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Electronic structure and effective mass of pristine and Cl-doped CsPbBr 3

Organic–inorganic lead halide perovskites (LHPs) have attracted great interest owing to their outstanding optoelectronic properties. Typically, the underlying electronic structure would determinate the physical properties of materials. But as for now, limited studies have been done to reveal the underlying electronic structure of this material system, comparing to the huge amount of investigations on the material synthesis. The effective mass of the valance band is one of the most important physical parameters which plays a dominant role in charge transport and photovoltaic phenomena. In pristine CsPbBr 3 , the Fröhlich polarons associated with the Pb–Br stretching modes are proposed to be responsible for the effective mass renormalization. In this regard, it would be very interesting to explore the electronic structure in doped LHPs. Here, we report high-resolution angle-resolved photoemission spectroscopy (ARPES) studies on both pristine and Cl-doped CsPbBr 3 . The experimental band dispersions are extracted from ARPES spectra along both $\overline{\Gamma}$–$\overline{M}$–$\overline{\Gamma}$ and $\overline{X}$–$\overline{M}$–$\overline{X}$ high symmetry directions. DFT calculations are performed and directly compared with the ARPES data. Our results have revealed the band structure of Cl-doped CsPbBr 3 for the first time, which have also unveiled the effective mass renormalization in the Cl-doped CsPbBr 3 compound. Doping dependent measurements indicate that the chlorine doping could moderately tune the renormalization strength. These results will help understand the physical properties of LHPs as a function of doping.

36 MATERIALS SCIENCE↗

Validation of prediction capability of operating space for plasma initiation in MAST-U

DYON is a plasma initiation modelling code that solves the differential equation system of the full circuit equations (plasma current, active coil currents and eddy currents in full passive structures) and 0D global energy and particle balance equations (Kim 2022 Nucl. Fusion 62 126012). In order to test the capability of the full electromagnetic plasma initiation model to predict individual discharges in experiments and thus the operating space in the device, a dedicated experimental database was built in MAST-U by scanning the prefilled gas pressure p 0 and the induced loop voltage V loop . In the experimental operating space of p 0 and V loop the lower and the upper limits of p 0 are determined by the plasma breakdown failure and the plasma burn-through failure, respectively. The lower limit of V loop is determined by the plasma burn-through failure. By directly reading the control room data used in each discharge (i.e. currents in the solenoid, poloidal field coils, and toroidal field coils, p 0 , and gas puffing rate), the full electromagnetic DYON consistently predicted the failed breakdown, failed burn-through, and successful plasma initiation discharges in the experimental database, demonstrating its capability to predict the operating space for inductive plasma initiation. The Paschen curve calculated with the effective connection length in MAST-U indicates a much higher p 0 required for plasma breakdown than the experimental data, indicating that individual field line evaluation is necessary to calculate the quantitative requirements for Townsend breakdown. The demonstration in this paper shows that the full electromagnetic DYON could be a useful simulation tool to assess the feasibility of inductive plasma initiation and to optimise operating scenarios in future devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Evaluation of a generalized least squares algorithm for infrasound beamforming with coherent background noise

Infrasonic signals of interest can occur during periods with persistent, coherent, background noise, which may be natural or anthropogenic. For high signal-to-noise (SNR) ratio transient signals, an ‘overprinting’ of the coherent background may occur, and the signal may still be detected. However, this approach fails for low SNR signals of interest, which may be obscured by coherent noise. An infrasound beamforming method based on generalized least squares (GLS) is investigated for detecting transient signals of interest in the presence of coherent and incoherent background noise. This approach relies on an estimate of the noise covariance, captured in a covariance matrix, to effectively null contributions to the array response from noisy directions of arrival. Synthetic array data is used to investigate the performance of the GLS beamformer compared to the Bartlett beamformer when coherent and incoherent backgrounds are present. Additionally, the effects of array element number and relative strength of the interfering signal on the GLS estimates is investigated. GLS empirical area under the curve estimates suggest that the beamformer can recover coherent power for a signal of interest lower in amplitude than the coherent background, but this effectiveness degrades more quickly with SNR for a four element array compared to a six or eight element infrasound array. Finally, infrasound from the Forensic Surface Experiment, a bolide signal observed at IMS array I37NO, and a volcanic signal recorded at the Alaska Volcano Observatory array ADKI are used to evaluate GLS performance on recorded data. A ten minute window was used to capture the background noise, and the coherent background signal was nulled in all three examples.

58 GEOSCIENCES↗

Scenario Creation and Power-Conditioning Strategies for Operating Power Grids with Two-Stage Stochastic Economic Dispatch

A significant difficulty associated with the use of stochastic programming to solve optimal power flow problems on a 5-minute timescale is the quality of renewable energy scenarios input by the user. This is especially true when considering power systems with high penetrations of renewable energy, e.g. wind power. This paper introduces the use of stochastic programming to solve the DC optimal power flow problem with scenarios drawn directly from high-fidelity data sets. Hence, the proposed method avoids the problem of lost physics by finding high-fidelity analogs that can describe future states of the system. Furthermore, this method can be simply extended to output multi-period scenarios to the stochastic program. We demonstrate the effectiveness of this technique by simulating dispatch operations on a synthetic test system over the course of a week.

94 GMLC - Grid Modernization Laboratory Consortium↗

Final-stage densification kinetics of direct current–sinteredZrB2

Final-stage sintering was analyzed for nominally phase pure zirconium diboride synthesized by borothermal reduction of high-purity ZrO2. Analysis was conducted on ZrB2 ceramics with relative densities greater than 90% using the Nabarro–Herring stress–directed vacancy diffusion model. Temperatures of 1900°C or above and an applied uniaxial pressure of 50 MPa were required to fully densify ZrB2 ceramics by direct current sintering. Ram travel data were collected and used to determine the relative density of the specimens during sintering. Specimens sintered between 1900 and 2100°C achieved relative densities greater than 97%, whereas specimens sintered below 1900°C failed to reach the final stage of sintering. The average grain size ranged from 1.0 to 14.7 μm. The activation energy was calculated from the slope of an Arrhenius plot that used the Kalish equation. The activation energy was 162 ± 34 kJ/mol, which is consistent with the activation energy for dislocation movement in ZrB2. The diffusion coefficients for dislocation motion that controls densification were 5.1 × 10−6 cm2/s at 1900°C and 5.1 × 10−5 cm2/s at 2100°C, as calculated from activation energy and average grain sizes. This study provides evidence that the dominant mechanism for final-stage sintering of ZrB2 ceramics is dislocation motion.

36 MATERIALS SCIENCE↗

VizEng

VisEng is a data presentation and display system directed at presenting information generated by a plant information management system. This system allows multiple levels of drilldown from a high level system management interface down to technical implementation details of the actual system. This is a system awareness infrastructure application, which is meant to bridge the role based knowledge gap and give all operation room workers understandable and actionable complete state awareness. The aggregated system resources create an expandable and scalable display methodology that can fit any use case.

Lehmer, JacobP.↗

Interregional Electricity Transmission in the United States: Realized Savings and Opportunities for Increased Value, 2014 to 2023

Interregional electricity trade in the United States reduces total energy costs, but falls short of maximizing the economic potential of existing transmission infrastructure. This analysis of thirty-two U.S. electricity system interfaces crossing grid or market seams finds an average achieved cost savings of at least $1,226 million per year. This positive impact is offset by an average annual cost of uneconomic interchange of $551 million. Additional value of at least $238 million per year could be enabled by increasing utilization. Notably, uneconomic flows and low utilization rates can persist even when the price spread between regions is large. These conclusions are derived from historical (2014–2023) data on the magnitude and direction of interregional price spreads, the magnitude and direction of net energy transfers, and how these variables coincide, but do not account for all system constraints. These findings motivate the development and deployment of solutions that improve interregional transmission operations, in parallel with robust transmission infrastructure planning. JEL Classification: Q40 Energy: General

Q40 Energy: General↗

EXPERIMENTAL EVALUATION OF ULTRASONIC VELOCITIES AND ANISOTROPY IN THE TUSCALOOSA MARINE SHALE FORMATION

Tuscaloosa Marine Shale (TMS) formation is a clay- and organic-rich emerging shale play with a considerable amount of hydrocarbon resources. Despite the substantial potential, there have been only a few wells drilled and produced in the formation over the recent years. The analyzed TMS samples contain an average of 50 wt% total clay, 27 wt% quartz and 14 wt% calcite and the mineralogy varies considerably over the small intervals. The high amount of clay leads to pronounced anisotropy and the frequent changes in mineralogy result in the heterogeneity of the formation. We studied the compressional (V P ) and shear-wave (V S ) velocities to evaluate the degree of anisotropy and heterogeneity, which impact hydraulic fracture growth, borehole instabilities, and subsurface imaging. The ultrasonic measurements of P- and S-wave velocities from five TMS wells are the best fit to the linear relationship with R 2 = 0.84 in the least-squares criteria. We observed that TMS S-wave velocities are relatively lower when compared to the established velocity relationships. Most of the velocity data in bedding-normal direction lie outside constant V P /V S lines of 1.6–1.8, a region typical of most organic-rich shale plays. For all of the studied TMS samples, the S-wave velocity anisotropy exhibits higher values than P-wave velocity anisotropy. In the samples in which the composition is dominated by either calcite or quartz minerals, mineralogy controls the velocities and V P /V S ratios to a great extent. Additionally, the organic content and maturity account for the velocity behavior in the samples in which the mineralogical composition fails to do so. The results provide further insights into TMS Formation evaluation and contribute to a better understanding of the heterogeneity and anisotropy of the play.

Geochemistry & Geophysics↗

Stage 2 Full-Scale Rotary Magnetic Gear for a Marine Hydrokinetic Generator

The goal of this project is to design, fabricate, and test a hermetically sealed 50 kilowatt (kW) multistage magnetically geared generator (MGG). This project will benefit MHK device developers by providing an MHK PTO that overcomes the reliability concerns of the mechanical gears and the sizing constraints of the direct-drive generators. Experimental Testing Data for a 6.66:1 gear ratio dual-stack magnetic gear with a measured peak torque of 1391 N-m

16 TIDAL AND WAVE POWER↗

Multiscale Patterning from Competing Interactions and Length Scales

We live in an era of complexity marked by impressive new tools powering the scientific method to accelerate discovery, prediction, and control of increasingly complex systems. In common with many disciplines and societal challenges and opportunities, materials and condensed matter sciences are beneficiaries. The volume and fidelity of experimental, computational, and visualization data available, and tools to rapidly interpret them, are remarkable. Conceptual frameworks, including multiscale, multiphysics modeling of this complexity, are fueled by the data and, in turn, guide directions for future experimental and computational strategies. In this spirit, we discuss the importance of competing interactions, length scales, and constraints as pervasive sources of spatio-temporal complexity. We use representative examples drawn from materials and condensed matter, including the important role of elasticity in some technologically important quantum materials.

36 MATERIALS SCIENCE↗

Validation of NEAMS Tools Using MSRE Data

This report documents the benchmarks developed and performed for the tools and codes developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program utilizing the MSRE experiment data. There are three focus areas explored in this work: fuel evolution, CFD, and system transient analyses. Fuel depletion is important for MSR reactor physics and fuel cycle analysis. Fuel depletion capability is currently being developed in the Griffin reactor physics code. To support this, a benchmark problem is developed using the MSRE data and an existing depletion code with flowing fuel analysis functionality (ADDER) to validate this new capability in Griffin. The ADDER calculation is compared with the TRITON-MSR results as well as the MSRE experimental data. This benchmark can be directly used to verify and validate the Griffin fuel depletion capability in future years. For CFD simulation, the MSRE CAD model is obtained from the Copenhagen Atomics and a mesh is generated for the MSRE inlet plenum. The Nek5000 code will be employed to find the flow distribution in the MSRE inlet plenum based on the mesh generated. For system analysis, a simple benchmark problem for three types of MSR system transients is developed. The SAM and SPECTRA codes are used to solve the simple problem, and the results from the two codes agree well. The SAM code is also employed to obtain the frequency response of the MSRE system at the 5 and 8 MWt power levels. The results agree well with the experiment measurements. These verification and validation efforts gives SAM users more confidence in MSR system transient simulations using SAM. Lastly, the SAM-Griffin Multiphysics coupling work is initiated. A simple one-way coupling of evaluating the precursor drift effect on the MSRE k-eff is demonstrated. This preliminary coupling work serves as the basis for future more complex Multiphysics simulation and modelling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Theoretical Particle Physics in the Data-Driven Era (Final Report)

DOE award DE-SC0021447 supports theoretical research in high energy physics. PI and students are not a part of any experimental collaboration, even if some works were done in collaboration with experimental colleagues. All research products are in the form of research articles and they are publicly available under inspirehep.net and arxiv.org, which are typical publication methods in high energy physics. No invention or patent is involved with this research. No equipment or hardware is involved with the research under this award. Research outcomes are used by colleagues in high energy physics, including both theorists and experimentalists. Therefore the outcome of research topics under this award supported the High Energy Physics experimental research program, both in understanding the data and in finding new directions for experimental exploration. The research materials are used to train undergraduate students, graduate students and postdoctoral scholars. We summarize research activity under this award in the following section and major products are listed in section 3. Section 4 contains professional presentations given by PI. Other products developed during the award period are in section 5. Students’ activities are summarized in section 6.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Classification of Ultrasonic Weld Quality using Acoustic Signatures Acquired During Manufacture

Ultrasonic welding is a process is based on generating a solid-state bond between two metals by applying moderate pressure and high intensity sound waves (20-70 kHz frequencies) at their interface. During the solid-state process numerous material, surface, instrument, and environmental factors contribute to bond formation, strength, and durability. The inherent difficulty of measuring and controlling each of these factors has, to date, made predicting bond quality elusive. In this work, a Sonics model MWB20 ultrasonic spot welder with integral base, was used to produce a variety of welds of different metal foils under varying weld conditions. Acoustic measurements were recorded throughout the measurement process. Subsequent analysis of the signals using metrics that approximate the energy dispersed during the weld proved to successfully predict weld quality. Two metrics based on normalized energy differential and Renyi entropy were developed into Python and C++ scripts for direct analysis of weld acoustic data.

36 MATERIALS SCIENCE↗

Developing a simulator-based satellite dataset for using machine learning techniques to derive aerosol-cloud-precipitation interactions in models and observations in a consistent framework

Aerosol-cloud-precipitation interactions (ACPI) remain a major uncertainty in understanding the Earth’s radiation budget and water cycle (including extremes). After decades of active research, various observationally based metrics have been developed to constrain ACPI in Earth System Models (ESMs), but direct comparison of model and data estimates can confound scientific understanding because limitations and uncertainties in sampling and retrieval procedures may combine with model deficiencies in process representations of ACPI to obstruct understanding. Furthermore, conventional ACPI metrics often vary from one regime to another, and the ACPI process representation in ESMs is also typically derived based on only a limited area/regime (even though the parameterization applies globally). To bridge the gap between models and data and to correctly describe ACPI in all regimes, we propose to construct a new CALIPSO-CloudSat merged dataset that is produced by the same algorithms used in satellite simulators in ESMs, and to use machine learning techniques to derive new ACPI metrics that can be accurately estimated by satellites and can provide meaningful constraints on cloud microphysical process representations in ESMs. The dataset will include measured and retrieved variables for aerosol, cloud, and precipitation from CALIPSO and CloudSat, and environmental variables from meteorological reanalysis. The data will be used to train a neural network to construct the ACPI metrics as a function of environmental conditions. The new ACPI formula will be used to constrain the ACPI in the Energy Exascale Earth System Model (E3SM), and to augment/reformulate the ACPI process representation in the E3SM to improve the simulation of the evolution of the atmosphere under different environmental conditions.

54 ENVIRONMENTAL SCIENCES↗

Leveraging Computational Storage Devices in Campaign Storage [Slides]

Computational storage provides new ways of accelerating data-intensive applications. In-drive data management schemes matter (O_DIRECT, clustered index). Layer violation: “cheating” one filesystem may be possible; cheating multiple layers of filesystems is hard (FS internal load balancing, fail over, compression, concurrency control). The future directions include block-based acceleration to object-based acceleration.

97 MATHEMATICS AND COMPUTING↗

Spark Channel Dynamics of Electrostatic Discharges (Rev. 1) [Slides]

To model spark discharges, this work implemented, verified, and validated: 1-D radial conservative Lagrangian hydrodynamic scheme (with heat conduction); Eddington/P1 radiative transfer approximation, time-implicit scheme; RLC circuit solver, time-implicit scheme (adaptable to other circuit types). Novel analytics EOS fit for air up to temperatures of ~150,000 K. Novel "seed" electron concept to initialize finite conductivity in spark without pre-heating the air in the channel, as typically used in spark modeling literature. Reasonable, if conservative (from an engineering viewpoint), agreement with experimental data for indirect (circuit) and direct (interferometry) measurements of spark. Many potential avenues of future work: Two-temperature dryodynamics (requires two-temperature EOS development); 2-D axisymmetric geometry for axial (z) variation, modeling delectric electrodes; Kinetic equations for time-dependent charged species populations.

42 ENGINEERING↗

Improving NOvA's Sterile Neutrino Search with the Booster Neutrino Beam

The NOvA experiment’s most recent search for eV-scale sterile neutrinos is systematically limited in the region of parameter space where $\Delta m^2_{41} \gtrsim 1~\mathrm{eV}^2$. This region of parameter space is preferred by sterile neutrino interpretations of current experimental anomalies; improving sensitivity here is high-priority. When added directly into the fit, additional data samples which are subject to orthogonal systematic uncertainties act as in-situ constraints, breaking the degeneracy between systematic uncertainties and sterile-induced oscillations. The NOvA experiment consists of two functionally identical detectors, 14.6 mrad off-axis of the NuMI beam, with the Near Detector (Far Detector) 1 km (810 km) from the beam source. The Near Detector’s position on-site at Fermilab means that it is also able to observe neutrinos from a second neutrino beam, the BNB, 160 mrad off-axis. NOvA has been taking BNB data since 2015, but has not yet analysed these data. The BNB and NuMI are subject to different beam-related uncertainties, allowing us to leverage this sample as an in-situ constraint. This poster will present the current status, preliminary simulations, and potential additional uses of this unique experimental setup

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Cool GTL for the Conversion of Biogas to Jet Fuel

Cool GTL is a new process under development for conversion of biogas from digestors or CO2 +H2 to high quality drop in jet fuel. Cool GTL is designed to be a streamlined simplified low cost process which can be cost effective for small scale biogas applications. Cool GTL has the advantage that it uses a high activity bi-reforming catalyst, in a streamlined electric reformer design, to make the synthesis gas for a high conversion slurry fischer Tropsch process followed by a trailing wax cracking reactor. In this way high quality jet fuel can be directly produced. Recent experimental test data will be presented showing product quality. The life cycle analysis LCA will also be presented as well.

09 BIOMASS FUELS↗