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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters

Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system embraces. The macroscopical properties of the system are determined by the properties and statistical probabilities of those configurations with respect to external conditions. The volume of a single phase is thus the weighted sum of the volumes of all configurations. Consequently, the derivative of the volume to temperature of a single phase depends on both the derivatives of the volumes of every configuration to temperature and the derivatives of their statistical probabilities to temperature, with the latter introducing nonlinear emergent behaviors. It is shown that the derivative of the volume to the temperature of the single phase can be negative, i.e., negative thermal expansion, due to the symmetry-breaking non-ground-state configurations with smaller volumes than that of the ground-state configuration and the rapid increase of the statistical probabilities of the former, and negative thermal expansion can be predicted without fitting parameters from the zentropy theory that combines quantum mechanics and statistical mechanics with the free energy of each configuration predicted from quantum mechanics and the partition function of each configuration calculated from its free energy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

DETERMINING TYPE Ia SUPERNOVA HOST GALAXY EXTINCTION PROBABILITIES AND A STATISTICAL APPROACH TO ESTIMATING THE ABSORPTION-TO-REDDENING RATIO R{sub V}

We investigate limits on the extinction values of Type Ia supernovae (SNe Ia) to statistically determine the most probable color excess, E(B – V), with galactocentric distance, and use these statistics to determine the absorption-to-reddening ratio, R{sub V}, for dust in the host galaxies. We determined pixel-based dust mass surface density maps for 59 galaxies from the Key Insight on Nearby Galaxies: a Far-infrared Survey with Herschel (KINGFISH). We use SN Ia spectral templates to develop a Monte Carlo simulation of color excess E(B – V) with R{sub V} = 3.1 and investigate the color excess probabilities E(B – V) with projected radial galaxy center distance. Additionally, we tested our model using observed spectra of SN 1989B, SN 2002bo, and SN 2006X, which occurred in three KINGFISH galaxies. Finally, we determined the most probable reddening for Sa–Sap, Sab–Sbp, Sbc–Scp, Scd–Sdm, S0, and irregular galaxy classes as a function of R/R{sub 25}. We find that the largest expected reddening probabilities are in Sab–Sb and Sbc–Sc galaxies, while S0 and irregular galaxies are very dust poor. We present a new approach for determining the absorption-to-reddening ratio R{sub V} using color excess probability functions and find values of R{sub V} = 2.71 ± 1.58 for 21 SNe Ia observed in Sab–Sbp galaxies, and R{sub V} = 1.70 ± 0.38, for 34 SNe Ia observed in Sbc–Scp galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Condition monitoring and false alarm reducing of sensors in NPP - 222

With more and more application of digital I and C systems in nuclear power plants (NPP), more and more sensors are also required. Large amount of sensors really can make contribution to the condition monitoring of systems and equipment in NPP, whereas the heavy use also increases the malfunction risk of sensor self. Therefore the reliability and effectiveness of sensors must be guaranteed first. Thus the condition of sensors should be monitored first in a NPP. Since the precise mathematical models of sensors in complex systems are relative difficult to establish, however quantity of operating data can be easily obtained due to the wide application of digital I and C systems, thus this article adopts principal component analysis (PCA) to carry out condition monitoring for sensors. The PCA model developed for sensors is proved to be effective with operating data acquired from a real NPP. It can detect and isolate the fault when an artificial fault is imposed to the normal data. Then the monitoring results are further processed by another control limit (second confidence limit) besides T 2 and Q statistics (first confidence limit) in PCA. The value of second confidence limit is calculated based on the probability statistics of T 2 and Q statistics. And simulation tests show that the application of the second confidence limit can greatly reduce false alarms in the PCA model and the model performance can be greatly improved with the application of false alarms reducing method. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface

Initial state selected dynamics of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]{sup +} structure lying 0.72 eV below the Ne + NeH{sup +} asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Can we treat CO₂ well blowouts like routine plumbing problems? A study of the incidence, impact, and perception of loss of well control

Risk communication literature suggests that for a number of reasons, the public may perceive a risk to be greater than indicated by its statistical probability. Public concern over risk can lead to significant and costly delays in project permitting and operations. Considering these theories, media coverage of CO₂-related well blowouts in 2013 gave rise to the questions: What is the risk of CO₂ well blowouts associated with CCUS through CO₂ EOR? What is the potential public perception of those risks? What information could be used to respond to public concern? To address these questions, this study aims to: 1) provide a framework for understanding the nature of onshore well blowouts, 2) quantify the incidence of such events for three specific geographic regions of Texas, 3) relate this data to CCUS and findings from other studies, and 4) explore the potential implications for public perception of this risk associated with CCUS projects. While quantifying answers to these questions proved to be challenging, the results from this study suggest that (1) the perceived risk of CO₂ well blowouts may exceed the statistical risk and (2) information that could be used to address this gap could be made more readily available to the greater benefit of industry and stakeholders who support the development of CCUS as an option for addressing anthropogenic CO₂ emissions. The study also suggests approaches to best conduct such data inquiries.

02 PETROLEUM↗
DOE OSTI2019

Hair Proteome Variation at Different Body Locations on Genetically Variant Peptide Detection for Protein-Based Human Identification

Abstract Human hair contains minimal intact nuclear DNA for human identification in forensic and archaeological applications. In contrast, proteins offer a pathway to exploit hair evidence for human identification owing to their persistence, abundance, and derivation from DNA. Individualizing single nucleotide polymorphisms (SNPs) are often conserved as single amino acid polymorphisms in genetically variant peptides (GVPs). Detection of GVP markers in the hair proteome via high-resolution tandem mass spectrometry permits inference of SNPs with known statistical probabilities. To adopt this approach for forensic investigations, hair proteomic variation and its effects on GVP identification must first be characterized. This research aimed to assess variation in single-inch head, arm, and pubic hair, and discover body location-invariant GVP markers to distinguish individuals. Comparison of protein profiles revealed greater body location-specific variation in keratin-associated proteins and intracellular proteins, allowing body location differentiation. However, robust GVP markers derive primarily from keratins that do not exhibit body location-specific differential expression, supporting GVP identification independence from hair proteomic variation at the various body locations. Further, pairwise comparisons of GVP profiles with 8 SNPs demonstrated greatest interindividual variation and high intraindividual consistency, enabling similar differentiative potential of individuals using single hairs irrespective of body location origin.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A deep generative model enables automated structure elucidation of novel psychoactive substances

Over the past decade, the illicit drug market has been reshaped by the proliferation of clandestinely produced designer drugs. These agents, referred to as new psychoactive substances (NPSs), are designed to mimic the physiological actions of better-known drugs of abuse while skirting drug control laws. The public health burden of NPS abuse obliges toxicological, police and customs laboratories to screen for them in law enforcement seizures and biological samples. However, the identification of emerging NPSs is challenging due to the chemical diversity of these substances and the fleeting nature of their appearance on the illicit market. Here, in this study, we present DarkNPS, a deep learning-enabled approach to automatically elucidate the structures of unidentified designer drugs using only mass spectrometric data. Our method employs a deep generative model to learn a statistical probability distribution over unobserved structures, which we term the structural prior. We show that the structural prior allows DarkNPS to elucidate the exact chemical structure of an unidentified NPS with an accuracy of 51% and a top-10 accuracy of 86%. Our generative approach has the potential to enable de novo structure elucidation for other types of small molecules that are routinely analysed by mass spectrometry.

Cheminformatics↗
DOE OSTI2015

BANYAN. V. A SYSTEMATIC ALL-SKY SURVEY FOR NEW VERY LATE-TYPE LOW-MASS STARS AND BROWN DWARFS IN NEARBY YOUNG MOVING GROUPS

We present the BANYAN All-Sky Survey (BASS) catalog, consisting of 228 new late-type (M4-L6) candidate members of nearby young moving groups (YMGs) with an expected false-positive rate of ∼13%. This sample includes 79 new candidate young brown dwarfs and 22 planetary-mass objects. These candidates were identified through the first systematic all-sky survey for late-type low-mass stars and brown dwarfs in YMGs. We cross-matched the Two Micron All Sky Survey and AllWISE catalogs outside of the galactic plane to build a sample of 98,970 potential ≥M5 dwarfs in the solar neighborhood and calculated their proper motions with typical precisions of 5-15 mas yr{sup –1}. We selected highly probable candidate members of several YMGs from this sample using the Bayesian Analysis for Nearby Young AssociatioNs II tool (BANYAN II). We used the most probable statistical distances inferred from BANYAN II to estimate the spectral type and mass of these candidate YMG members. We used this unique sample to show tentative signs of mass segregation in the AB Doradus moving group and the Tucana-Horologium and Columba associations. The BASS sample has already been successful in identifying several new young brown dwarfs in earlier publications, and will be of great interest in studying the initial mass function of YMGs and for the search of exoplanets by direct imaging; the input sample of potential close-by ≥M5 dwarfs will be useful to study the kinematics of low-mass stars and brown dwarfs and search for new proper motion pairs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SU-C-BRB-05: Determining the Adequacy of Auto-Contouring Via Probabilistic Assessment of Ensuing Treatment Plan Metrics in Comparison with Manual Contours

Purpose: To determine if auto-contour and manual-contour—based plans differ when evaluated with respect to probabilistic coverage metrics and biological model endpoints for prostate IMRT. Methods: Manual and auto-contours were created for 149 CT image sets acquired from 16 unique prostate patients. A single physician manually contoured all images. Auto-contouring was completed utilizing Pinnacle’s Smart Probabilistic Image Contouring Engine (SPICE). For each CT, three different 78 Gy/39 fraction 7-beam IMRT plans are created; PD with drawn ROIs, PAS with auto-contoured ROIs, and PM with auto-contoured OARs with the manually drawn target. For each plan, 1000 virtual treatment simulations with different sampled systematic errors for each simulation and a different sampled random error for each fraction were performed using our in-house GPU-accelerated robustness analyzer tool which reports the statistical probability of achieving dose-volume metrics, NTCP, TCP, and the probability of achieving the optimization criteria for both auto-contoured (AS) and manually drawn (D) ROIs. Metrics are reported for all possible cross-evaluation pairs of ROI types (AS,D) and planning scenarios (PD,PAS,PM). Bhattacharyya coefficient (BC) is calculated to measure the PDF similarities for the dose-volume metric, NTCP, TCP, and objectives with respect to the manually drawn contour evaluated on base plan (D-PD). Results: We observe high BC values (BC≥0.94) for all OAR objectives. BC values of max dose objective on CTV also signify high resemblance (BC≥0.93) between the distributions. On the other hand, BC values for CTV’s D95 and Dmin objectives are small for AS-PM, AS-PD. NTCP distributions are similar across all evaluation pairs, while TCP distributions of AS-PM, AS-PD sustain variations up to %6 compared to other evaluated pairs. Conclusion: No significant probabilistic differences are observed in the metrics when auto-contoured OARs are used. The prostate auto-contour needs improvement to achieve clinically equivalent plans.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Search for differences between radio-loud and radio-quiet gamma-ray pulsar populations with Fermi-LAT data

Observations by the Fermi-Large Area Telescope (LAT) have enabled us to explore the population of non-recycled gamma-ray pulsars with a set of 112 objects. It was recently noted that there are apparent differences in the properties of radio-quiet and radio-loud subsets. In particular, the average observed radio-loud pulsar is younger than the average radio-quiet one and is located at lower Galactic latitude. Even so, the analysis based on the full list of pulsars may suffer from selection effects. Namely, most radio-loud pulsars are first discovered in the radio band, while radio-quiet ones are found using the gamma-ray data. In this work we perform a blind search for gamma-ray pulsars using the Fermi-LAT data alone, using all point sources from the 3FGL catalog as the candidates. Unlike our previous work, the present catalog is constructed with a semi-coherent method based on the time-differencing technique and covers the full range of characteristic ages down to 1 kyr. The search resulted in a catalog of 40 non-recycled pulsars, 25 of which are radio-quiet. All pulsars found in the search were previously known gamma-ray pulsars. We find no statistically significant differences in age or in distributions in Galactic latitude for the radio-loud and radio-quiet pulsars, while the distributions in rotation period are marginally different with a statistical probability of 4×10{sup −3}. The fraction of radio-quiet pulsars is estimated as ϵ{sub RQ}=(63±8)%. The results are in agreement with the predictions of the outer magnetosphere models, while the polar cap models are disfavored.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A statistical model to predict ignition probability

Ignition capability is a critical design constraint for aeronautical gas turbines. However the current trend toward overall lean burn is detrimental to the engine ignition and relight and the ignition system must be adapted to ensure a fast and reliable light-round in all circumstances. As ignition is a stochastic phenomenon, the optimization of an ignition system requires to build ignition probability maps, which is difficult and costly with either experiment or numerical simulation as both require many tests. Here, this work proposes a model to predict the ignition probability map, knowing only flow statistics in non-reacting conditions, i.e., with only one test. The originality of the model is to construct statistics of the flame kernel trajectory, which are then combined with local flow indicators to evaluate the ignition probability at the considered sparking location. Application to a swirled burner operated in premixed, non-premixed and spray combustion modes illustrates the model concepts and demonstrates its ability to recover the experimental ignition map with good accuracy.

42 ENGINEERING↗
DOE OSTI2021

Quantifying Uncertainty in All-to-All Estimates of Space Object Conjunction Probabilities using U-Statistics

Predicting space object conjunctions is inherently probabilistic due to initial state and orbit model uncertainty. A commonly considered Monte Carlo estimator of the conjunction probability is the ’all-to-all’ estimator. Given independent random samples of the trajectories of both objects, the estimator is the percentage of all pairs of trajectories that result in a conjunction. Intuitively, the all-to-all estimator is the best possible estimator of the conjunction probability since it considers all pairs of Monte Carlo samples. However, its distribution is not available in closed-form, which limits its use in practice and makes this intuition difficult to make rigorous. In this paper, the all-to-all estimator is identified as a U-statistic, which implies that it has several favorable properties. Specifically, the estimator is the minimum variance unbiased estimator of the conjunction probability and is asymptotically Gaussian distributed. An approximate confidence interval for the conjunction probability is obtained from an estimate of the asymptotic Gaussian distribution. We show how to efficiently compute the confidence interval and demonstrate that the interval has the nominal coverage level. The confidence intervals are also seen to be narrower than those based on the commonly-used each-to-each estimator. Furthermore, the all-to-all estimator is shown to allow different Monte Carlo sample sizes, whereas the each-to-each estimator requires equal sample sizes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Review of Particle Physics

The Review summarizes much of particle physics and cosmology. Using data from previous editions, plus 3,200 new measurements from 903 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Most of the 118 reviews are updated, including many that are heavily revised.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Review of Particle Physics

The Review summarizes much of particle physics and cosmology. Using data from previous editions, plus 2,873 new measurements from 758 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Here, among the 118 reviews are many that are new or heavily revised, including a new review on Neutrinos in Cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Review of Particle Physics - Scalar Mesons below 1 GeV

The summarizes much of particle physics and cosmology. Using data from previous editions, plus 2,717 new measurements from 869 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Most of the 120 reviews are updated, including many that are heavily revised. The is divided into two volumes. Volume 1 includes the Summary Tables and 97 review articles. Volume 2 consists of the Particle Listings and contains also 23 reviews that address specific aspects of the data presented in the Listings. The complete (both volumes) is published online on the website of the Particle Data Group () and in a journal. Volume 1 is available in print as the . A with the Summary Tables and essential tables, figures, and equations from selected review articles is available in print, as a web version optimized for use on phones, and as an Android app. The 2024 edition of the Review of Particle Physics should be cited as: S. Navas et al. (Particle Data Group), Phys. Rev. D 110, 030001 (2024)© 20242024

Navas, S. [Universidad de Granada]↗
DOE OSTI2018

Exact Maximum-Entropy Estimation with Feynman Diagrams

A longstanding open problem in statistics is finding an explicit expression for the probability measure which maximizes entropy with respect to given constraints. In this paper a solution to this problem is found, using perturbative Feynman calculus. The explicit expression is given as a sum over weighted trees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗