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At least 73 records · Page 4

Kβ X-ray Emission Spectra Analysis Using Bayesian Optimization

The Kβ X-ray emission spectrum of 3 d transition metals is rich with electronic and structural information due to strong exchange interactions with the valence shell of the metal, and has become crucial for understanding their spin and oxidation states. The spectrum is commonly treated using crystal-field multiplet theory, a semi-empirical theory that uses tunable parameters to control the strength of the effects present in X-ray emission spectroscopy (XES). However, determining the experimental values of these parameters remains a challenge. We present a methodology that applies Bayesian optimization to crystal-field multiplet theory to determine parameter values. The algorithm is tested on the X-ray emission spectra of a collection of Mn, Co, and Ni oxides. We are able to find optimal values for the four most impactful parameters: Slater−Condon reduction factors F dd , F pd , and G pd , and crystal field splitting 10 Dq . The algorithm produces significantly improved accuracy compared to current analysis methods, and probes interparameter dependencies by modeling the error landscape. This advancement enhances XES analysis by offering an approach of obtaining quantitative electronic structural information on 3 d transition metal valence shells, facilitating applications across various scientific fields.

Bayesian optimization↗

Large Ensemble Diagnostic Evaluation of Hydrologic Parameter Uncertainty in the Community Land Model Version 5 (CLM5)

Abstract Land surface models such as the Community Land Model version 5 (CLM5) seek to enhance understanding of terrestrial hydrology and aid in the evaluation of anthropogenic and climate change impacts. However, the effects of parametric uncertainty on CLM5 hydrologic predictions across regions, timescales, and flow regimes have yet to be explored in detail. The common use of the default hydrologic model parameters in CLM5 risks generating streamflow predictions that may lead to incorrect inferences for important dynamics and/or extremes. In this study, we benchmark CLM5 streamflow predictions relative to the commonly employed default hydrologic parameters for 464 headwater basins over the conterminous United States (CONUS). We evaluate baseline CLM5 default parameter performance relative to a large (1,307) Latin Hypercube Sampling‐based diagnostic comparison of streamflow prediction skill using over 20 error measures. We provide a global sensitivity analysis that clarifies the significant spatial variations in parametric controls for CLM5 streamflow predictions across regions, temporal scales, and error metrics of interest. The baseline CLM5 shows relatively moderate to poor streamflow prediction skill in several CONUS regions, especially the arid Southwest and Central U.S. Hydrologic parameter uncertainty strongly affects CLM5 streamflow predictions, but its impacts vary in complex ways across U.S. regions, timescales, and flow regimes. Overall, CLM5's surface runoff and soil water parameters have the largest effects on simulated high flows, while canopy water and evaporation parameters have the most significant effects on the water balance.

54 ENVIRONMENTAL SCIENCES↗

ACRRF High-Bay Dose Calculations using MCNP (Part A)

Analytical tools and models have been developed as a starting point for directly assessing dose in the Annular Core Research Reactor Facility (ACRRF) due to reactor operation. Key results include peak dose along the Central Cavity (CC) centerline (beamline) at the cavity level, dose throughout the High-Bay (HB), and dose on the facility roof for partially-shielded reactor operation where the 4” insert is removed from the CC Shield Plug (SP). Model results in the beamline are benchmarked against measured doses from passive dosimetry evaluations. Personnel total (neutron and gamma) dose in the ACRRF HB is calculated using Monte Carlo N-Particle (MCNP). Various CC and SP configurations are analyzed, including unshielded (no SP) and partially shielded (SP installed but 4” insert removed). Novel application of Variance Reduction (VR) techniques, namely the Surface Source Write (SSW) and Surface Source Read (SSR) capabilities in MCNP, enable impressive resolution (in a Monte Carlo modeling sense) of dose throughout much the facility. The VR techniques reduce stochastic error for challenging tallies, with more advanced techniques explored in the companion to this report (Part B) [1]. Supplementary studies (including a verification analysis) and pedagogic evaluations in Part B involve neutron spectra, angular distributions, and the dose impact of facility characteristics. With the SP 4” insert removed and the Lead-Boron (44”) Bucket (LB–44) in the reactor cavity, Total Effective Dose (TED) within the CC beamline is ≈140 rem per 300 MJ of reactor yield (or 3900 rem per hour at 100% Steady-State (SS) power). With no SP (unshielded) and a Free-Field (FF) cavity, TED within the beamline is ≈610 rem per 300 MJ (or 17000 rem per hour at 100% SS power). Due to the predicted collimation of radiation by the reactor pool (and partial SP, if present), beamline dose is much greater than the scattered radiation field surrounding the cavity and reactor tank. Comparisons are made to beamline dosimetry measurements to validate the model. Model predictions agree reasonably well (⪅10%) with measured quantities of neutron fluence, gamma fluence, and spectral metrics. Away from the beamline, comparisons made to previous dose measurements in the HB agreement within an order of magnitude.

61 RADIATION PROTECTION AND DOSIMETRY↗

Ab Initio Molecular Dynamics Spectra for Characterization of Hydrated Al 2 O 3 Supported MoO x

The structure of supported MoO x /Al 2 O 3 catalysts is investigated using ab initio molecular dynamics (AIMD) and density-functional theory (DFT). Phase diagrams were computed to understand the hydroxylation coverage as a function of the temperature, H 2 O partial pressure, and MoO x loading. We relate the shifts in experimental Raman vibrational frequencies under hydrated conditions to hydrogen bonding interactions and the MoO x anchoring location. We showcase that the use of AIMD as a benchmark for DFT can provide insight into how, under certain hydrated conditions, DFT excels as an inexpensive method for computing vibrational frequencies, while, under dehydrated conditions, it is susceptible to the largest errors. Additionally, to facilitate the analysis of the hydroxyl region of experimental infrared spectra, we compute the power spectra of individual hydroxyls and see a strong relationship between OH stretching frequencies and the surrounding coordination environment, which are also impacted by anchored MoO x . Here, we compare computational and experimental IR and Raman spectra of catalysts synthesized herein under the same conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

WSF PISA example for SAFER pilot

On October 15, 2021, the Radioactive and Hazardous Waste Management Facility Manager declared a Potential Inadequacy in the Safety Analysis (PISA) due to a new information relating to an error discovered in calculation AB-WSF-20-002. Calculation AB-WSF-20-002 is used to determine source terms and heat release rates for vehicle and aircraft impacts with fuel fires involving TRU waste containers. The source term for an aircraft’s impact has different source terms factors (i.e., DR, ARF, RF, LPF) that are applied to multiple categories of drums impacted in the accident scenario based on the physical stresses of the aircraft impact and involvement in the subsequent fuel pool fire. The source terms of the multiple categories of affected drums are summed to determine the final source term for the accident scenario. Certain categories of affected drums are modeled to lose their lid, causing material to eject and burn unconfined on the ground. For these specific categories, a lower ARF value was incorrectly applied in AB-WSF-20-002 (i.e., an ARF value of 1E-3 was used instead of the DOE-STD-5506-2007 directed ARF value of 1E-2). For these categories, the ARF is applied to a relatively small number of low-activity drums (i.e., 17 drums at 2.9 PE-Ci each) compared to the total number of drums affected (i.e., 166 drums totaling 621.8 PE-Ci). Therefore, this error is not expected to significantly increase final dose for the accident scenario. No immediate actions or compensatory measures are required to maintain the facility in a safe condition.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Evaluation of KDP Estimation Algorithm Performance in Rain Using a Known-Truth Framework

Accurate estimation of specific differential phase ( K DP ) is necessary for rain rate estimation, attenuation correction, and hydrometeor classification algorithms. There are numerous published methods to process polarimetric radar observations of propagation differential phase shift (Φ DP ) and estimate K DP , but the corresponding K DP estimate uncertainty is unquantified. This study provides guidance on how commonly used K DP estimation algorithms perform in various environments. Here, we create numerous synthetic (“true”) K DP profiles, integrate over them to obtain “smoothed” Φ DP , and then add noise typical of S-band operational weather radar measurements. Each algorithm is applied to our noisy Φ DP profiles and compared to the true K DP profile such that the errors and uncertainty are quantified. The synthetic K DP profiles are Gaussian in shape, which allows systematic variations in their magnitude and width to determine how each algorithm performs in smooth, slowly changing K DP profiles, as well as steep profiles. Results demonstrate that algorithm performance is dependent on the Φ DP field received. These results are further supported by an error analysis of each algorithm for two more complicated synthetic K DP profiles. Some K DP algorithms allow users to change various tuning parameters; a subset of these tuning parameters is tested to provide guidance on how changing these parameters impacts algorithm performance. We then provide evidence that our known-truth framework provides insight into algorithm performance in observed data through two case studies.

54 ENVIRONMENTAL SCIENCES↗

EWPD in the SMEFT to dimension eight

We calculate the O H † H 2 / Λ 4 corrections to LEP electroweak precision data using the geometric formulation of the Standard Model Effective Field Theory (SMEFT). We report our results in simple-to-use interpolation tables that allow the interpretation of this data set to dimension eight for the first time. We demonstrate the impact of these previously unknown terms in the case of a general analysis in the SMEFT, and also in the cases of two distinct models matched to dimension eight. Neglecting such dimension-eight corrections to LEP observables introduces a theoretical error in SMEFT studies. We report some preliminary studies defining such a theory error, explicitly demonstrating the effect of previously unknown dimension-eight SMEFT corrections on LEP observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NEXUS Qubit Analysis: Jump Rates and Efciencies

Correlated qubit errors are a hinderance to quantum computing, but when using quantum chips as a particle detector, they can be a sign of energy deposits. Using a four transmon qubit chip in the NEXUS fridge at Fermilab, we have taken data to better understand the impact ionizing radiation has on the correlated errors. To analyze this data, we need a jump detection code that is robustly tested with understood efficiencies. In this work, we describe the process of getting these efficiencies using a rolling $\chi^2$ jump detection code.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Here we present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the $B$ 1 and $B$ 2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B 1 and B 2 magnetostrictive coefficients in the range of 0–1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for $B$ 1 and $B$ 2 , only the genetic algorithm optimized results can capture the second peak in the $B$ 1 magnetostrictive coefficient which occurs near approximately 800 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An asymptotic-preserving 2D-2P relativistic Drift-Kinetic-Equation solver for runaway electron simulations in axisymmetric tokamaks

We propose an asymptotic-preserving (AP), uniformly convergent numerical scheme for the relativistic collisional Drift-Kinetic Equation (rDKE) to simulate runaway electrons in axisymmetric toroidal magnetic field geometries typical of tokamak devices. The approach is derived from an exact Green's function solution with numerical approximations of quantifiable impact, and results in a simple, two-step operator-split algorithm, consisting of a collisional Eulerian step, and a Lagrangian orbit-integration step with analytically prescribed kernels. The AP character of the approach is demonstrated by analysis of the dominant numerical errors, as well as by numerical experiments. We demonstrate the ability of the algorithm to provide accurate answers regardless of plasma collisionality on a circular axisymmetric tokamak geometry.

97 MATHEMATICS AND COMPUTING↗

Red–green–blue Boolean image analysis of particulate debris laced with luminescent tracers

Abstract Particulate mass estimation from 3-pixel images is desirable in many fields. Red–green–blue (RGB) analysis and Boolean logic were shown to estimate the mass of luminescent tracers in microscopic images. With a controlled background intensity, an estimation error of 1.8 to 3.5% was achieved; in uncontrolled backgrounds, an error of about 18% was achieved. RGB analysis is a valuable tool for spatial location of particulates. This work shows it is possible to estimate the particulate mass in an image and gives RGB an extension into mass quantification that has far-reaching impacts in fields involving the fate and transport of particulate matter. Graphical abstract

36 MATERIALS SCIENCE↗

Getting brighter: Impacts of improved day-ahead solar forecasts in high-solar, high-storage electricity systems

This paper analyzes the impacts of improved day-ahead solar forecasts on costs and dispatch in the solar-rich Southeast U.S. It uses an optimized high-solar, high-storage resource portfolio in which solar generation capacity accounts for 45 % of total installed capacity (34 %–36 % of generation) and energy storage capacity (43 GW) is equivalent to 33 % of peak demand. In a base scenario, improved day-ahead solar forecasts reduce production costs by $\$87$ million per year ($\$0.13$ per MWh load, $2023$$). This level of savings is within the range or lower than earlier studies of solar forecast improvements at lower levels of solar generation (<25 % of total generation). In this study, solar expansion was accompanied by two important sources of flexibility for managing solar forecast error: energy storage and day-ahead solar curtailment. Furthermore, the analysis finds that regional coordination complements day-ahead solar forecast improvements while natural gas commitment flexibility is a substitute for forecast improvements, as the improved solar forecast leads to sub-optimal commitment of thermal units. Day-ahead solar forecast improvements reduce reserves required to manage forecast error by 30 %. Fewer reserves to manage large, infrequent solar forecast errors could be an important benefit of improved solar forecasts.

14 SOLAR ENERGY↗

Impact of Measured Spectrum Variation on Solar Photovoltaic Efficiencies Worldwide

In photovoltaic power ratings, a single solar spectrum, AM1.5, is the de facto standard for record laboratory efficiencies, commercial module specifications, and performance ratios of solar power plants. More detailed energy analysis that accounts for local spectral irradiance, along with temperature and broadband irradiance, reduces forecast errors to expand the grid utility of solar energy. Here, ground-level measurements of spectral irradiance collected worldwide have been pooled to provide a sampling of geographic, seasonal, and diurnal variation. Applied to nine solar cell types, the resulting divergence in solar cell efficiencies illustrates that a single spectrum is insufficient for comparisons of cells with different spectral responses. Cells with two or more junctions tend to have efficiencies below that under the standard spectrum. Silicon exhibits the least spectral sensitivity: relative weekly site variation ranges from 1% in Lima, Peru to 14% in Edmonton, Canada.

energy yield↗

Multi-layered Energy Management Framework for Extreme Fast Charging Stations Considering Demand Charges, Battery Degradation, and Forecast Uncertainties

To achieve a cost-effective and expeditious charging experience for extreme fast charging station (XFCS) owners and electric vehicle (EV) users, the optimal operation of XFCS is crucial. It is however challenging to simultaneously manage the profit from energy arbitrage, the cost of demand charges, and the degradation of a battery energy storage system (BESS) under uncertainties. This paper, therefore, proposes a multi-layered multi-time scale energy flow management framework for an XFCS by considering long- and short-term forecast uncertainties, monthly demand charges reduction, and BESS life degradation. In the proposed approach, an upper scheduling layer (USL) ensures the overall operation economy and yields optimal scheduling of the energy resources on a rolling horizon basis, thereby considering the long-term forecast errors. A lower dispatch layer (LDL) takes the short-term forecast errors into account during the real-time operation of the XFCS. Per the latest research, monthly demand charges can be as high as 90% of the total monthly bills for EV fast charging stations; to this end, this paper takes the first attempt at the reduction of demand charges cost by considering the trade-off between the energy cost and monthly demand charges. Contrasting literature, this work allocates an energy reserve in the BESS stored energy to deal with the impact of short-term forecast errors on the optimized real-time operation of the XFCS. Moreover, degradation modeling considers the trade-off between short-term benefits and long-term BESS life degradation. As a result, case studies and a comparative analysis prove the efficacy of the proposed framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Probabilistic Look-ahead Contingency Analysis Integration with Commercial Tool and Practical Data

This paper presents an initial effort of integrating a smart sampling-based probabilistic look-ahead contingency analysis algorithm with General Electric (GE) Grid Solutions’ commercial energy management system (EMS) tool as a proof-of-concept for a seamless research tool integration using real world large-scale grid data. With the increasing impact of random forces such as variable generation and load, their stochastic behaviors cannot be ignored. However, the current practices are still dominated by deterministic tools. They are becoming increasingly inadequate for the future grid. The developed look-ahead contingency analysis algorithm incorporates forecast errors of variable energy and load to address the challenges brought by the increasing uncertainty of power system. The algorithm can reveal the potential violations caused by the variance of variable energy and load that are not normally detected by traditional deterministic approaches. To test its performance under practical environments ( real data with real commercial tool), significant efforts have been made to prepare test cases, modify GE EMS tool, and adapt an extreme value distribution algorithm to analyze the GE EMS’s violation-only outputs. The test results clearly demonstrate the effectiveness of the developed algorithm as new transformer violations that were not previously detected have been identified. This performance provides better situational awareness to engineers for their decision-making process under uncertainty. Moreover, with the discussion of computational performance and future work, this paper has shown a clear path for integrating the probabilistic algorithm with commercial tools to make us better equipped for the changing power system.

Modeling and simulation of power systems, constrai↗

The right conditions for high-precision dynamic temperature and heat capacity measurement via pyrometry and conductivity

The pursuit of accurate bulk temperature T under extreme conditions has been a long-standing goal of the high pressure science community, complicated by a lack of data to inform models. To reach these extremely high-pressure, high-temperature (high P − T) conditions, a combination of dynamic and heated static experiments (e.g., diamond or gem anvil cel experiments) are used. For example, in a diamond anvil cell (DAC) experiment, a sample placed in the DAC is first pressurized. Following pressurization, the sample T is increased either by heating the entire DAC (usually using resistive heating, and limited to ∼1000K) or by applying intense laser power to the sample surfaces. In a dynamic experiment, the process of pressurizing the sample also heats it. In the case of shock physics experiments, such heating is substantial, easily reaching thousands of Kelvin; in our work we have seen T ∼17000K. Most methods of measuring temperature at ambient are not compatible with experiments under these high-pressure, high-temperature conditions: thermocouples break, melt, or have conductivity properties that differ from ambient where they are calibrated; thermometers would melt; both are too slow. As a result most methods are based on non-contact techniques such as x-ray diffraction broadening, neutron scattering, or optical methods. Of these, optical methods using the visible and near-infrared region of the spectrum are the most commonly used as the sources and detectors are readily available. In the case of optical methods the optical depth, and therefore the measurement location, is limited to the surface. When a window or anvil material is used, heat flows from the sample into the window/anvil. Likewise, if the sample undergoes a change in thermodynamic state, such as expansion upon release, different T may be expected. As a result, the surface or apparent temperature T app measurement will differ from the bulk or interior temperature that is desired. This surface measurement must be related to the bulk measurement using thermal transport models and material models. While it is tempting to conclude that one should just use x-ray methods that directly probe the interior, even these methods have been shown to depend on thermal transport and material models. Regardless of the method used to create the high P − T condition, therefore, we must understand the role of thermal transport and material models upon our interpretation of the T measurement, as well as the errors and uncertainties associated with the choice of models used in the analysis. This is a substantial area of research and this paper is by no means a complete survey of the relevant sources of uncertainty. For example, we have yet to begin to address alternate transport models in a detailed manner (e.g., Tan-Ahrens), or the many models that use additional layers to approximate melting, turbulence, or epitaxial phenomena). Likewise, we have not explored the impact upon uncertainty of thermal models that use temperature-dependent thermal transport coefficients, or the wide range of material models that can be applied. Instead, this paper focuses on using one simple model, the Urtiew-Grover model, to understand the sources of error in T measurement so that we may identify how best to focus future research efforts to return the best improvements and avoid working on over-optimizing a single type of measurement. To this end, we work through some of the best and worst case scenarios for T measurement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Deep Learning of Dark Energy Spectroscopic Instrument Mock Spectra to Find Damped Lyα Systems

We have updated and applied a convolutional neural network (CNN) machine-learning model to discover and characterize damped Ly α systems (DLAs) based on Dark Energy Spectroscopic Instrument (DESI) mock spectra. We have optimized the training process and constructed a CNN model that yields a DLA classification accuracy above 99% for spectra that have signal-to-noise ratios (S/N) above 5 per pixel. The classification accuracy is the rate of correct classifications. This accuracy remains above 97% for lower S/N ≈1 spectra. This CNN model provides estimations for redshift and H i column density with standard deviations of 0.002 and 0.17 dex for spectra with S/N above 3 pixel -1 . Also, this DLA finder is able to identify overlapping DLAs and sub-DLAs. Further, the impact of different DLA catalogs on the measurement of baryon acoustic oscillations (BAO) is investigated. The cosmological fitting parameter result for BAO has less than 0.61% difference compared to analysis of the mock results with perfect knowledge of DLAs. This difference is lower than the statistical error for the first year estimated from the mock spectra: above 1.7%. We also compared the performances of the CNN and Gaussian Process (GP) models. Our improved CNN model has moderately 14% higher purity and 7% higher completeness than an older version of the GP code, for S/N > 3. Both codes provide good DLA redshift estimates, but the GP produces a better column density estimate by 24% less standard deviation. A credible DLA catalog for the DESI main survey can be provided by combining these two algorithms.

79 ASTRONOMY AND ASTROPHYSICS↗

What, why and when to go virtual: An international analysis of early adopters of virtual building energy codes inspections

To meet greenhouse gas reduction targets, several countries are pursuing more ambitious policies in their buildings and construction sectors, such as introducing zero net energy/carbon building codes. Countries often report not having enough qualified staff for performing building energy code inspections and many are exploring faster, easier, and more reliable methods to check the compliance of buildings with their codes. Building inspections are a critical element for ensuring code compliance and they have traditionally been performed in person. However, in-person inspections can be labor and travel intensive, costly, and prone to human error. In this paper, the authors explore how virtual inspections, particularly in light of the recent COVID-19 pandemic, have impacted processes for building code compliance checks in jurisdictions and communities around the world. Here, the authors collected data on four key parameters (time and financial savings, scope of inspections, changing practices and technological innovation, and benefits to consumers) from six jurisdictions and communities in five countries (Australia, Canada, Singapore, United Arab Emirates, and the United States) to analyze the impacts of virtual inspections on code compliance checks. The analysis found the greatest value from virtual inspections in geographically dispersed regions and for cities experiencing rapid building construction. The study also explored emerging technologies that are being piloted for virtual inspections. Although many of these technologies hold promise, more resources and capacity are needed to make them viable for use in building energy code inspections.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗