07/31/2019 (2015.csv - 2019.csv). These were collected using resource Utilization Report (RUR), a Cray-developed resource-usage data collection and reporting system. It contains the usage information of its critical resources (CPU, Memory, GPU, and I/O) of each running job on Titan during that period (https://ieeexplore.ieee.org/abstract/document/8891001). It includes ProjectAreas as additional information, every job is associated with a project ID. TheProjectAreas.csv dataset provides a mapping of the project ID to its domain science. GPU dataset has information regarding GPU failure on Titan. There have been some hardware-related issues in the GPUs in Titan that caused some GPUs to fail, sometimes irrecoverably during some job runs. This dataset provides information regarding these failures during the execution of the submitted jobs. GPUs on Titan are uniquely identified by a serial number (SN), and they are installed in a location. A GPU can be installed in a location, then removed from that location following a failure, and then re-installed in a different location after fixing the problem. If the failure can't be recovered, the GPU might be removed entirely from Titan. There are two prominent types of failures that resulted in the removal of GPUs from Titan: Double Bit Error (DBE) and Out of the Bus (OTB). The dataset (gc_full.csv) has seven attributes, we provided a short description of these attributes in the ReadMe file. To learn more about this dataset, please refer to the git repository https://github.com/olcf/TitanGPULife and the related publication (https://ieeexplore.ieee.org/abstract/document/9355319).

42 ENGINEERING↗
DOE OSTI2023

Evaluation of Desiccation Behavior in Basalt Microfiber–Reinforced Bentonite Clay for Geological Repositories of Nuclear Spent Fuel Using Digital Image Correlation

ABSTRACT Secure storage of nuclear spent fuel (NSF) is of great concern for protecting public health and safety. The preferred long-term solution is underground containment in geological repositories, where one or more engineered barrier materials (EBM) encapsulate the NSF and separate it from the natural rock. Bentonite clay is commonly used as an EBM due to its many advantageous properties including low hydraulic conductivity, which ensures limitation of water infiltration to the system and the subsequent risk of corrosion in NSF canisters. However, bentonite clay subjected to heating from nuclear decay may form desiccation cracking. This study conducted disk-shaped free shrinkage tests and ring-shaped restrained shrinkage tests of bentonite clay samples reinforced with basalt microfibers. Digital image correlation was used as a noncontact full-field displacement measurement to track the time-evolving shrinkage and desiccation cracking phenomena and make quantified comparisons between plain bentonite and bentonite with varying contents of basalt microfibers (i.e., 0.0, 0.5, 1.0, and 1.5 % wt.). Results indicate that plain bentonite and basalt microfiber-reinforced samples showed similar free shrinkage behavior, while desiccation cracking behavior was significantly altered by adding basalt microfibers. Microfiber reinforcement effectively reduced major cracks through a “crack-bridging” effect while causing minor cracks to initiate earlier and at higher moisture contents than plain bentonite. Results infer that reinforcing plain bentonite with inorganic microfibers can potentially control desiccation cracking, leading to safer and improved nuclear waste management.

Materials Science↗
DOE OSTI2020

Experimental Investigation on Separation Behavior of Heavy-Oil Emulsion for Polymer Flooding on Alaska North Slope

The first-ever field pilot on Alaska North Slope (ANS) to validate using polymer floods for heavy-oil enhanced oil recovery is currently ongoing. One of the major concerns of the operator is the effect of polymer on oil/water-separation efficiency after polymer breakthrough. This work investigates the influence of polymer on the separation behavior of heavy-oil emulsions and evaluates the performance of emulsion breakers (EBs). In this study, two types of heavy-oil emulsions were prepared and tested at 20 and 50% water cut (WC), respectively. The bottle test method was used in the experiments, in which the separated water volume with time, the separated water quality, and the volume fraction of phases were recorded. Results showed that polymer accelerated the oil/water separation acting as an emulsion inhibitor at 20% WC but tended to impede the water separation at 50% WC. Regardless of WC, polymer resulted in poor water quality and the formation of a stable intermediate oil in water (o/w) emulsion, because of the increased viscosity of the water phase. The performance of EBs showed a complex dependency on the WC, the type of demulsifier and dosage, and the polymer concentration. Despite the varied conditions encountered in the heavy-oil/water/polymer/demulsifier system, a compound EB achieved satisfactory demulsification performance, showing the highest potential for deployment in the current ANS polymer flooding pilot. Here, we systematically studied the potential influence of polymer breakthrough on the separation behavior of heavy-oil emulsion on ANS for the first time. The findings of this study will provide practical guidance in advance for produced fluid treatment of the ongoing first-ever polymer flooding pilot on ANS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Investigations on the Thermal-hydraulic Behavior of Accident Tolerant Fuel Cladding Materials

Since the 2011 Fukushima accident, significant research has been devoted to developing accident-tolerant fuel (ATF) cladding materials. These investigations have mostly focused on the ability to resist runaway steam oxidation and retain mechanical strength and structural integrity under thermal shocks. However, much remains unknown about the materials’ thermal-hydraulic behavior, particularly under light-water reactor (LWR) operating conditions. Two phenomena that determine safety margins in both normal and off-normal operating conditions - i.e., the critical heat flux (CHF) and Leidenfrost point (LFP) temperature - have not been investigated thoroughly for ATF materials. Surface properties, such as wettability and roughness, are known to influence pool and flow boiling CHF, as well as the LFP temperature. However, little is known about the surface wettability of ATF materials, particularly at LWR pressure and temperature. Little has been done on flow-boiling CHF and quenching heat transfer, especially for droplet quenching. Nonetheless, it is known that CHF in transient conditions, e.g., an exponentially escalating power transient, can be significantly different from that expected in steady-state operation. Very few studies have investigated transient CHF, either on ATF materials or under LWR pressure and temperature. The thorough understanding of transient CHF under prototypical reactor conditions will benefit not only the deployment of ATF but also the upcoming national efforts to study transient ATF behavior in the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory. In summary, as a part of ATF development efforts, there is an urgent need to understand how and how much these materials may affect two-phase heat transfer phenomena in nuclear reactor conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Decarburization and Carburization Behavior of Grade 91 Steel in Sodium Environments

Two heats of G91 steel have been investigated in sodium at 550-650°C to understand its corrosion behaviour, microstructural evolution, and tensile properties. Sodium exposure tests of subsized tensile and coupon specimens of G91 base metal and weldment were conducted in Argonne’s forced convection sodium materials testing loops. Maximum exposure times of ~39,000 h at 550°C, ~37,000 h at 600°C, and ~20,000 h at 650°C have been achieved, respectively. Thermal aging experiments of G91 steel were conducted in parallel, and the data of the sodium-exposed specimens were compared with the thermal aging data of the same heat to isolate the thermal aging effect from the effect of sodium exposure. It was found that the tensile strength of G91 steel can be reduced by more than 50% after sodium exposures at 650°C. The effect of a sodium environment on tensile properties is largely dependent on the carburization/decarburization behavior of G91 steel exposed to sodium. The carbon concentrations in sodium in Argonne’s SMT-1 and SMT-2 loops were determined by the equilibration method. The carbon activity in sodium was established by equilibrating high-purity nickel in sodium, analyzing the material for carbon, and using the reported data on the carbon solubility for this material. The carbon activity results were combined with the carbon solubility data in sodium to establish the carbon concentration in sodium. The carbon concentrations in the SMT-1 and SMT-2 loop were estimated to be 1.23 and 0.25 ppm, respectively. With this initial success, we will continue to monitor the carbon contents in the two loops to correlate the microstructural and mechanical property changes with the sodium purity. Future experiments will also consider sodium exposure tests in controlled carbon activities. Online monitoring and control of carbon contents in sodium in nuclear reactors would also be of interest. Thermodynamic analysis was conducted to understand the carburization-decarburization behavior of G91 steel exposed to sodium in the SMT-1 and SMT-2 loops. The equilibrium carbon activity in the alloy was evaluated by the thermodynamics of M 23 C 6 carbides. The calculated carburization-decarburization boundary showed that G91 would undergo decarburization at 650°C in the SMT-1 loop and carburization at 600°C in the SMT-2 loop, which is consistent with our findings from the sodium exposure tests. Future work will include thermodynamic analysis of the carbon concentration – activity relationship including the effect of carbide-forming elements, vanadium and niobium in G91 steel. Kinetics of carbon diffusion and the effect on microstructure and mechanical performance under various service conditions will also be investigated. The ultimate goal is to understand the mechanisms and the kinetics of carbon transfer in the sodium-steel system and to provide a basis for predicting the effect of long-term decarburization-carburization process on the integrity of reactor components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Shear Behavior of Artificial Clay Seams within Bedded Salt Structures

Bedded salt contains thin layers of clay, also known as clay seams, in-between far thicker layers of salt. These inhomogeneities are thought to have first-order effects on the closure of nearby drifts and potential roof collapses. Despite their importance, characterizations of the peak shear strength and residual shear strength of clay seams in salt are extremely rare in the published literature. A previous paper reported results from laboratory direct shear experiments on clay seam samples from the Permian Basin in New Mexico. These clay seams behaved similar to intact salt, which was attributed to the abundance of salt crystals intersecting the clay seams. None of those specimens contained a distinct ¼" - ½" (6 -12 mm) thick clay seam, as has been observed in drifts at the Waste Isolation Pilot Plant (WIPP). Due to the difficulty in obtaining WIPP samples with these types of clay seams, artificial seams of bentonite and brine sandwiched between sections of salt were created and shear tested. Eight 4" diameter samples were created with either a ¼" or ½" a thick seam and then consolidated at 3000 psi prior to shear testing. The direct shear tests on these samples were performed at nominal normal stresses representative of expected WIPP in-situ conditions (500 to 1500 psi). The resulting shear stress vs. shear displacement curves exhibited a peak followed by a gradual decay of shear strength. The shear stress never transitioned to a true residual shear stress plateau, so the final shear strength at the end of each test (0.75" of shear displacement) was analyzed instead. Both the peak shear strength and the final shear strength conformed to Mohr- Coulomb behavior with friction angles and cohesion strengths consistent with a saturated, highly consolidated, clay. These new artificial clay seam results and the previous clay-interspersed-with-salt results likely bound the expected shear behavior of WIPP clay seams.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Creep-fatigue Behavior and Damage Accumulation of a Candidate Structural Material for Concentrating Solar Power Solar Thermal Receiver (Final Technical Report)

Creep-fatigue deformation is an important consideration for a thermal receiver in Concentrating Solar Power systems due to the constant static stress or pressure, diurnal cycling, and elevated service temperatures required for efficient operation. An accurate description of the creep-fatigue behavior, not available for five of the six candidate materials, is important for assessment of preliminary designs. This project has provided a detailed analysis of the creep-fatigue behavior and damage accumulation of Alloy 740H, a candidate structural material for a CSP solar thermal receiver to address a critical knowledge barrier for receiver designs identified in the CSP Gen3 Demonstration Roadmap. This project was divided in to three tasks, split between two general categories: Experimental and design methodology. Tasks 1 and 3, relating to the collection of data on Alloy 740H plate and sheet forms, respectively, were performed at the Idaho National Laboratory and used as input to Task 2, the development of design methodology performed at Argonne National Laboratory. Experimental work covered limited tensile and creep testing to fill gaps in available data that is currently available and to demonstrate how the plate of Alloy 740H tested in this work compared to historical data. A more substantial testing program for fatigue and creep-fatigue was performed, with particular emphasis on creep-fatigue as there is little available data and it is necessary to understand the creep-fatigue interaction and develop related design models. This effort includes the development of rules for the design of solar receiver components against high temperature creep-fatigue and ratcheting failure modes. The ASME Code rules for high temperature nuclear components was used to the basis of the method but adjustments will be made to reflect the generally shorter, diurnal operating cycles of thermal receivers and the relative consequences of failure, comparing nuclear to solar components. This work has provided guidance for the design of components for concentrating power facilities operating at high temperatures and undergoing high, secondary thermal stresses relative to the applied primary pressure stress. The design rules were developed for the design of Generation 3 CSP tubular receivers manufactured from Alloy 740H, but are generally applicable to a wide range of component types undergoing similar loads. Procedural design rules for components to be used in conjunction with the 2019 edition of the ASME Boiler & Pressure Vessel Code and the corresponding design data for Alloy 740H have been developed. A commentary describing the rationale behind the design rules and the data underlying the design material properties, as well as an extensive set of worked sample problems detailing the application of the rules to CSP components were developed as a part of this project, with a separate report covering these aspects in detail and included in the Appendix of this report.

14 SOLAR ENERGY↗
DOE OSTI2022

Understanding FLiNaK Salt Intrusion Behavior on Nuclear-Grade Graphite via Neutron Tomography

Graphite is an essential material as a neutron moderator in molten salt reactors (MSRs). To understand the impact of salt on the graphite structure to develop structural materials for MSRs, molten salt intrusion behavior on nuclear-grade graphite was studied. The graphite samples, IG-110 and PCEA, were tested for infiltration with LiF-NaF-KF (FLiNaK) at 750°C, 5 bar for 12 h, and, after the intrusion experiment, the graphite was analyzed by neutron imaging. The graphite and Li from FLiNaK showed great contrast in the neutron attenuation coefficient. Thus, the salt behavior in the graphite structure has been visualized for the first time without damaging the sample. The 3D image of the graphite was reconstructed after a neutron computed tomography scan, and the average salt coverage distribution of the XY surface in different depths was obtained from the reconstructed 3D images.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Understanding the Behavioral Aspects of Rate Design

Consumer demand for electricity has often been thought of as homogenous and inelastic. However, consumers may have preferences for their electricity consumption that they have been unable to realize due to the structures of electricity rates, and historic methods of regulation. As ratemaking becomes more dynamic, consumers will have a newfound ability to realize these preferences. This paper conducts a review of this issue through the lenses of utility regulation, neoclassical economics, and behavioral economics. It surveys what aspects of consumer preferences and behavior have been well established for the electricity sector and identifies gaps that could be filled by future research. This analysis has implications for stakeholders looking to understand how households will function in transactive and real time pricing environments.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Irradiation Behavior of Piezoelectric Materials for Nuclear Reactor Sensors

In-situ measurement of surface acoustic wave (SAW) resonators were used to characterize piezoelectric materials behavior in a nuclear reactor environment. Lithium niobate and aluminum nitride devices were tested up to 500°C temperature and 450 kW reactor power (1.9x10 12 n/cm 2 s). The resonant frequency responds to step changes in temperature and power. Materials’ response are inferred from the observed resonant frequency changes, in particular the kinetic behavior is used to determine mechanisms responsible for observed changes. The observed response is attributed to two mechanisms: temperature increase from gamma heating and accumulation of radiation-induced defects. Both of these mechanisms alter the physical properties of the piezoelectric materials, particularly the elastic constants. The demonstrated repeatability and reliability of SAW devices are attractive for sensor applications in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling the Yaw Behavior of Tail Fins for Small Wind Turbines: November 22, 2021 - May 21, 2024

This report describes the aerodynamic modelling of the yaw behavior of tail fins for small wind turbines (SWTs). The analysis is based on unsteady slender body theory (USBT) and is formulated to be used with the proposed tail fin module to be added to OpenFAST. Linearized USBT, which has been applied in the past to SWT tail fins, is developed in three main ways. First, USBT is extended to high yaw angles and aspect ratios by modelling the associated nonlinear vortex dynamics and the chordwise load distribution respectively. Second, we consider the effect of time-varying wind speed. The extended theory is compared to recent unpublished measurements at the University of Perugia, Italy, for the yaw behavior of delta, elliptical, and rectangular tail fins without a rotor and nacelle. The fins were released from initial yaw angles of -40 degrees and -80 degrees ; the latter is of sufficient magnitude to show the importance of the nonlinear yaw dynamics. Further, the friction in the model tail fin bearings was measured and modelled. The constants in the aerodynamic models were taken from the literature but significant improvement in accuracy is achieved by using system identification techniques to optimize the values. This leads to the third main finding: extended USBT is accurate for all generic tail fin shapes that we considered and is, therefore, very suitable for inclusion in aeroelastic codes for SWTs. The final development is of a general nonlinear equation for yaw response that is simpler than the extended USBT and is also suitable for inclusion in OpenFAST. The two nonlinear models are used to highlight the geometric requirements for good tail fin design.

distributed wind↗
DOE OSTI2023

Pluminate: Quantifying aerosol injection behavior from simulation, experimentation and observations

Marine aerosol injections are a key component in further understanding of both the potentials of deliberate injection for marine cloud brightening (MCB), a potential climate intervention (CI) strategy, and key aerosol-cloud interaction behaviors that currently form the largest uncertainty in global climate model (GCM) predictions of our climate. Since the rate of spread of aerosols in a marine environment directly translates to the effectiveness and ability of aerosol injections in impacting cloud radiative forcing, it is crucial to understand the spatial and temporal extent of injected-aerosol effects following direct injection into marine environments. The ubiquity of ship-injected aerosol tracks from satellite imagery renders observational validation of new parameterizations possible in 2D, however, 3D compatible data is more scarce, and necessary for the development of subgrid scale parameterizations of aerosol-cloud interactions in GCMs. This report introduces two novel parameterizations of atmospheric aerosol injection behavior suitable for both 3D (GCM-compatible) and 2D (observation-related) modeling. Their applicability is highlighted using a wealth of different observational data: small and larger scale salt-aerosol injection experiments conducted at SNL, 3D large eddy simulations of ship-injected aerosol tracks and 2D satellite images of ship tracks. The power of experimental data in enhancing knowledge of aerosol-cloud interactions is in particular emphasized by studying key aerosol microphysical and optical properties as observed through their mixing in cloud-like environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Simple self-consistent method for excited states in density functional theory to characterize defect-derived behavior in wide-band-gap-based microelectronic materials

This final report summarizes the results of the Laboratory Direct Research and Development (LDRD) Project Number 229740. Wide band gap semiconductors such as gallium nitride (GaN) have features highly desirable for multiple mission electronic applications. Realization of their potential requires atomic-scale understanding of electronic behavior. The principal experimental tools for electronically probing defects in GaN are chemically undifferentiating and lack a practical theoretical counterpart needed to identify and characterize specific defects. This project investigated whether a simple idea for modeling defect excited states and their associated photoluminescence (PL) energies is viable, as a path to accelerate the understanding of defect behavior and gain valuable insights into engineering new electronic materials and devices. The research implemented a non-self-consistent total-energy evaluation of a Koopmans-type estimation of an excited electronic state energy in density functional theory (DFT) calculations, and proceeded to design, implement, and assess a self-consistent method for computing excited states based upon an OCcupation-Constrained-DFT (occ-DFT). The occ-DFT was verified in test calculations of defect excited states and validated against well-characterized PL data for 3d transition metal defects in GaN. The method proved stable and robust in computing excited states and gave accurate predictions compared to experimental PL data. The combined ground state/excited-state capability proved capable of chemically differentiating defect species in GaN. In application to 3d dopants in GaN, we reinterpreted extensive experimental literature, proposed new defects as prospective candidates for use in quantum information applications, and outlined design strategies to create and exploit these potentially useful functional defects in GaN.

36 MATERIALS SCIENCE↗