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At least 1,675 records · Page 93

Development and Validation of a Lifecycle-based Prognostics Architecture with Test Bed Validation

On-line monitoring and tracking of nuclear plant system and component degradation is being investigated as a method for improving the safety, reliability, and maintainability of aging nuclear power plants. Accurate prediction of the current degradation state of system components and structures is important for accurate estimates of their remaining useful life (RUL). The correct quantification and propagation of both the measurement uncertainty and model uncertainty is necessary for quantifying the uncertainty of the RUL prediction. This research project developed and validated methods to perform RUL estimation throughout the lifecycle of plant components. Prognostic methods should seamlessly operate from beginning of component life (BOL) to end of component life (EOL). We term this "Lifecycle Prognostics." When a component is put into use, the only information available may be past failure times of similar components used in similar conditions, and the predicted failure distribution can be estimated with reliability methods such as Weibull Analysis (Type I Prognostics). As the component operates, it begins to degrade and consume its available life. This life consumption may be a function of system stresses, and the failure distribution should be updated to account for the system operational stress levels (Type II Prognostics). When degradation becomes apparent, this information can be used to again improve the RUL estimate (Type III Prognostics). This research focused on developing prognostics algorithms for the three types of prognostics, developing uncertainty quantification methods for each of the algorithms, and, most importantly, developing a framework using Bayesian methods to transition between prognostic model types and update failure distribution estimates as new information becomes available. The developed methods were then validated on a range of accelerated degradation test beds. The ultimate goal of prognostics is to provide an accurate assessment for RUL predictions, with as little uncertainty as possible. From a reliability and maintenance standpoint, there would be improved safety by avoiding all failures. Calculated risk would decrease, saving money by avoiding unnecessary maintenance. One major bottleneck for data-driven prognostics is the availability of run-to-failure degradation data. Without enough degradation data leading to failure, prognostic models can yield RUL distributions with large uncertainty or mathematically unsound predictions. To address these issues a "Lifecycle Prognostics" method was developed to create RUL distributions from Beginning of Life (BOL) to End of Life (EOL). This employs established Type I, II, and III prognostic methods, and Bayesian transitioning between each Type. Bayesian methods, as opposed to classical frequency statistics, show how an expected value, a priori, changes with new data to form a posterior distribution. For example, when you purchase a component you have a prior belief, or estimation, of how long it will operate before failing. As you operate it, you may collect information related to its condition that will allow you to update your estimated failure time. Bayesian methods are best used when limited data are available. The use of a prior also means that information is conserved when new data are available. The weightings of the prior belief and information contained in the sampled data are dependent on the variance (uncertainty) of the prior, the variance (uncertainty) of the data, and the amount of measured data (number of samples). If the variance of the prior is small compared to the uncertainty of the data, the prior will be weighed more heavily. However, as more data are collected, the data will be weighted more heavily and will eventually swamp out the prior in calculating the posterior distribution of model parameters. Fundamentally Bayesian analysis updates a prior belief with new data to get a posterior belief. The general approach to applying the Bayesian method to lifecycle prognostics consisted of identifying the prior, which is the RUL estimate and uncertainty from the previous prognostics type, and combining it with observational data related to the newer prognostics type. The resulting lifecycle prognostics algorithm uses all available information throughout the component lifecycle.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Model of multiparticle preequilibrium decay

The possibility of calculating the spectra of several sequentially emitted nucleons was implemented on the basis of the exciton model of the preequilibriumdecay of a nucleus bymeans of a Monte Carlo simulation. A method for determining the instant of statistical equilibration in a composite system formed by intermediate- and high-energy nucleons was proposed. Calculations on the basis of the proposed model were combined with the results of calculations based on the statistical model of nuclear reactions and the intranuclear-cascade model. A systematic comparison of the results of these calculations with experimental data on the spectra of nucleons from (p, xn), (p, xp), (n, xn), and (n, xp) reactions in the projectile-energy range between 20 and 160 MeV was performed. The cross sections for the fission of heavy nuclei that was induced by protons and neutrons of energy in the range extending up to 3 GeV were calculated, and the results of those calculations were contrasted against available experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A solvable problem in statistical mechanics: The dipole-type Hamiltonian mean field model

The present study documents a type of mean field approximation inspired by the dipole interaction model, which is analytically solved in the canonical and microcanonical ensembles. The current calculations were derived from the Hamiltonian mean field model developments. After describing the canonical partition function, the free and internal energies, magnetization, and specific heat are derived and graphically depicted. In the microcanonical ensemble, the entropy is calculated as well as other thermodynamic properties. The system shows a second-order phase transition emphasizing that both methods coincide, which is only valid only in equilibrium. In addition, the current model represents a nonsymmetric Hamiltonian mean field model that shows a phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A review of imputation strategies for isobaric labeling-based shotgun proteomics

The throughput efficiency and increased depth of coverage provided by isobaric-labeled proteomics measurements have led to increased usage of these techniques. However, the structure of missing data is uniquely different than unlabeled studies. In this review, we compare the efficacy of nine imputation methods on a CPTAC proteomics iTRAQ dataset. Imputation methods were evaluated with regard to accuracy, variability, statistical hypothesis test inference and run time over datasets consisting of varying number of iTRAQ plexes and percentages of missing data. In general, expectation maximization and random forest imputation methods yielded the best performances, and constant-based methods performed poorly consistently across all dataset sizes and percentages of missing values. For datasets with small sample sizes and higher percentages of missing data, results indicate that statistical inference with no imputation may be preferable. Based on the findings in this review, there are core imputation methods that perform higher for isobaric-labeled proteomics data, but great care and consideration as to whether imputation should be used should be given for datasets comprised of a small number of samples, as well as to factors such as computational time and reproducibility of imputation values.

Bramer, Lisa M.↗

Throughput Optimization of Molybdenum Carbide Nanoparticle Catalysts in a Continuous Flow Reactor Using Design of Experiments

Transition metal carbides (TMCs) have attracted significant attention because of their applications toward a wide range of catalytic transformations. However, the practicality of their synthesis is still limited because of the harsh conditions in which most TMCs are prepared. Recently, a solution-phase synthesis of phase-pure a-MoC1-x nanoparticles was presented. While this synthetic route yielded nanoparticles with exceptional catalytic performance, the reaction parameter space was not explored, and catalyst throughput was not optimized for scale-up. Continuous flow platforms coupled with statistical design of experiments (DoE) can provide a powerful method for understanding the reaction parameter space for optimizations. Here, we demonstrate the use of statistical DoE in tandem with response surface methodology for a parametric screening analysis to optimize the throughput of a MoC1-x nanoparticle synthesis utilizing a millifluidic flow reactor. A full factorial design was implemented to evaluate four input variables (reaction temperature, flow rate, solvent fraction of oleylamine, and precursor concentration) that carry statistically significant effects on three responses (throughput, residence time, and isolated yield). A Doehlert matrix was implemented to investigate each significant variable at a higher number of levels to optimize throughput. Our results give a nonintuitive set of experimental conditions that resulted in an optimized throughput of 2.2 g h-1. This translates to a 50-fold increase in throughput compared to the previously reported batch method. The catalytic performance of the MoC1-x nanoparticles produced under optimized throughput was demonstrated in the CO2 hydrogenation reaction. This DoE screening analysis and throughput optimization of MoC1-x synthesis open the door to an increased feasibility for scale-up.

design of experiments↗

Piecewise interaction picture density matrix quantum Monte Carlo

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact N-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC (IP-DMQMC) method that overcomes the limitation of only sampling one inverse temperature point at a time, instead allowing for the sampling of a temperature range within a single calculation, thereby reducing the computational cost. At the target inverse temperature, instead of ending the simulation, we incorporate a change of picture away from the interaction picture. The resulting equations of motion have piecewise functions and use the interaction picture in the first phase of a simulation, followed by the application of the Bloch equation once the target inverse temperature is reached. We find that the performance of this method is similar to or better than the DMQMC and IP-DMQMC algorithms in a variety of molecular test systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Full-stack Quantification of Variability in Predicting Ion Transport Properties using Machine-learned Interatomic Potentials

Machine-learned interatomic potentials (MLIPs) have become the state-of-the-art for performing accurate, scalable molecular dynamics (MD) simulations. It is therefore crucial to understand and quantify the reliability of MLIPs for downstream property predictions. Uncertainty in predicted properties can arise from limitations in first-principles training data, intrinsic MLIP model errors in representing the data, and the statistical noise introduced during subsequent MD simulations. Using ion transport in Li7P3S11 as a case study, we systematically assess the impact of training set size and selection, neural network stochasticity, and MD sampling statistics on predicted diffusivity and activation energy. We find that when using equivariant MLIP architectures with standard MD protocols, uncertainty arising from MD sampling dominates over model-induced errors. In contrast, MLIP errors relative to the underlying first-principles data are consistently minor. Given this, there are two main routes to improving the accuracy of predictions based on MLIP potentials: adopting higher accuracy reference data generation methods, and improving the MD sampling statistics.

36 MATERIALS SCIENCE↗

Multiparticle cumulant mapping for Coulomb explosion imaging: Calculations and algorithm

We present a versatile cumulant mapping algorithm for analyzing correlated particle emission, offering insights into complex electronic and nuclear dynamics. Recently, we have demonstrated the use of cumulant mapping to extract information-rich correlations between the momenta of multiple fragments produced in Coulomb explosion imaging experiments [C. Cheng et al., Phys. Rev. Lett. 130, 093001 (2023)]. We define cumulant mapping in terms of histograms, enabling fast computation of linear (additive) observables. However, applying the same algorithm to nonlinear (nonadditive) observables poses challenges, as the computation time of conventional estimators scales nonlinearly with data size. To overcome this, we develop estimators and an accompanying algorithm to enable computationally efficient estimation of the cumulant of interest. Comparisons of computation times and signal-to-noise ratios reveal the superior performance of our approach. This method is demonstrated on the (D+, D+, C+, O+) dissociation channel of CD 2 ⁢O 4+ produced in a strong-field ionization experiment. Additionally, Poisson statistics are used to simulate the two methods and provide insights into the efficiency of our algorithm. The proposed methodology unlocks efficient computation of cumulant mapping for a broader range of complex systems and observables, such as the laser pulse dependence of ionization dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

Estimating the Adequacy of a Multi-Objective Optimization

Multi-objective optimization methods can be criticized for lacking a statistically valid measure of the quality and representativeness of a solution. This stance is especially relevant to metaheuristic optimization approaches but can also apply to other methods that typically might only report a small representative subset of a Pareto frontier. Here we present a method to address this deficiency based on random sampling of a solution space to determine, with a specified level of confidence, the fraction of the solution space that is surpassed by an optimization. The Superiority of Multi-Objective Optimization to Random Sampling, or SMORS method, can evaluate quality and representativeness using dominance or other measures, e.g., a spacing measure for high-dimensional spaces. SMORS has been tested in a combinatorial optimization context using a genetic algorithm but could be useful for other optimization methods.

42 ENGINEERING↗

Solvent Hold Tank Sample Results for MCU-19-366- 367-368 (April 2019), MCU-19-469-470-471 (May 2019), MCU-19-524-525-526 (June 2019): Quarterly Report

A trend summary of three sets of Solvent Hold Tank (SHT) monthly samples MCU-19-366-367-368 (April), MCU-19-469-470-471 (May), and MCU-19-524-525-526 (June) are reported. Most of the conclusions are based on the June SHT sample (MCU-19-524-525-526). Analyses of the June SHT sample (MCU-19-524- 525-526) indicated that the Modifier (Cs-7SB) and the Extractant (MaxCalix) concentrations were below their nominal recommended concentrations (169,000 mg/L and 46,900 mg/L respectively) by 4% and 2% respectively but consistent with previously observed levels during normal runs. The Suppressor (N,N’,N”– tris(3,7-dimethyloctyl)guanidine or TiDG) concentration has decreased since the March 2019 measurement to 793 mg/L, which is above the minimum recommended concentration (479 mg/L). The Semi-Volatile Organic Analysis (SVOA) did not detect any impurities. However, the Fourier Transform Hydrogen Nuclear Magnetic Resonance (FT-HNMR) analysis detected presence of phthalates at a few ppm. The impurity concentration was highest in the April sample and consistently detected in the May and June samples (but always registered as a few ppm or less). Another impurity observed in the samples was mercury. Based on the June SHT sample, up to 25 ± 5 micrograms of mercury per mL of solvent was detected (as the average of the Direct Mercury Analysis (DMA) and X-Ray Fluorescence (XRF) methods). The higher mercury concentration in the solvent (as determined in the last three-monthly samples) is possibly due to the higher mercury concentration in Salt Batches 9 and 10. The gamma concentration (~2.90E4 dpm/mL) measured in the June 2019 SHT samples was consistent with previous values observed when the Modular Caustic-Side Solvent Extraction Unit (MCU) was operating continuously (for example, between December 2016 and January 2017). Statistical analysis of the different analytical methods detected a bias between the FT-HNMR and the High Performance Liquid Chromatography (HPLC) methods when measuring the MaxCalix and Modifier concentrations; the FT-HNMR gave a higher concentration possibly due to peak overlapping in the measured data. A bias was detected when measuring total mercury by the DMA method versus the XRF method with the XRF method reported higher mercury concentrations. The laboratory will continue to monitor the quality of the solvent for any new impurities or degradation of the solvent components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Feasibility of Correlation-Aware Inference and Universal Precision Scaling in Bonse–Hart Ultra-Small-Angle Neutron Scattering

Bonse–Hart ultra-small-angle neutron scattering (USANS) provides access to micrometre-scale structure, but useful measurements often require long counting times. In this work, we test whether the expected smoothness of the scattering profile can be exploited to improve data quality at lower counting statistics. We apply a Gaussian-process-based method to Bonse–Hart USANS data and evaluate its performance on pseudo-measurements generated from high-statistics experiments under Poisson statistics. This provides a stringent test of how well the underlying I(Q) profile can be reconstructed when the available counts are substantially reduced. We further show that, in the counting-limited regime, the reconstruction error follows a universal scaling behaviour that differs from the usual independent-counting expectation. At higher counts, the improvement crosses over to a resolution-limited regime set by analyser-angle discretization and rocking-curve width. These results clarify when correlation-aware inference is useful in USANS and provide a practical basis for improving measurement efficiency and beam-time usage.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗

Bayesian model-data comparison incorporating theoretical uncertainties

Accurate comparisons between theoretical models and experimental data are critical for scientific progress. However, inferred physical model parameters can vary significantly with the chosen physics model, highlighting the importance of properly accounting for theoretical uncertainties. In this Letter, we present a Bayesian framework that explicitly quantifies these uncertainties by statistically modeling theory errors, guided by qualitative knowledge of a theory’s varying reliability across the input domain. We demonstrate the effectiveness of this approach using two systems: a simple ball drop experiment and multi-stage heavy-ion simulations. In both cases incorporating model discrepancy leads to improved parameter estimates, with systematic improvements observed as additional experimental observables are integrated.

Bayesian methods↗

Statistical iterative reconstruction to improve image quality for digital breast tomosynthesis

Purpose: Digital breast tomosynthesis (DBT) is a novel modality with the potential to improve early detection of breast cancer by providing three-dimensional (3D) imaging with a low radiation dose. 3D image reconstruction presents some challenges: cone-beam and flat-panel geometry, and highly incomplete sampling. A promising means to overcome these challenges is statistical iterative reconstruction (IR), since it provides the flexibility of accurate physics modeling and a general description of system geometry. The authors’ goal was to develop techniques for applying statistical IR to tomosynthesis imaging data. Methods: These techniques include the following: a physics model with a local voxel-pair based prior with flexible parameters to fine-tune image quality; a precomputed parameter λ in the prior, to remove data dependence and to achieve a uniform resolution property; an effective ray-driven technique to compute the forward and backprojection; and an oversampled, ray-driven method to perform high resolution reconstruction with a practical region-of-interest technique. To assess the performance of these techniques, the authors acquired phantom data on the stationary DBT prototype system. To solve the estimation problem, the authors proposed an optimization-transfer based algorithm framework that potentially allows fewer iterations to achieve an acceptably converged reconstruction. Results: IR improved the detectability of low-contrast and small microcalcifications, reduced cross-plane artifacts, improved spatial resolution, and lowered noise in reconstructed images. Conclusions: Although the computational load remains a significant challenge for practical development, the superior image quality provided by statistical IR, combined with advancing computational techniques, may bring benefits to screening, diagnostics, and intraoperative imaging in clinical applications.

60 APPLIED LIFE SCIENCES↗

A multi-dimensional, moment-accelerated deterministic particle method for time-dependent, multi-frequency thermal radiative transfer problems

Thermal Radiative Transfer (TRT) is the dominant energy transfer mechanism in high-energy density physics with applications in inertial confinement fusion and astrophysics. The stiff interactions between the material and radiation fields make TRT problems challenging to model. In this study, we propose a multi-dimensional extension of the deterministic particle (DP) method. The DP method combines aspects from both particle and deterministic methods. If the emission source is known a priori, and no physical scattering is present, the intensity of a particle can be integrated analytically. This introduces no statistical noise compared to Monte-Carlo methods, while maintaining the flexibility of particle methods. The method is closely related to the popular method of long characteristics. The combination of the DP-method with a discretely-consistent, nonlinear, gray low-order system enables an efficient solution algorithm for multi-frequency TRT problems. Here, we demonstrate with numerical examples that the use of a linear-source approximation based on spatial moments improves the behavior of our method in the thick diffusion limit significantly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dose impact in radiographic lung injury following lung SBRT: Statistical analysis and geometric interpretation

Purpose: To demonstrate a new method of evaluating dose response of treatment-induced lung radiographic injury post-SBRT (stereotactic body radiotherapy) treatment and the discovery of bimodal dose behavior within clinically identified injury volumes. Methods: Follow-up CT scans at 3, 6, and 12 months were acquired from 24 patients treated with SBRT for stage-1 primary lung cancers or oligometastic lesions. Injury regions in these scans were propagated to the planning CT coordinates by performing deformable registration of the follow-ups to the planning CTs. A bimodal behavior was repeatedly observed from the probability distribution for dose values within the deformed injury regions. Based on a mixture-Gaussian assumption, an Expectation-Maximization (EM) algorithm was used to obtain characteristic parameters for such distribution. Geometric analysis was performed to interpret such parameters and infer the critical dose level that is potentially inductive of post-SBRT lung injury. Results: The Gaussian mixture obtained from the EM algorithm closely approximates the empirical dose histogram within the injury volume with good consistency. The average Kullback-Leibler divergence values between the empirical differential dose volume histogram and the EM-obtained Gaussian mixture distribution were calculated to be 0.069, 0.063, and 0.092 for the 3, 6, and 12 month follow-up groups, respectively. The lower Gaussian component was located at approximately 70% prescription dose (35 Gy) for all three follow-up time points. The higher Gaussian component, contributed by the dose received by planning target volume, was located at around 107% of the prescription dose. Geometrical analysis suggests the mean of the lower Gaussian component, located at 35 Gy, as a possible indicator for a critical dose that induces lung injury after SBRT. Conclusions: An innovative and improved method for analyzing the correspondence between lung radiographic injury and SBRT treatment dose has been demonstrated. Bimodal behavior was observed in the dose distribution of lung injury after SBRT. Novel statistical and geometrical analysis has shown that the systematically quantified low-dose peak at approximately 35 Gy, or 70% prescription dose, is a good indication of a critical dose for injury. The determined critical dose of 35 Gy resembles the critical dose volume limit of 30 Gy for ipsilateral bronchus in RTOG 0618 and results from previous studies. The authors seek to further extend this improved analysis method to a larger cohort to better understand the interpatient variation in radiographic lung injury dose response post-SBRT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Quantifying Microstructure Variability in Laser Powder Bed Fusion 316 L Stainless Steel Microstructures with Spatial Statistics

Here, we have explored data-driven methods for material microstructure quantification that improve sensitivity to microstructural changes compared to traditional approaches. The methods integrate multiple microstructural properties, including grain morphology, crystallographic orientation, and material phase information. The simpler method employs maps of the Euclidean distance transformation metric to evaluate the morphology of grain boundary networks. The more intensive approach employs generalized spherical harmonic mapping for crystallographic orientations, per-pixel phase information, and a variational auto-encoder for dimensionality reduction and results in a multidimensional clustering of by microstructure similarity. Applied to an experimental dataset of additively manufactured steel, both methods detected slight variations in samples produced under nominally identical processing conditions. Both methods were able to distinguish between samples from multiple (nominally identical) builds, while the generalized spherical harmonics-based method could additionally cluster data samples rotated at two orientations on the build plate. The improved sensitivity of the methods, demonstrated through comparison with traditional microstructure characterization techniques, offers advantages for microstructure quantification and comparisons in advanced manufacturing applications.

SS316L↗