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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8

Refining fast calorimeter simulations with a Schrödinger Bridge

Machine learning-based simulations, especially calorimeter simulations, are promising tools for approximating the precision of classical high energy physics simulations with a fraction of the generation time. Nearly all methods proposed so far learn neural networks that map a random variable with a known probability density, like a Gaussian, to realistic-looking events. In many cases, physics events are not close to Gaussian and so these neural networks have to learn a highly complex function. We study an alternative approach: Schrödinger bridge Quality Improvement via Refinement of Existing Lightweight Simulations (SQuIRELS). SQuIRELS leverages the power of diffusion-based neural networks and Schrödinger bridges to map between samples where the probability density is not known explicitly. We apply SQuIRELS to the task of refining a classical fast simulation to approximate a full classical simulation. On simulated calorimeter events, we find that SQuIRELS is able to reproduce highly non-trivial features of the full simulation with a fraction of the generation time.

Calorimeter methods↗

Nuclear Deformation at Finite Temperature

Deformation, a key concept in our understanding of heavy nuclei, is based on a mean-field description that breaks the rotational invariance of the nuclear many-body Hamiltonian. Here, we present a method to analyze nuclear deformations at finite temperature in a framework that preserves rotational invariance. The auxiliary-field Monte-Carlo method is used to generate the statistical ensemble and calculate the probability distribution associated with the quadrupole operator. Applying the technique to nuclei in the rare-earth region, we identify model-independent signatures of deformation and find that deformation effects persist to higher temperatures than the spherical-to-deformed shape phase-transition temperature of mean-field theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Uncertainty Quantification of Bifacial Performance Modeling

Analysis on uncertainty in the annual energy of PV systems that can be attributed to parameters of particular importance to bifacial PV modules is presented. Monte Carlo simulations are used to evaluate the effect of uncertain module bifaciality factors, module transmission fractions, albedo values, and ground clearance. The analyses cover a wide spectrum of potential PV array archetypes through variation of installation parameters. The results of the Monte Carlo analysis reveal that the uncertainty is largely dependent on albedo uncertainty, but more simulations are needed to identify trends across system archetypes. The simulations are aimed at attributing an annual energy uncertainty factor for bifacial considerations that can be applied in post-processing of project probability of exceedance analysis.

energy modeling↗

Parameter estimation by implicit sampling

© 2015 Mathematical Sciences Publishers. Implicit sampling is a weighted sampling method that is used in data assimilation to sequentially update state estimates of a stochastic model based on noisy and incomplete data. Here we apply implicit sampling to sample the posterior probability density of parameter estimation problems. The posterior probability combines prior information about the parameter with information from a numerical model, e.g., a partial differential equation (PDE), and noisy data. The result of our computations are parameters that lead to simulations that are compatible with the data. We demonstrate the usefulness of our implicit sampling algorithm with an example from subsurface flow. For an efficient implementation, we make use of multiple grids, BFGS optimization coupled to adjoint equations, and Karhunen-Loève expansions for dimensional reduction. Several difficulties of Markov chain Monte Carlo methods, e.g., estimation of burn-in times or correlations among the samples, are avoided because the implicit samples are independent.

Morzfeld, Matthias↗

Sensitivity Analysis and Uncertainty Quantification for the LAMMPS Molecular Dynamics Simulation Code

We examine sensitivity analysis and uncertainty quantification for molecular dynamics simulation. Extreme (large or small) output values for the LAMMPS code often occur at the boundaries of input regions, and uncertainties in those boundary values are overlooked by common SA methods. Similarly, input values for which code outputs are consistent with calibration data can also occur near boundaries. Upon applying approaches in the literature for imprecise probabilities (IPs), much more realistic results are obtained than for the complacent application of standard SA and code calibration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Vehicle track detection in synthetic aperture radar imagery

The various technologies presented herein relate to detecting one or more vehicle tracks in radar imagery. A CCD image can be generated from a first SAR image and a second SAR image captured for a common scene, wherein the second SAR image may include a vehicle track that is not present in the first SAR image. A Radon transform (RT) process can be applied to each pixel in the CCD image, and further, a radial derivative (RDRT) can be determined for each pixel from RT values derived for each pixel. Each pixel can be labelled as being related to a track, or not, based upon a unary cost obtained from the RDRT value of that pixel, combined with a probability of the pixel label based upon labels applied to neighboring pixels. A labelled representation of the CCD image can be generated based upon the determination of “track” or “not track”.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Uncertainty Quantification of Bifacial Performance Modeling

Analysis on uncertainty in the annual energy of PV systems that can be attributed to parameters of particular importance to bifacial PV modules is presented. Monte Carlo simulations are used to evaluate the effect of uncertain module bifaciality factors, module transmission fractions, albedo values, and ground clearance. The analyses cover a wide spectrum of potential PV array archetypes through variation of installation parameters. The results of the Monte Carlo analysis reveal that the uncertainty is largely dependent on albedo uncertainty, but more simulations are needed to identify trends across system archetypes. The simulations are aimed at attributing an annual energy uncertainty factor for bifacial considerations that can be applied in post-processing of project probability of exceedance analysis.

bifacial↗

Uncertainty Quantification of Bifacial Performance Modeling: Preprint

Analysis on uncertainty in the annual energy of PV systems that can be attributed to parameters of particular importance to bifacial PV modules is presented. Monte Carlo simulations are used to evaluate the effect of uncertain module bifaciality factors, module transmission fractions, albedo values, and ground clearance. The analyses cover a wide spectrum of potential PV array archetypes through variation of installation parameters. The results of the Monte Carlo analysis reveal that the uncertainty is largely dependent on albedo uncertainty, but more simulations are needed to identify trends across system archetypes. The simulations are aimed at attributing an annual energy uncertainty factor for bifacial considerations that can be applied in post-processing of project probability of exceedance analysis.

energy modeling↗

Exploration of a Potential DOOR Endpoint for Hospital-acquired Bacterial Pneumonia and Ventilator-associated Bacterial Pneumonia Using Six Registrational Trials for Antibacterial Drugs

Abstract Background Desirability of outcome ranking (DOOR) is an innovative approach to clinical trial design and analysis that uses an ordinal ranking system to incorporate the overall risks and benefits of a therapeutic intervention into a single measurement. Here we derived and evaluated a disease-specific DOOR endpoint for registrational trials for hospital-acquired bacterial pneumonia and ventilator-associated bacterial pneumonia (HABP/VABP). Methods Through comprehensive examination of data from nearly 4000 participants enrolled in six registrational trials for HABP/VABP submitted to the Food and Drug Administration (FDA) between 2005 and 2022, we derived and applied a HABP/VABP specific endpoint. We estimated the probability that a participant assigned to the study treatment arm would have a more favorable overall DOOR or component outcome than a participant assigned to comparator. Results DOOR distributions between treatment arms were similar in all trials. DOOR probability estimates ranged from 48.3% to 52.9% and were not statistically different. There were no significant differences between treatment arms in the component analyses. Although infectious complications and serious adverse events occurred more frequently in ventilated participants compared to non-ventilated participants, the types of events were similar. Conclusions Through a data-driven approach, we constructed and applied a potential DOOR endpoint for HABP/VABP trials. The inclusion of syndrome-specific events may help to better delineate and evaluate participant experiences and outcomes in future HABP/VABP trials and could help inform data collection and trial design.

Immunology↗

Contouring and Constraining Bowel on a Full-Bladder Computed Tomography Scan May Not Reflect Treatment Bowel Position and Dose Certainty in Gynecologic External Beam Radiation Therapy

Purpose: To evaluate, in a gynecologic cancer setting, changes in bowel position, dose-volume parameters, and biological indices that arise between full-bladder (FB) and empty-bladder (EB) treatment situations; and to evaluate, using cone beam computed tomography (CT), the validity of FB treatment presumption. Methods and Materials: Seventeen gynecologic cancer patients were retrospectively analyzed. Empty-bladder and FB CTs were obtained. Full-bladder CTs were used for planning and dose optimization. Patients were given FB instructions for treatment. For the study purpose, bowel was contoured on the EB CTs for all patients. Bowel position and volume changes between FB and EB states were determined. Full-bladder plans were applied on EB CTs for determining bowel dose-volume changes in EB state. Biological indices (generalized equivalent uniform dose and normal tissue complication probability) were calculated and compared between FB and EB. Weekly cone beam CT data were available in 6 patients to assess bladder volume at treatment. Results: Average (±SD) planned bladder volume was 299.7 ± 68.5 cm{sup 3}. Median bowel shift in the craniocaudal direction between FB and EB was 12.5 mm (range, 3-30 mm), and corresponding increase in exposed bowel volume was 151.3 cm{sup 3} (range, 74.3-251.4 cm{sup 3}). Absolute bowel volumes receiving 45 Gy were higher for EB compared with FB (mean 328.0 ± 174.8 vs 176.0 ± 87.5 cm{sup 3}; P=.0038). Bowel normal tissue complication probability increased 1.5× to 23.5× when FB planned treatments were applied in the EB state. For the study, the mean percentage value of relative bladder volume at treatment was 32%. Conclusions: Full-bladder planning does not necessarily translate into FB treatments, with a patient tendency toward EB. Given the uncertainty in daily control over bladder volume for treatment, we strongly recommend a “planning-at-risk volume bowel” (PRV{sub B}owel) concept to account for bowel motion between FB and EB that can be tailored for the individual patient.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Spectator field dynamics in de Sitter and curvaton initial conditions

We investigate the stochastic behaviour of long wavelength modes of light spectator scalar fields during inflation. When starting from a classical field value, the probability distribution for the spectator both spreads out and moves towards an equilibrium distribution. We study the timescales for a mixed quadratic and quartic potential. The timescale of equilibration depends on the parameters of the model, and can be surprisingly large, more than thousands of e-folds for the majority of light spectators. These results imply that the initial conditions for spectator fields are not automatically erased during inflation. These general results can be used to determine the probability of the value of the zero-mode inside a Universe-sized patch, which is relevant for observations. As an example, we apply the results to the curvaton model to calculate the probability distribution of the curvature perturbation and discuss 'typical' Universes.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantifying the 'naturalness' of the curvaton model

We investigate the probability of obtaining an observable curvature perturbation, using as an example the minimal curvaton-higgs (MCH) model. We determine ''probably observable'' and ''probably excluded'' regions of parameter space assuming generic initial conditions and applying a stochastic approach for the curvaton's evolution during inflation. Inflation is assumed to last longer than the N{sub obs} ≅ 55 observable e-folds, and the total number of e-folds of inflation determines the particular ranges of parameters that are probable. For the MCH model, these ''probably observable'' regions always lie within the range 8 × 10{sup 4} GeV ≤ m{sub σ} ≤ 2 × 10{sup 7} GeV, where m{sub σ} is the curvaton mass, and the Hubble scale at horizon exit is chosen as H{sub *} = 10{sup 10} GeV. Because the ''probably observable'' region depends on the total duration of inflation, information on parameters in the Lagrangian from particle physics and from precision CMB observations can therefore provide information about the total duration of inflation, not just the last N{sub obs} e-folds. This method could also be applied to any model that contains additional scalar fields to determine the probability that these scalar fields contribute to the curvature perturbation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Beam loss modeling and mitigation due to intra-beam stripping

Intra-Beam Stripping (IBS) is a critical beam loss mechanism in high-intensity H- linacs and presents a significant limitation to increasing beam power. This work presents a computational framework to evaluate and mitigate IBS-induced beam loss along the Spallation Neutron Source (SNS) LINAC. Our calculation is based on an analytic theory and involves evaluation of a 9D integral using the Monte-Carlo technique. We first benchmarked our calculations against simplified, analytically solvable cases. We then applied our algorithm to Gaussian bunches with a known probability density function (PDF). We next expanded our algorithm to arbitrary bunch distributions using the Neural Spline Flow (NSF) models trained on PyORBIT tracking data. In the future, we plan to validate our algorithm experimentally and apply it to design IBS mitigation strategies.

Nln, Shivam [ORNL]↗

Breaking the curse of dimensionality: Solving configurational integrals for crystalline solids by tensor networks

Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a tensor network approach that reformulates the high-dimensional configurational integral for identical-particle crystals into a sequence of computationally efficient summations. We represent the integrand as a high-dimensional tensor and apply tensor-train (TT) decomposition together with a custom TT-cross interpolation. This approach circumvents the need to explicitly construct the full tensor. We introduce tailored rank-1 and rank-2 schemes optimized for sharply peaked Boltzmann probability densities, typical for identical-particle crystals. When applied to the calculation of internal energy and pressure-temperature curves for crystalline Cu and Ar at high (GPa) pressures, as well as the alpha-to-beta phase transition diagram of Sn, our method accurately reproduces molecular dynamics simulation results using tight-binding, machine learning, hierarchical interacting particle–neural network, and modified embedded atom method potentials,all within seconds of computation time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

In-Operando Evaluation of Solid Oxide Fuel Cell (SOFC) Cathodes for Enhanced Oxygen Reduction Reaction (ORR) Activity and Durability

Through this project we developed a new in-operando 18 O-isotope exchange technique, and determined the oxygen reduction reaction (ORR) kinetics and mechanisms in various solid oxide fuel cell (SOFC) cathodes under real operating conditions of applied voltage. We were able to measure and determine oxygen surface exchange coefficients of labeled oxygen with La 0.8 Sr 0.2 MnO 3 (LSM), La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) and other cathode material samples with varying compositions. We related the cell polarization conditions to the surface exchange process and surface exchange coefficient, and suggested a model to describe this relation. Our findings imply that LSCF keeps its higher exchange rate performance over LSM under real operating conditions. Changing the A-site cation ratio in LSM can enhance its performance, especially under cathodic polarizations larger than -400mV. Cathode powder composites of LSM and LSCF with YSZ and GDC show lower exchange coefficient values under applied polarization compared to the single constituent powder samples, probably due to limited contact between the powder particles. Using our model and basic electrochemical properties of the cathode materials we are able to successfully predict the exchange kinetic properties of SOFC cathode material under real operating conditions of applied voltage / current from surface exchange coefficients obtained in the absence of an applied bias.

36 MATERIALS SCIENCE↗

Application of a bayesian belief network model to reliability assessment of nuclear safety-related software - 207

As the instrumentation and control (I and C) systems in nuclear power plants (NPPs) have been replaced with digital-based systems, the need to incorporate software failures into NPP probabilistic risk assessments has arisen. In order to assess the probability of software failure on demand, a Bayesian belief network (BBN) model was developed which estimates the number of defects and the resulting probability of software failure on demand in nuclear safety-related software. To assess the feasibility of the BBN framework, the BBN model was applied to the prototype Integrated Digital Protection System-Reactor Protection System (IDiPS-RPS) to estimate the number of remaining faults and the software failure probability of a target software. The developmental- and V and V-activities carried out during the IDiPS-RPS development process were evaluated based on the well-defined checklist derived by the V and V team and were estimated based on expert elicitation. In addition, the attribute evaluations and the number of FPs of the target software is provided as the inputs for the BBN model. The application results showed the feasibility of using BBNs for quantifying software failure probabilities and several insights were gained from the applications of the BBN model. The proposed BBN framework can be applied to estimate the software failure probability for other safety-related NPP software and provide an insight on modeling the software development process that involves iterations between different development phases. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Effects of scale of movement, detection probability, and true population density on common methods of estimating population density

Knowledge of population density is necessary for effective management and conservation of wildlife, yet rarely are estimators compared in their robustness to effects of ecological and observational processes, which can greatly influence accuracy and precision of density estimates. For this study, we simulate biological and observational processes using empirical data to assess effects of animal scale of movement, true population density, and probability of detection on common density estimators. We also apply common data collection and analytical techniques in the field and evaluate their ability to estimate density of a globally widespread species. We find that animal scale of movement had the greatest impact on accuracy of estimators, although all estimators suffered reduced performance when detection probability was low, and we provide recommendations as to when each field and analytical technique is most appropriately employed. The large influence of scale of movement on estimator accuracy emphasizes the importance of effective post-hoc calculation of area sampled or use of methods that implicitly account for spatial variation. In particular, scale of movement impacted estimators substantially, such that area covered and spacing of detectors (e.g. cameras, traps, etc.) must reflect movement characteristics of the focal species to reduce bias in estimates of movement and thus density.

59 BASIC BIOLOGICAL SCIENCES↗