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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Automatic segmentation of head and neck CT images for radiotherapy treatment planning using multiple atlases, statistical appearance models, and geodesic active contours

Purpose: Accurate delineation of organs at risk (OARs) is a precondition for intensity modulated radiation therapy. However, manual delineation of OARs is time consuming and prone to high interobserver variability. Because of image artifacts and low image contrast between different structures, however, the number of available approaches for autosegmentation of structures in the head-neck area is still rather low. In this project, a new approach for automated segmentation of head-neck CT images that combine the robustness of multiatlas-based segmentation with the flexibility of geodesic active contours and the prior knowledge provided by statistical appearance models is presented. Methods: The presented approach is using an atlas-based segmentation approach in combination with label fusion in order to initialize a segmentation pipeline that is based on using statistical appearance models and geodesic active contours. An anatomically correct approximation of the segmentation result provided by atlas-based segmentation acts as a starting point for an iterative refinement of this approximation. The final segmentation result is based on using model to image registration and geodesic active contours, which are mutually influencing each other. Results: 18 CT images in combination with manually segmented labels of parotid glands and brainstem were used in a leave-one-out cross validation scheme in order to evaluate the presented approach. For this purpose, 50 different statistical appearance models have been created and used for segmentation. Dice coefficient (DC), mean absolute distance and max. Hausdorff distance between the autosegmentation results and expert segmentations were calculated. An average Dice coefficient of DC = 0.81 (right parotid gland), DC = 0.84 (left parotid gland), and DC = 0.86 (brainstem) could be achieved. Conclusions: The presented framework provides accurate segmentation results for three important structures in the head neck area. Compared to a segmentation approach based on using multiple atlases in combination with label fusion, the proposed hybrid approach provided more accurate results within a clinically acceptable amount of time.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution

Integrated computational materials engineering (ICME) models have been a crucial building block for modern materials development, relieving heavy reliance on experiments and significantly accelerating the materials design process. However, ICME models are also computationally expensive, particularly with respect to time integration for dynamics, which hinders the ability to study statistical ensembles and thermodynamic properties of large systems for long time scales. To alleviate the computational bottleneck, we propose to model the evolution of statistical microstructure descriptors as a continuous-time stochastic process using a non-linear Langevin equation, where the probability density function (PDF) of the statistical microstructure descriptors, which are also the quantities of interests (QoIs), is modeled by the Fokker–Planck equation. In this work, we discuss how to calibrate the drift and diffusion terms of the Fokker–Planck equation from the theoretical and computational perspectives. The calibrated Fokker–Planck equation can be used as a stochastic reduced-order model to simulate the microstructure evolution of statistical microstructure descriptors PDF. Considering statistical microstructure descriptors in the microstructure evolution as QoIs, we demonstrate our proposed methodology in three integrated computational materials engineering (ICME) models: kinetic Monte Carlo, phase field, and molecular dynamics simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Machine-learning error models for approximate solutions to parameterized systems of nonlinear equations

Here, this work proposes a machine-learning framework for constructing statistical models of errors incurred by approximate solutions to parameterized systems of nonlinear equations. These approximate solutions may arise from early termination of an iterative method, a lower-fidelity model, or a projection-based reduced-order model, for example. The proposed statistical model comprises the sum of a deterministic regression-function model and a stochastic noise model. The method constructs the regression-function model by applying regression techniques from machine learning (e.g., support vector regression, artificial neural networks) to map features (i.e., error indicators such as sampled elements of the residual) to a prediction of the approximate-solution error. The method constructs the noise model as a mean-zero Gaussian random variable whose variance is computed as the sample variance of the approximate-solution error on a test set; this variance can be interpreted as the epistemic uncertainty introduced by the approximate solution. This work considers a wide range of feature-engineering methods, data-set-construction techniques, and regression techniques that aim to ensure that (1) the features are cheaply computable, (2) the noise model exhibits low variance (i.e., low epistemic uncertainty introduced), and (3) the regression model generalizes to independent test data. Finally, numerical experiments performed on several computational-mechanics problems and types of approximate solutions demonstrate the ability of the method to generate statistical models of the error that satisfy these criteria and significantly outperform more commonly adopted approaches for error modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Energy dependence of light hypernuclei production in heavy-ion collisions from a coalescence and statistical-thermal model perspective

A comparison of light hypernuclei production, from Ultra-relativistic Quantum Molecular Dynamics (UrQMD)+coalescence and the thermal model, in heavy ion collisions over a wide range of beam energies and system sizes is presented. We find that both approaches provide generally similar results, with differences in specific details. Especially the ratios of hypertriton to Λ are affected by both the source radius Δr of the coalescence procedure as well as canonical effects. On the other hand, the double ratio S 3 is almost independent of canonical effects, which is in contrast to coalescence. Thus, both the beam energy dependence and centrality dependence of S 3 can be used to constrain the hypertriton source radius. To do so the currently available data are not yet sufficient. Elliptic flow is shown to be unaffected by the source size of the nuclei and an almost perfect mass scaling of the elliptic flow is observed. Furthermore, our predictions further suggest that the existence of the H-dibaryon(ΛΛ) seems ruled out by ALICE data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Solidarity of signal of measures for the liquid-gas phase transition in the statistical multifragmentation model

A systematic study of system size, N / Z asymmetry, and fragmenting volume effects as well as the Coulomb effect on experimental measures for the nuclear liquid-gas phase transition and the mechanism of phase transition are carried out in the framework of the statistical multifragmentation model (SMM). The measures examined here are the caloric curve, the specific heat capacity ( C v ), the multiplicity derivative (dM / dT), the moment parameters (M2 and γ2), the fluctuation of maximum fragment charge number (NVZ), the Fisher exponent (τ), and the Zipf's law parameter (ξ). A signal for the first-order phase transition for all the measures is observed. A stronger signal is observed in the system with smaller sizes or with more neutron rich or in smaller fragmenting volumes for the caloric curve, Cv, and dM/dT. The phase-transition temperatures are independent of the system size, N / Z asymmetry, fragmenting volume, and Coulomb force, which indicates these measures give a solid signal for the liquid-gas phase transition in SMM. On the other hand, the phase transition temperature and its behavior of the others slightly depend on the size, the N / Z asymmetry and the volume of the system. A negative heat capacity is observed for systems with A s ≥ 100 without the Coulomb force but disappears with the Coulomb. An instructive picture is given in the charge distributions for the observed first-order phase transition.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Automated Particle Classifier Q3 FY18 Quarterly Report

This is the third quarter of the third and final year of this project. Work during this quarter included completing and submitting the unsupervised statistical model paper for the American Statistical Association journal Statistical Analysis and Data Mining , (SADM), and nearly finishing the other paper on the semi-supervised statistical model. We prepared and presented a talk for NSARD 2018. Two papers were published in NIMA this quarter: the comprehensive paper on performance and statistical learning approaches, and the FPGA implementation paper. The team prepared and submitted to NA-22 a description of followon projects for FY19, in part based on discussions at NSARD with the NA-22 Program Manager.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Statistical generic design of glass and optimization: Selective review on oxide glasses

Designing a single glass composition for a multidimensional property space is challenging, and the difficulty increases with the number of design criteria. Traditionally, the task is accomplished using multiple statistical models that describe the relationships between composition (C) and property (P) values, i.e., C-P models. Recently, the structure (S)-property (P) statistical modeling has emerged as a complementary approach. The S-P modeling approach has also been shown to be a preferred method for modeling glass properties, particularly when a small data set is available, such as in single-component studies, or when strong nonlinearities exist between composition and properties. The combined model package, C-S-P, implements the concept of generic glass design, i.e., designing glass for performance by first selecting a specific or optimized set of glass network structural groups using S-P models and then transferring the designed structures (genes) to a particular composition using C-S models. This article reviews a set of supporting cases from the previous C-S-P modeling studies of phosphate, silicate, and borosilicate glasses, which are relevant for many critical commercial applications. The methodology for developing the statistical C-S-P database is presented, enabling the application of P?S?C to achieve a generic glass design and optimization, targeting multiple design criteria for both performance and processing properties simultaneously.

Network structure↗
NASA NTRS2005

Regression Analysis of Long-Term Profile Ozone Data Set from BUV Instruments

We have produced a profile merged ozone data set (MOD) based on the SBUV/SBUV2 series of nadir-viewing satellite backscatter instruments, covering the period from November 1978 - December 2003. In 2004, data from the Nimbus 7 SBUV and NOAA 9, ll, and 16 SBUV/2 instruments were reprocessed using the Version 8 (V8) algorithm and most recent calibrations. More recently, data from the Nimbus 4 BUT instrument, which was operational from 1970 - 1977, were also reprocessed using the V8 algorithm. As part of the V8 profile calibration, the Nimbus 7 and NOAA 9 (1993-1997 only) instrument calibrations have been adjusted to match the NOAA 11 calibration, which was established based on comparisons with SSBUV shuttle flight data. Differences between NOAA 11, Nimbus 7 and NOAA 9 profile zonal means are within plus or minus 5% at all levels when averaged over the respective periods of data overlap. NOAA 16 SBUV/2 data have insufficient overlap with NOAA 11, so its calibration is based on pre-flight information. Mean differences over 4 months of overlap are within plus or minus 7%. Given the level of agreement between the data sets, we simply average the ozone values during periods of instrument overlap to produce the MOD profile data set. Initial comparisons of coincident matches of N4 BUV and Arosa Umkehr data show mean differences of 0.5 (0.5)% at 30km; 7.5 (0.5)% at 35 km; and 11 (0.7)% at 40 km, where the number in parentheses is the standard error of the mean. In this study, we use the MOD profile data set (1978-2003) to estimate the change in profile ozone due to changing stratospheric chlorine levels. We use a standard linear regression model with proxies for the seasonal cycle, solar cycle, QBO, and ozone trend. To account for the non-linearity of stratospheric chlorine levels since the late 1990s, we use a time series of Effective Chlorine, defined as the global average of Chlorine + 50 * Bromine at 1 hPa, as the trend proxy. The Effective Chlorine data are taken from the 3-D Goddard CTM. We will show the latest trend results using this statistical model. In addition, the Nimbus 4 BUV data offer an opportunity to test the physical properties of our statistical model. From ground-based comparisons we will establish an uncertainty range for the Nimbus 4 data. We then extrapolate our statistical model fit backwards in time and compare to the Nimbus 4 data. We compare the characteristics of the residual, defined as the difference between the data and statistical regression fit, during the Nimbus 4 time period and the 1978-2003 period over which the statistical model coefficients were estimated, and present these results.

Stolarski, Richard S.↗
NASA NTRS1992

Efficiency of a statistical transport model for turbulent particle dispersion

In developing its theory for turbulent dispersion transport, the Litchford and Jeng (1991) statistical transport model for turbulent particle dispersion took a generalized approach in which the perturbing influence of each turbulent eddy on consequent interactions was transported through all subsequent eddies. Nevertheless, examinations of this transport relation shows it to be able to decay rapidly: this implies that additional computational efficiency may be obtained via truncation of unneccessary transport terms. Attention is here given to the criterion for truncation, as well as to expected efficiency gains.

Litchford, Ron J.↗
DOE OSTI2026

Direct cross section measurement of 102 Pd ⁢(𝛾,𝑝) and 102 Pd ⁢(𝛾,𝛼) for the astrophysical 𝑝 process

Background: A handful of neutron-deficient stable nuclei, known as the “p nuclei,” cannot be produced through astrophysical neutron capture processes. Instead, some of these nuclei are proposed to be produced by 𝛾-induced reactions on existing r- and s-process seeds. The specific astrophysical site or sites are not yet identified, however, with uncertainties in the cross sections of these 𝛾-induced reactions playing a role. Databases of reaction rates for astrophysical simulations often rely on theoretical statistical model calculations, such as Hauser-Feshbach, for rates where no experimental information is known. However, reasonable variations in the choice of parametrizations of various nuclear properties can create order-of-magnitude variations in the final predicted cross sections and reaction rates, which are then propagated through the models to the predicted final abundances. Purpose: To better constrain these statistical model calculations and ultimately reduce the uncertainties from the nuclear physics on our understanding of the p nuclei, a measurement of the cross sections of 𝛾-induced reactions on the p-nucleus 102 Pd was undertaken. This work represents the first measurement of its kind, using segmented silicon detectors to measure prompt charged particle emission from 𝛾-induced reactions. Methods: Quasimonoenergetic gamma beams from the High Intensity 𝛾 Source facility bombarded an enriched 102 Pd target. A segmented silicon array was arranged to detect the particles emitted from (𝛾,𝑝) and (𝛾,𝛼) reactions. Results: Reaction cross sections were deduced at multiple 𝛾-beam energies between 10 and 19 MeV, and compared to statistical model calculations using talys-1.96. The 102 Pd ⁢(𝛾,𝑝)⁢ 101 Rh reaction cross section was reasonably well reproduced by a subset of photon strength functions and level densities, though the strength to the ground state of 101 Rh was underestimated at higher incident gamma energies. The 102 Pd ⁢(𝛾,𝛼)⁢ 98 Ru was in general overpredicted by the various alpha-nucleus optical model potentials. Conclusions: While the theoretical cross sections used to model the (𝛾,𝑝) reactions for the p process may be reasonable, a more careful approach is needed in the case of (𝛾,𝛼). Further work to probe gamma-induced reaction cross sections at and near the p nuclei is warranted.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

Machine-readable chemical structure representations are foundational in all attempts to harness machine learning for the prediction of reactivities, selectivities, and chemical properties directly from molecular structure. The featurization of discrete chemical structures into a continuous vector space is a critical phase undertaken before model selection, and the development of new ways to quantitatively encode molecules is an active area of research. Here, we highlight the application and suitability of different representations, from expert-guided “engineered” descriptors to automatically “learned” features, in different prediction tasks relevant to organic and organometallic chemistry, where differing amounts of training data are available. These tasks include statistical models of stereo- and enantioselectivity, thermochemistry, and kinetics developed using experimental and quantum chemical data. The use of expert-guided molecular descriptors provides an opportunity to incorporate chemical knowledge, domain expertise, and physical constraints into statistical modeling. In applications to stereoselective organic and organometallic catalysis, where data sets may be relatively small and 3D-geometries and conformations play an important role, mechanistically informed features can be used successfully to obtain predictive statistical models that are also chemically interpretable. We provide an overview of several recent applications of this approach to obtain quantitative models for reactivity and selectivity, where topological descriptors, quantum mechanical calculations of electronic and steric properties, along with conformational ensembles, all feature as essential ingredients of the molecular representations used. Alternatively, more flexible, general-purpose molecular representations such as attributed molecular graphs can be used with machine learning approaches to learn the complex relationship between a structure and prediction target. This approach has the potential to out-perform more traditional representation methods such as “hand-crafted” molecular descriptors, particularly as data set sizes grow. One area where this is particularly relevant is in the use of large sets of quantum mechanical data to train quantitative structure–property relationships. A general approach toward curating useful data sets and training highly accurate graph neural network models is discussed in the context of organic bond dissociation enthalpies, where this strategy outperforms regression using precomputed descriptors. Finally, we describe how graph neural network predictions can be incorporated into mechanistically informed statistical models of chemical reactivity and selectivity. Once trained, this approach avoids the expensive computational overhead associated with quantum mechanical calculations, while maintaining chemical interpretability. We illustrate examples for which fast predictions of bond dissociation enthalpy and of the identities of radicals formed through cleavage of a molecule’s weakest bond are used in simple physical models of site-selectivity and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

2018 fourth quarter report to NA-22 on Particle Classifier

This was the final quarter of the third and final year of this project. The team prepared and submitted this project’s final report to NA-22. Work during this quarter included responding to reviewer requests for the unsupervised statistical model paper for the American Statistical Association journal, and completing and submitting the paper about the semi-supervised statistical model to NIMA. We received the report from our North Carolina State University collaborators from the NA-22-sponsored CNEC Consortium, Professor Wilson and student Allen. The report describes their investigation of Dirichlet Process (DP) Gaussian Mixture Models based on pulse shape data from this project. The report is an appendix to this project’s final report, and may be converted into a journal paper in the coming year. Work was performed on the user interface to the Struck firmware. The project team submitted a draft workplan to NA-22 regarding additional work to diffuse improved PSD methods through the NA-22 fast neutron detection community.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Thermonuclear 28 P(p, γ ) 29 S reaction rate and astrophysical implication in ONe nova explosion

An accurate 28 P(p, γ) 29 S reaction rate is crucial to defining the nucleosynthesis products of explosive hydrogen burning in ONe novae. Using the recently released nuclear mass of 29 S, together with a shell model and a direct capture calculation, we reanalyzed the 28 P(p, γ) 29 S thermonuclear reaction rate and its astrophysical implication. We focus on improving the astrophysical rate for 28 P(p, γ) 29 S based on the newest nuclear mass data. Our goal is to explore the impact of the new rate and associated uncertainties on the nova nucleosynthesis. We evaluated this reaction rate via the sum of the isolated resonance contribution instead of the previously used Hauser-Feshbach statistical model. The corresponding rate uncertainty at different energies was derived using a Monte Carlo method. Nova nucleosynthesis is computed with the 1D hydrodynamic code SHIVA. The contribution from the capture on the first excited state at 105.64 keV in 28 P is taken into account for the first time. We find that the capture rate on the first excited state in 28 P is up to more than 12 times larger than the ground-state capture rate in the temperature region of 2.5 × 10 7 K to 4 × 10 8 K, resulting in the total 28 P(p, γ) 29 S reaction rate being enhanced by a factor of up to 1.4 at ~1 × 10 9 K. In addition, the rate uncertainty has been quantified for the first time. It is found that the new rate is smaller than the previous statistical model rates, but it still agrees with them within uncertainties for nova temperatures. The statistical model appears to be roughly valid for the rate estimation of this reaction in the nova nucleosynthesis scenario. Using the 1D hydrodynamic code SHIVA, we performed the nucleosynthesis calculations in a nova explosion to investigate the impact of the new rates of 28 P(p, γ) 29 S. Our calculations show that the nova abundance pattern is only marginally affected if we use our new rates with respect to the same simulations but statistical model rates. Finally, the isotopes whose abundance is most influenced by the present 28 P(p, γ) 29 S uncertainty are 28 Si, 33,34 S, 35,37 Cl, and 36 Ar, with relative abundance changes at the level of only 3% to 4%.

Astronomy & Astrophysics↗
DOE OSTI2023

Improved thermonuclear rate of 42 Ti( p , γ ) 43 V and its astrophysical implication in the rp process

Context. Accurate 42 Ti(p,γ) 43 V reaction rates are crucial for understanding the nucleosynthesis path of the rapid capture process (rp process) that occurs in X-ray bursts. Aims. We aim to improve the thermonuclear rates of 42 Ti(p,γ) 43 V based on more complete resonance information and a more accurate direct component, together with the recently released nuclear masses data. We also explore the impact of the newly obtained rates on the rp process. Methods. We reevaluated the reaction rate of 42 Ti(p,γ) 43 V by the sum of the isolated resonance contribution instead of the Hauser-Feshbach statistical model. We used a Monte Carlo method to derive the associated uncertainties of new rates. The nucleosynthesis simulations were performed via the NuGrid post-processing code ppn. Results. The new rates differ from previous estimations due to the use of a series of updated resonance parameters and a direct S factor. Compared with the previous results from the Hauser-Feshbach statistical model, which assumes compound nucleus 43 V with a sufficiently high-level density in the energy region of astrophysical interest, large differences exist over the entire temperature region of rp-process interest, up to two orders of magnitude. We consistently calculated the photodisintegration rate using our new nuclear masses via the detailed balance principle, and found the discrepancies among the different reverse rates are much larger than those for the forward rate, up to ten orders of magnitude at the temperature of 10 8 K. Using a trajectory with a peak temperature of 1.95×10 9 K, we performed the rp-process nucleosynthesis simulations to investigate the impact of the new rates. Our calculations show that the adoption of the new forward and reverse rates result in abundance variations for Sc and Ca of 128% and 49%, respectively, compared to the variations for the statistical model rates. On the other hand, the overall abundance pattern is not significantly affected. The results of using new rates also confirm that the rp-process path does not bypass the isotope 43 V. Conclusions. Our study found that the Hauser-Feshbach statistical model is inappropriate to the reaction rate evaluation for 42 Ti(p,γ) 43 V. The adoption of the new rates confirms that the reaction path of 42 Ti(p,γ) 43 V(p,γ) 44 Cr(β + ) 44 V is a key branch of the rp process in X-ray bursts.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Investigation into alternative statistical auroral oval models, stage 1

The statistical model sensitivity to different methods of binning the NOAA/TIROS data base was examined. Each partial auroral pass was analyzed to locate the latitude of peak electron energy flux. Then using this location as the final reference latitude, all other data was binned relative to it. The next line of attack was to bin according to where the latitudinal profile center of gravity lay. This procedure overcomes the problem of very narrow intense features controlling the binning. Again the same data sets were analyzed and a binning made. These profiles look better and indeed look similar to the original auroral model. The passes were then binned relative to the equatorward boundary. The problems associated with the equatorward edge were resolved.

Bowline, M.↗