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At least 325 records · Page 18

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu + , Zn + , Zn 2+ , and Mn + in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew–Zunger self-interaction correction (PZ-SIC) in the Fermi–Löwdin Orbital (FLO) SIC framework. In the case of FLO-PBE, typical errors are reduced to less than 0.1 eV. Furthermore, analysis of the results using DFT energies evaluated on self-interaction-corrected densities [DFT(@FLO)] indicates that the density-driven contributions to the FLO-DFT adsorption energy corrections are roughly the same size in DFT = LSDA and PBE, but the total corrections due to removing self-interaction are larger in LSDA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constraining gravity with a new precision 𝐸 𝐺 estimator using Planck + SDSS BOSS data

The 𝐸 𝐺 statistic is a discriminating probe of gravity developed to test the prediction of general relativity (GR) for the relation between gravitational potential and clustering on the largest scales in the observable Universe. We present a novel high-precision estimator for the 𝐸 𝐺 statistic using CMB lensing and galaxy clustering correlations that carefully matches the effective redshifts across the different measurement components to minimize corrections. A suite of detailed tests is performed to characterize the estimator’s accuracy, its sensitivity to assumptions and analysis choices, and the non-Gaussianity of the estimator’s uncertainty is characterized. After finalization of the estimator, it is applied to Planck CMB lensing and SDSS CMASS and LOWZ galaxy data. We report the first harmonic space measurement of 𝐸 𝐺 using the LOWZ sample and CMB lensing and also updated constraints using the final CMASS sample and the latest Planck CMB lensing map. We find $\hat{𝐸}$$^{Planck+CMASS}_{𝐺}$ = 0.3⁢6$^{+0.06}_{−0.05}$⁢(68.27%) and $\hat{𝐸}$$^{Planck+LOWZ}_{𝐺}$ = 0.4⁢0$^{+0.11}_{−0.09}$⁢(68.27%), with additional subdominant systematic error budget estimates of 2% and 3%, respectively. Using Ω m,0 constraints from Planck and SDSS BAO observations, Λ⁢CDM-GR predicts 𝐸$^{GR}_ {𝐺}$⁡(𝑧 =0.555) = 0.401 ± 0.005 and 𝐸$^{GR}_{𝐺}$⁡(𝑧 =0.316) = 0.452 ± 0.005 at the effective redshifts of the CMASS and LOWZ based measurements. We report the measurement to be in good statistical agreement with the Λ⁢CDM-GR prediction and report that the measurement is also consistent with the more general GR prediction of scale independence for 𝐸 𝐺 . Furthermore, this work provides a carefully constructed and calibrated statistic with which 𝐸 𝐺 measurements can be confidently and accurately obtained with upcoming survey data.

79 ASTRONOMY AND ASTROPHYSICS↗

On the Training and Generalization of Deep Operator Networks

Here, we present a novel training method for deep operator networks (DeepONets), one of the most popular neural network models for operators. DeepONets are constructed by two subnetworks, namely the branch and trunk networks. Typically, the two subnetworks are trained simultaneously, which amounts to solving a complex optimization problem in a high dimensional space. In addition, the nonconvex and nonlinear nature makes training very challenging. To tackle such a challenge, we propose a two-step training method that trains the trunk network first and then sequentially trains the branch network. The core mechanism is motivated by the divide-and-conquer paradigm and is the decomposition of the entire complex training task into two subtasks with reduced complexity. Therein the Gram–Schmidt orthonormalization process is introduced which significantly improves stability and generalization ability. On the theoretical side, we establish a generalization error estimate in terms of the number of training data, the width of DeepONets, and the number of input and output sensors. Numerical examples are presented to demonstrate the effectiveness of the two-step training method, including Darcy flow in heterogeneous porous media.

deep operator networks↗

Nuclear data uncertainty propagation applied to the versatile test reactor conceptual design

We report the Versatile Test Reactor (VTR) currently under development is a 300 MWth sodium-cooled fast reactor (SFR) fueled with ternary metal alloy fuel, which aims to accelerate the testing of advanced nuclear fuels, materials, instrumentation, and sensors in high flux environments that are necessary to license the next generation of advanced reactor concepts. To support the VTR design process, uncertainties associated with the nuclear data has been propagated through the reactor core neutronics calculation to global parameters of interest, such as the core multiplication factor, kinetic parameters, and various reactivity feedback coefficients, following the sensitivity based uncertainty propagation approach. By folding the sensitivity coefficients, separately computed by the generalized perturbation theory code PERSENT and Monte Carlo code Serpent 2, with the variance-covariance matrices from COMMARA-2.0, we obtain the reaction-wise, isotope-wise, and overall uncertainties for each response of interest due to nuclear data uncertainty. With Serpent 2, the statistical error of the uncertainty is obtained by propagating the statistical error of the sensitivity coefficients through the same process using a newly developed uncertainty propagation method. From both codes, the overall top uncertainty contributors are found to be the cross section of Fe-56 elastic scattering, Na-23 elastic scattering, and U 238 inelastic scattering. The large contributions of the Fe-56 elastic scattering cross sections to global parameters are due to its relatively large relative uncertainty of 5–10% in nuclear data and the large volume of Fe-containing reflector assemblies in the fairly compact VTR core design. Both codes agreed well for the overall uncertainty estimates of all responses of interest, except the delayed neutron fraction, prompt neutron generation time, and the coolant density feedback coefficient, where Serpent 2 yielded a much larger value than PERSENT due to the large statistical error of sensitivity coefficients. The calculated uncertainties are also compared to those associated with other SFR cores. Another outcome of this study is a variance-covariance matrix of reactivity coefficients, which can be used in the subsequent uncertainty propagation to the system level to investigate the impact of identified uncertainties on system responses in the safety analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Characterizing Performance of Freshwater Wetland Methane Models Across Time Scales at FLUXNET-CH 4 Sites Using Wavelet Analyses

Process-based land surface models are important tools for estimating global wetland methane (CH 4 ) emissions and projecting their behavior across space and time. So far there are no performance assessments of model responses to drivers at multiple time scales. In this study, we apply wavelet analysis to identify the dominant time scales contributing to model uncertainty in the frequency domain. We evaluate seven wetland models at 23 eddy covariance tower sites. Our study first characterizes site-level patterns of freshwater wetland CH 4 fluxes (FCH 4 ) at different time scales. A Monte Carlo approach was developed to incorporate flux observation error to avoid misidentification of the time scales that dominate model error. Our results suggest that (a) significant model-observation disagreements are mainly at multi-day time scales (<15 days); (b) most of the models can capture the CH 4 variability at monthly and seasonal time scales (>32 days) for the boreal and Arctic tundra wetland sites but have significant bias in variability at seasonal time scales for temperate and tropical/subtropical sites; (c) model errors exhibit increasing power spectrum as time scale increases, indicating that biases at time scales <5 days could contribute to persistent systematic biases on longer time scales; and (d) differences in error pattern are related to model structure (e.g., proxy of CH 4 production). Our evaluation suggests the need to accurately replicate FCH 4 variability, especially at short time scales, in future wetland CH 4 model developments.

58 GEOSCIENCES↗

Development and implementation of high-throughput proteomic and metabolomics assays by using advanced chromatographic and mass spectrometric systems (CRADA Final Report)

The mission of this CRADA with Agilent was to couple powerful MS platforms (QQQ, IM-QTOFMS) with Agilent’s novel Ultra-High-Performance Liquid Chromatography (UHPLC) fast metabolomic workflows and perform ABF Machine Learning (ML) to generated datasets. Agilent transferred UHPLC methods to PNNL and LBNL and methods were implemented and demonstrated in both labs, achieving total acquisition times of < 10 min. Metabolites analyzed using Agilent’s shared methods included metabolites from central carbon metabolism, common across hosts, and metabolites unique to engineered strains. Standards were acquired in an UHPLC-Drift Tube Ion Mobility Mass Spectrometer (DTIMS) system for the first time within the context of ABF and methods were optimized based on Agilent’s protocols. Samples from ABF hosts Pseudomonas putida, Aspergillus pseudoterreus, Aspergillus niger and Rhodosporidium toruloides were analyzed using the UHPLC-DTIMS platform for a total of 276 runs. A data analysis workflow compatible with the Experimental Data Depot (EDD) and completely shareable was developed for the acquired UHPLC-DTIMS data. Samples were analyzed using a Data Independent Acquisition Approach (DIA), which for most of the standards provided more transitions therefore increasing detection confidence. Using the data acquired by PNNL, LBNL, and Agilent’s specifications from previous ML projects, SNL applied an ensemble ML strategy to pick the best performing model for automated LC-method selection. Finally, with the contribution of the participant labs and Agilent, SNL developed an Automated Method Selection (AMS) software tool to predict the best liquid chromatography method for analysis of any new molecules of interest. Samples with novel pathways and new metabolite targets of interest are generated at a high pace in the ABF. Overall, the project advanced rapid metabolomics by combining liquid chromatography, ion mobility spectrometry, and data-independent mass spectrometry with machine learning. This multidimensional approach uses retention time, collision cross-section, precursor mass, and fragment-ion information to distinguish chemically similar metabolites that can be difficult to resolve using conventional liquid- or gas-chromatography methods. The resulting workflow also provided automated metabolite-identification error estimates, addressing a recognized need for statistical confidence measures in metabolomics.

Petzold, Christopher [Lawrence Berkeley National L↗

Measuring the Conditional Luminosity and Stellar Mass Functions of Galaxies by Combining the Dark Energy Spectroscopic Instrument Legacy Imaging Surveys Data Release 9, Survey Validation 3, and Year 1 Data

In this investigation, we leverage the combination of the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Surveys Data Release 9, Survey Validation 3, and Year 1 data sets to estimate the conditional luminosity functions and conditional stellar mass functions (CLFs and CSMFs) of galaxies across various halo mass bins and redshift ranges. To support our analysis, we utilize a realistic DESI mock galaxy redshift survey (MGRS) generated from a high-resolution Jiutian simulation. An extended halo-based group finder is applied to both MGRS catalogs and DESI observation. By comparing the r- and z-band luminosity functions (LFs) and stellar mass functions (SMFs) derived using both photometric and spectroscopic data, we quantified the impact of photometric redshift (photo-z) errors on the galaxy LFs and SMFs, especially in the low-redshift bin at the low-luminosity/mass end. By conducting prior evaluations of the group finder using MGRS, we successfully obtain a set of CLF and CSMF measurements from observational data. We find that at low redshift, the faint-end slopes of CLFs and CSMFs below ~10 9 h –2 L ⊙ (or h –2 M ⊙ ) evince a compelling concordance with the subhalo mass functions. After correcting the cosmic variance effect of our local Universe following Chen et al., the faint-end slopes of the LFs/SMFs turn out to also be in good agreement with the slope of the halo mass function.

79 ASTRONOMY AND ASTROPHYSICS↗

Abundance of Major Cell Wall Components in Natural Variants and Pedigrees of Populus trichocarpa

The rapid analysis of biopolymers including lignin and sugars in lignocellulosic biomass cell walls is essential for the analysis of the large sample populations needed for identifying heritable genetic variation in biomass feedstocks for biofuels and bioproducts. In this study, we reported the analysis of cell wall lignin content, syringyl/guaiacyl (S/G) ratio, as well as glucose and xylose content by high-throughput pyrolysis-molecular beam mass spectrometry (py-MBMS) for >3,600 samples derived from hundreds of accessions of Populus trichocarpa from natural populations, as well as pedigrees constructed from 14 parents (7 × 7). Partial Least Squares (PLS) regression models were built from the samples of known sugar composition previously determined by hydrolysis followed by nuclear magnetic resonance (NMR) analysis. Key spectral features positively correlated with glucose content consisted of m/z 126, 98, and 69, among others, deriving from pyrolyzates such as hydroxymethylfurfural, maltol, and other sugar-derived species. Xylose content positively correlated primarily with many lignin-derived ions and to a lesser degree with m/z 114, deriving from a lactone produced from xylose pyrolysis. Models were capable of predicting glucose and xylose contents with an average error of less than 4%, and accuracy was significantly improved over previously used methods. The differences in the models constructed from the two sample sets varied in training sample number, but the genetic and compositional uniformity of the pedigree set could be a potential driver in the slightly better performance of that model in comparison with the natural variants. Broad-sense heritability of glucose and xylose composition using these data was 0.32 and 0.34, respectively. In summary, we have demonstrated the use of a single high-throughput method to predict sugar and lignin composition in thousands of poplar samples to estimate the heritability and phenotypic plasticity of traits necessary to develop optimized feedstocks for bioenergy applications.

09 BIOMASS FUELS↗

A Fast Solver for the Fractional Helmholtz Equation

The purpose of this paper is to study a Helmholtz problem with a spectral fractional Laplacian, instead of the standard Laplacian. Recently, it has been established that such a fractional Helmholtz problem better captures the underlying behavior in Geophysical Electromagnetics. In this work, we establish the well-posedness and regularity of this problem. We introduce a hybrid spectral-finite element approach to discretize it and show well-posedness of the discrete system. In addition, we derive a priori discretization error estimates. Finally, we introduce an efficient solver that scales aswell as the best possible solver for the classical integer-order Helmholtz equation. We conclude withseveral illustrative examples that confirm our theoretical findings.

97 MATHEMATICS AND COMPUTING↗

Evaluating the potential of short-term instrument deployment to improve distributed wind resource assessment

Distributed wind projects, which are connected at the distribution level of an electricity system or in off-grid applications to serve specific or local energy needs, often rely solely on wind resource models to establish wind speed and energy generation expectations. Historically, anemometer loan programs have provided an affordable avenue for more accurate onsite wind resource assessment, and the lowering cost of lidar systems has shown similar advantages for more recent assessments. While a full 12 months of onsite wind measurement is the standard for correcting model-based long-term wind speed estimates for utility-scale wind farms, the time and capital investment involved in gathering onsite measurements must be reconciled with the energy needs and funding opportunities that drive expedient deployment of distributed wind projects. Much literature exists to quantify the performance of correcting long-term wind speed estimates with 1 or more years of observational data, but few studies explore the impacts of correcting with months-long observational periods. This study aims to answer the question of how short you can go in terms of the observational time period needed to make impactful improvements to model-based long-term wind speed estimates. Three algorithms, multivariable linear regression, adaptive regression splines, and regression trees, are evaluated for their skill at correcting long-term wind resource estimates from the European Centre for Medium-Range Weather Forecasts Reanalysis version 5 (ERA5) using months-long periods of observational data from 66 locations across the US. On average, correction with even 1 month of observations provides significant improvement over the baseline ERA5 wind speed estimates and produces median bias magnitudes and relative errors within 0.22 m s −1 and 4 percentage points of the median bias magnitudes and relative errors achieved using the standard 12 months of data for correction. However, in cases when the shortest observational periods (1 to 2 months) used for correction are not well correlated with the overlapping ERA5 reference, the resultant long-term wind speed errors are worse than those produced using ERA5 without correction. Summer months, which are characterized by weaker relative wind speeds and standard deviations for most of the evaluation sites, tend to produce the worst results for long-term correction using months-long observations. The three tested algorithms perform similarly for long-term wind speed bias; however, regression trees perform notably worse than multivariable linear regression and adaptive regression splines in terms of correlation when using 6 months or less of observational data for correction. Translating the analysis to wind energy, median relative errors in the capacity factor are on average within 10 % using 1 month of training. If the observation period used for correction is not well correlated with the reference data, however, misrepresentation of the observed capacity factor can be substantial. The risk associated with poor correlation between the observed and reference datasets decreases with increasing training period length. In the worst-correlation scenarios, the median capacity factor relative errors from using 1, 3, and 6 months are within 47 %, 26 %, and 16 %, respectively.

17 WIND ENERGY↗

A Differentiable Hydrology Approach for Modeling With Time-Varying Parameters

In the analysis of observational data with mathematical models, it is often desirable to let one or more model parameters vary with time to account for changing environmental conditions or to offer more flexibility. A standard approach for dynamic models is to allow for the number of parameters to grow as a function of time, leading to a high-dimensional inference problem for long data records. We propose using Hamiltonian Monte Carlo, a gradient-based Markov chain Monte Carlo (MCMC) method, to perform Bayesian inference for time-varying parameters (TVP) in hydrology models. As derivatives of model error functions with regard to parameters are not available in closed form, we implemented the GR4J rainfall-runoff models in Theano/PyMC3, and Jax/NumPyro, allowing for the application of automatic differentiation techniques. A simulation experiment assessing the viability of these methods for recovering underlying temporal variation in parameters indicates that a discrete Gaussian random walk-based prior appears to be best suited across a range of scenarios while the continuous-time Gaussian process compares relatively poorly. In an analysis of 20 years of daily real-world streamflow records from the Model Parameter Estimation Experiment (MOPEX) hydrology data set with increasing data sparsity and at multiple temporal resolutions, we find that TVP inference with gradient-based MCMC is a flexible and reliable approach for analyzing hydrology models with dynamic parameter sets.

54 ENVIRONMENTAL SCIENCES↗

Sources of error and methods to improve accuracy in interface state density analysis using quasi-static capacitance–voltage measurements in wide bandgap semiconductors

Characterizing interface trap states in commercial wide bandgap devices using frequency-based measurements requires unconventionally high probing frequencies to account for both fast and slow traps associated with wide bandgap materials. The C - ψs technique has been suggested as a viable quasi-static method for determining the interface trap state densities in wide bandgap systems, but the results are shown to be susceptible to errors in the analysis procedure. Here this work explores the primary sources of errors present in the C - ψs technique using an analytical model that describes the apparent response for wide bandgap MOS capacitor devices. Measurement noise is shown to greatly impact the linear fitting routine of the 1/C$^{*2}_s$ vs Ψ s plot to calibrate the additive constant in the surface potential/gate voltage relationship, and an inexact knowledge of the oxide capacitance is also shown to impede interface trap state analysis near the band edge. In addition, a slight nonlinearity that is typically present throughout the 1/C$^{*2}_s$ vs Ψ s plot hinders the accurate estimation of interface trap densities, which is demonstrated for a fabricated n-SiC MOS capacitor device. Methods are suggested to improve quasi-static analysis, including a novel method to determine an approximate integration constant without relying on a linear fitting routine.

42 ENGINEERING↗

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Reverse Osmosis (RO) are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in (ultra-filtration) UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square error (RMSE) metric. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent covariates across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is studied for both direct and recursive RF modelling approaches across increasing forecast horizons. Accurate prediction of initial TMP is critical for optimizing RO operations, as it enables the development of robust modelling frameworks by accurately estimating membrane fouling trends, thereby enhancing process efficiency and long-term reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

How to avoid multiple scattering in strongly scattering SANS and USANS samples

Small Angle Neutron Scattering (SANS) and Ultra Small Angle Neutron Scattering (USANS) are the only available experimental techniques to provide seamless non-destructive measurements of the geometry of the accessible and inaccessible pore structure of rocks from sub-nanopore size to the scale of macropores. They have therefore become the measurement of choice for tight reservoir rocks such as organic rich shales. A simplifying assumption in the analysis is, however, that during the path of neutrons through the sample each neutron is only scattered once. Shales are samples with a high scattering power and Multiple Scattering (MS) may occur which requires special modelling for deconvolution of the results. The approach to avoid MS is to simply reduce the sample thickness to <0.15–0.5 mm. Here, in this work, we present a systematic method on wavelength selection and preparation of samples to optimise extraction of microstructural data and minimise parasitic errors. Experimentally measured SAS transmission (TSAS) values are used as a practical criterion for estimation of the extent of MS. Generous beamtime allocations allowed robust testing revealing that sample thicknesses can be twice as thick as predicted using the standard protocol. Analysing thicker samples is particularly beneficial for statistically relevant characterisation of heterogeneous samples making the new protocol the method of choice for such samples.

(U)SANS↗

Transfer learning for analysis of collective and non-collective Thomson scattering spectra

Thomson scattering (TS) diagnostics provide reliable, minimally perturbative measurements of fundamental plasma parameters, such as electron density (⁠n e ) and electron temperature (⁠T e ⁠). Deep neural networks can provide accurate estimates of ⁠n e and T e when conventional fitting algorithms may fail, such as when TS spectra are dominated by noise, or when fast analysis is required for real-time operation. Although deep neural networks typically require large training sets, transfer learning can improve model performance on a target task with limited data by leveraging pre-trained models from related source tasks, where select hidden layers are further trained using target data. We present five architecturally diverse deep neural networks, pre-trained on synthetic TS data and adapted for experimentally measured TS data, to evaluate the efficacy of transfer learning in estimating n e and T e in both the collective and non-collective scattering regimes. We evaluate errors in n e and T e estimates as a function of training set size for models trained with and without transfer learning, and we observe decreases in model error from transfer learning when the training set contains ≲ 200 experimentally measured spectra.

Artificial neural networks↗

Hyper Suprime-Cam Year 3 results: Cosmology from cosmic shear two-point correlation functions

Here, we perform a blinded cosmology analysis with cosmic shear two-point correlation functions measured from more than 25 million galaxies in the Hyper Suprime-Cam three-year shear catalog in four tomographic redshift bins ranging from 0.3 to 1.5. After conservative masking and galaxy selection, the survey covers 416 deg 2 of the northern sky with an effective galaxy number density of 15 arcmin –2 over the four redshift bins. The 2PCFs adopted for cosmology analysis are measured in the angular range; 7.1 <θ/arcmin < 56.6 for ξ + and 31.2 < θ/arcmin < 248 for ξ – , with a total signal-to-noise ratio of 26.6. We apply a conservative, wide, flat prior on the photometric redshift errors on the last two tomographic bins, and the relative magnitudes of the cosmic shear amplitude across four redshift bins allow us to calibrate the photometric redshift errors. With this flat prior on redshift errors, we find Ω m = 0.25⁢6$^{+0.056}_{–0.044}$ and S 8 ≡ σ 8 ⁢$\sqrt{Ω_{m}/0.3}$ = 0.76⁢9$^{+0.031}_{–0.034}$ (both 68% C.I.) for a flat Λ cold dark matter cosmology. We find, after unblinding, that our constraint on S 8 is consistent with the Fourier space cosmic shear and the 3 × 2 pt analyses on the same HSC dataset. We carefully study the potential systematics from astrophysical and systematic model uncertainties in our fiducial analysis using synthetic data, and report no biases (including projection bias in the posterior space) greater than 0.5σ in the estimation of S 8 . Our analysis hints that the mean redshifts of the two highest tomographic bins are higher than initially estimated. In addition, a number of consistency tests are conducted to assess the robustness of our analysis. Comparing our result with Planck-2018 cosmic microwave background observations, we find a ~2σ tension for the Λ ⁢CDM model.

79 ASTRONOMY AND ASTROPHYSICS↗

Conjugate Heat Transfer Analysis in Pressurized Helium Gas Cooling Channels

Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 from the irradiation of Mo-100 targets. The NMR target consists of an Inconel window that allows the electron beam to penetrate and irradiate a stack of Mo-100 disks. The irradiation process generates large amounts of heat and is cooled using pressurized helium gas flowing at 400 g/s. LANL provides both numerical analysis support and experimental support. Computational fluid dynamics (CFD) and conjugate heat transfer (CHT) analysis are performed on the NMR target to analyze the helium flow and volumetric heating through the NMR system. In this iteration of numerical analysis, we update the Mo-100 disk thickness to 0.74 mm and the gap between the Inconel window and the first disk to 0.69 mm. Estimates of the heat flux from the electron beams from Monte Carlo N-Particle code (MCNP) analysis were combined with CFD to perform the CHT analysis. The pressure drop through the targets, force applied on the first disk, beam window and target disk temperatures are some of the quantities estimated using the simulations. The pressure drop through the target was estimated as 0.198 MPa, while the force due to venturi effects across the first disk was estimated to be 100 N. The results show maximum window temperatures over 600 °C and peak disk temperatures over 1600 °C. Past work has shown that beyond 650-700 °C, the Inconel window becomes susceptible to yield and rupture. The increased temperature in these results reduces the margin of error possible on beam spot size. The disk temperatures showed a sinusoidal distribution with the 6 th – 8 th disk from each window exhibiting highest disk temperatures. The peak temperature of the stainless steel housing was close to 316 °C and that of the laminations and spacers was approximately 582 °C.

43 PARTICLE ACCELERATORS↗

Modal Field Reconstruction in Resonant Cavities in the Fundamental and Undermoded Frequency Regimes

Theory, simulations, and experiments are presented that demonstrate reconstruction of electromagnetic fields in a cavity from sparse probe measurements. Such techniques are often referred to as virtual sensing, allowing fields at unobserved locations to be predicted. These methods are appropriate for the fundamental and undermoded regimes, providing the ability to estimate fields (and shielding effectiveness) throughout an arbitrarily shaped cavity from a few judiciously spaced probes. A modal simulation method is implemented that allows the response of arbitrarily shaped cavities to be rapidly computed with respect to varying probe locations and slot parameters, enabling statistical analysis of probe placement on reconstruction performance. A cylindrical vessel with numerous probe holes is developed for experiments, referred to as Perforated Vessel 2 (PV2). Experiments are performed on the vessel with and without a steel box inside, where transmit power is delivered into the vessel either through probes (probe injection) or through slots using an external antenna (slot excitation). Simulations and experiments illustrate that when the number of probes is minimal (equal to the number of mode coefficients to be estimated at each frequency), probe placement is critical to avoid missed peaks and to have acceptable reconstruction error. Probe placement becomes less important as the number of probes is increased, but care is still required to avoid probe locations giving poor performance.

42 ENGINEERING↗