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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Hydrogeologic modeling and the development of preliminary remediation goals for the Guterl Specialty Steel Site, New York - 15431

The Former Guterl Specialty Steel Corporation Site (Guterl Site) is located 32 kilometers (20 miles) northeast of Buffalo, New York, in Lockport, Niagara County, New York. Between 1948 and 1952, up to 15,875 metric tons (35 million pounds) of natural uranium metal (U) were processed at the Guterl Site. The resulting milling dust, shavings, thermal scale, and associated on-site land disposal contaminated both the facility and soils. These combined manufacturing and disposal processes promoted the development of a large-scale uranium plume in the groundwater underlying the site. Site soils are anthropogenic fill and re-worked, glacially-derived sediments that vary between 0.6 meters (m) and 3 meters (2.0 to 10.0 feet [ft]) in thickness. These soils blanket a highly permeable weathered and fractured zone in the upper Lockport Dolostone bedrock. Aerial recharge through the thin soils flushes soluble constituents to groundwater, as exemplified by variations in specific conductivity and groundwater levels in the bedrock during precipitation events. Seasonally higher groundwater levels also promote contact with uranium contamination in deeper soil, thus complicating the transport characteristics of the site (e.g., oxidizing metallic uranium in the soil that increases leach rates). The Seasonal Soil (SESOIL) compartment model was used to simulate a series of site soil conditions and predict the leaching of uranium to groundwater. The SESOIL input included physical soil characteristics, uranium profiles common in five soil areas, climate data, and an assumed oxidation-state (or chemical valence) for metallic uranium in the soil. The iterative modeling process evaluated site-specific variables to achieve a final deterministic set of input that was applied to the five soil areas. The leaching simulations estimated time-dependent influx rates for uranium, which were input to a numerical groundwater flow (MODFLOW) and transport (MT3DMS) model. The combined modeling effort produced spatially and temporally variable transport conditions that were simulated over a 1,000-year period. The leaching models predicted a preliminary remediation goal (PRG) for uranium of 11 milligrams per kilogram (mg/kg) that is protective of groundwater. However, this low uranium PRG has field implementation concerns, so a modified direct-exposure PRG of 70 mg/kg was developed and evaluated in the flow and transport model. The primary difference in the PRGs is the longevity and location of the uranium plume, which will affect the remedial costs and potential stakeholder acceptance. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Presupernova Neutrinos: Realistic Emissivities from Stellar Evolution

We present a new calculation of neutrino emissivities and energy spectra from a massive star going through the advanced stages of nuclear burning (presupernova) in the months before becoming a supernova. The contributions from β decay and electron capture, pair annihilation, plasmon decay, and the photoneutrino process are modeled in detail, using updated tabulated nuclear rates. We also use realistic conditions of temperature, density, electron fraction, and nuclear isotopic composition of the star from the state-of-the-art stellar evolution code MESA. Results are presented for a set of progenitor stars with mass between 15 M{sub ⊙} and 30 M{sub ⊙}. It is found that β processes contribute substantially to the neutrino emissivity above realistic detection thresholds of few MeV, at selected positions and times in the evolution of the star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Monitoring internal organ motion with continuous wave radar in CT

Purpose: To avoid motion artifacts in medical imaging or to minimize the exposure of healthy tissues in radiation therapy, medical devices are often synchronized with the patient's respiratory motion. Today's respiratory motion monitors require additional effort to prepare the patients, e.g., mounting a motion belt or placing an optical reflector on the patient's breast. Furthermore, they are not able to measure internal organ motion without implanting markers. An interesting alternative to assess the patient's organ motion is continuous wave radar. The aim of this work is to design, implement, and evaluate such a radar system focusing on application in CT.Methods: The authors designed a radar system operating in the 860 MHz band to monitor the patient motion. In the intended application of the radar system, the antennas are located close to the patient's body inside the table of a CT system. One receive and four transmitting antennas are used to avoid the requirement of exact patient positioning. The radar waves propagate into the patient's body and are reflected at tissue boundaries, for example at the borderline between muscle and adipose tissue, or at the boundaries of organs. At present, the authors focus on the detection of respiratory motion. The radar system consists of the hardware mentioned above as well as of dedicated signal processing software to extract the desired information from the radar signal. The system was evaluated using simulations and measurements. To simulate the radar system, a simulation model based on radar and wave field equations was designed and 4D respiratory-gated CT data sets were used as input. The simulated radar signals and the measured data were processed in the same way. The radar system hardware and the signal processing algorithms were tested with data from ten volunteers. As a reference, the respiratory motion signal was recorded using a breast belt simultaneously with the radar measurements.Results: Concerning the measurements of the test persons, there is a very good correlation (ρ= 0.917) between the respiratory motion phases received by the radar system and the external motion monitor. Our concept of using an array of transmitting antennas turned out to be widely insensitive to the positioning of the test persons. A time shift between the respiratory motion curves recorded with the radar system and the motion curves from the external respiratory monitor was observed which indicates a slight difference between internal organ motion and motion detected by the external respiratory monitor. The simulations were in good accordance with the measurements.Conclusions: A continuous wave radar operating in the near field of the antennas can be used to determine the respiratory motion of humans accurately. In contrast to trigger systems used today, the radar system is able to measure motion inside the body. If such a monitor was routinely available in clinical CT, it would be possible optimizing the scan start with respect to the respiratory state of the patient. Breathing commands would potentially widely be avoided, and as far as uncooperative patients or children are concerned, less sedation might be necessary. Further applications of the radar system could be in radiation therapy or interventional imaging for instance.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Predicting Volume of Distribution in Humans: Performance of In Silico Methods for a Large Set of Structurally Diverse Clinical Compounds

Volume of distribution at steady state (V D,ss ) is one of the key pharmacokinetic parameters estimated during the drug discovery process. Despite considerable efforts to predict V D,ss , accuracy and choice of prediction methods remain a challenge, with evaluations constrained to a small set (<150) of compounds. To address these issues, a series of in silico methods for predicting human V D,ss directly from structure were evaluated using a large set of clinical compounds. Machine learning (ML) models were built to predict V D,ss directly and to predict input parameters required for mechanistic and empirical V D,ss predictions. In addition, log D, fraction unbound in plasma (fup), and blood-to-plasma partition ratio (BPR) were measured on 254 compounds to estimate the impact of measured data on predictive performance of mechanistic models. Furthermore, the impact of novel methodologies such as measuring partition (Kp) in adipocytes and myocytes (n = 189) on V D,ss predictions was also investigated. In predicting V D,ss directly from chemical structures, both mechanistic and empirical scaling using a combination of predicted rat and dog V D,ss demonstrated comparable performance (62%–71% within 3-fold). The direct ML model outperformed other in silico methods (75% within 3-fold, r 2 = 0.5, AAFE = 2.2) when built from a larger data set. Scaling to human from predicted V D,ss of either rat or dog yielded poor results (<47% within 3-fold). Measured fup and BPR improved performance of mechanistic V D,ss predictions significantly (81% within 3-fold, r 2 = 0.6, AAFE = 2.0). Adipocyte intracellular Kp showed good correlation to the V D,ss but was limited in estimating the compounds with low V D,ss .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Abstract Maximum diversification of data is a central theme in building generalized and accurate machine learning (ML) models. In chemistry, ML has been used to develop models for predicting molecular properties, for example quantum mechanics (QM) calculated potential energy surfaces and atomic charge models. The ANI-1x and ANI-1ccx ML-based general-purpose potentials for organic molecules were developed through active learning; an automated data diversification process. Here, we describe the ANI-1x and ANI-1ccx data sets. To demonstrate data diversity, we visualize it with a dimensionality reduction scheme, and contrast against existing data sets. The ANI-1x data set contains multiple QM properties from 5 M density functional theory calculations, while the ANI-1ccx data set contains 500 k data points obtained with an accurate CCSD(T)/CBS extrapolation. Approximately 14 million CPU core-hours were expended to generate this data. Multiple QM calculated properties for the chemical elements C, H, N, and O are provided: energies, atomic forces, multipole moments, atomic charges, etc. We provide this data to the community to aid research and development of ML models for chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Compact and accurate chemical mechanism for methane pyrolysis with PAH growth

In this study, a reliable and compact chemical mechanism of gas-phase methane pyrolysis leading to formation of large polycyclic aromatic hydrocarbon (PAH) molecules has been developed. This model is designed for studies of carbon nanostructure synthesis such as carbon black and graphene flakes, including soot growth kinetics. Methane pyrolysis with carbon nanostructure synthesis is a two-stage process where conversion of CH 4 to C 2 H 2 precedes the growth of PAH molecules from acetylene. We present a single chemical mechanism that accurately describes both stages. We have constructed a compact and accurate chemical mechanism capable of modeling both stages of methane pyrolysis based on the ABF mechanism which was expanded with the most prominent reaction pathways from the mechanism by Tao for small PAH molecules and HACA pathways for larger PAH molecules, up to 37 aromatic rings. The resulting mechanism was validated through comparison to multiple available sets of experimental data. Good agreement with the experimental data for both processes was obtained. Performance of the mechanism was tested for pyrolysis of methane-rich mixtures under long residence times leading to abundant formation of PAH molecules. It is shown that the inclusion of larger PAH species (up to A37) in the chemical mechanism is important for accurate prediction of the fraction of carbon converted to PAH molecules and, correspondingly, the residual fraction of acetylene in the mixture. The mechanism file is available upon request.

08 HYDROGEN↗
DOE OSTI2016

Further Automate Planned Cluster Maintenance to Minimize System Downtime during Maintenance Windows

This report documents the integration and testing of the automated update process of compute clusters in LC to minimize impact to user productivity. Description: A set of scripts will be written and deployed to further standardize cluster maintenance activities and minimize downtime during planned maintenance windows. Completion Criteria: When the scripts have been deployed and used during planned maintenance windows and a timing comparison is completed between the existing process and the new more automated process, this milestone is complete. This milestone was completed on Aug 23, 2016 on the new CTS1 cluster called Jade when a request to upgrade the version of TOSS 3 was initiated while SWL jobs and normal user jobs were running. Jobs that were running when the update to the system began continued to run to completion. New jobs on the cluster started on the new release of TOSS 3. No system administrator action was required. Current update procedures in TOSS 2 begin by killing all users jobs. Then all diskfull nodes are updated, which can take a few hours. Only after the updates are applied are all nodes are rebooted, and then finally put back into service. A system administrator is required for all steps. In terms of human time spent during a cluster OS update, the TOSS 3 automated procedure on Jade took 0 FTE hours. Doing the same update without the Toss Update Tool would have required 4 FTE hours.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Prediction of plasma simulation data with the Gaussian process method

The simulation of plasma-wall interactions of fusion plasmas is extremely costly in computer power and time - the running time for a single parameter setting is easily in the order of weeks or months. We propose to exploit the already gathered results in order to predict the outcome for parametric studies within the high dimensional parameter space. For this we utilize Gaussian processes within the Bayesian framework and perform validation with one and two dimensional test cases from which we learn how to assess the outcome. Finally, the newly implemented method is applied to simulated data from the scrape-off layer of a fusion plasma. Uncertainties of the predictions are provided which point the way to parameter settings of further (expensive) simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Parallel In Situ Indexing for Data-intensive Computing

As computing power increases exponentially, vast amount of data is created by many scientific re- search activities. However, the bandwidth for storing the data to disks and reading the data from disks has been improving at a much slower pace. These two trends produce an ever-widening data access gap. Our work brings together two distinct technologies to address this data access issue: indexing and in situ processing. From decades of database research literature, we know that indexing is an effective way to address the data access issue, particularly for accessing relatively small fraction of data records. As data sets increase in sizes, more and more analysts need to use selective data access, which makes indexing an even more important for improving data access. The challenge is that most implementations of in- dexing technology are embedded in large database management systems (DBMS), but most scientific datasets are not managed by any DBMS. In this work, we choose to include indexes with the scientific data instead of requiring the data to be loaded into a DBMS. We use compressed bitmap indexes from the FastBit software which are known to be highly effective for query-intensive workloads common to scientific data analysis. To use the indexes, we need to build them first. The index building procedure needs to access the whole data set and may also require a significant amount of compute time. In this work, we adapt the in situ processing technology to generate the indexes, thus removing the need of read- ing data from disks and to build indexes in parallel. The in situ data processing system used is ADIOS, a middleware for high-performance I/O. Our experimental results show that the indexes can improve the data access time up to 200 times depending on the fraction of data selected, and using in situ data processing system can effectively reduce the time needed to create the indexes, up to 10 times with our in situ technique when using identical parallel settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Combinatorial appraisal of transition states for in situ pair distribution function analysis

In situ total scattering measurements are increasingly utilized to follow atomic and nanoscale structural details of phase transitions and other transient processes in materials. This contribution presents an automated method and associated tool set to analyze series of diffraction and pair distribution function data with a linear combination of end-member states. It is demonstrated that the combinatorial appraisal of transition states (CATS) software tracks phase changes, relative phase fractions and length scales of interest in experimental data series. Here it is further demonstrated, using a series of local structure data simulations, that the misfit of such a model can reveal details of phase aggregation and growth related to the pair distribution function's sensitivity to interphase correlations. CATS may be applied to quantitative evaluation of many transient processes, including amorphous-to-crystalline phase transitions, the evolution of solid-solution behaviors, the precipitation and growth of aggregates, and other atomic to nanoscale details of crystallization and phase transformation phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Query-Driven Visualization and Analysis

This report focuses on an approach to high performance visualization and analysis, termed query-driven visualization and analysis (QDV). QDV aims to reduce the amount of data that needs to be processed by the visualization, analysis, and rendering pipelines. The goal of the data reduction process is to separate out data that is "scientifically interesting'' and to focus visualization, analysis, and rendering on that interesting subset. The premise is that for any given visualization or analysis task, the data subset of interest is much smaller than the larger, complete data set. This strategy---extracting smaller data subsets of interest and focusing of the visualization processing on these subsets---is complementary to the approach of increasing the capacity of the visualization, analysis, and rendering pipelines through parallelism. This report discusses the fundamental concepts in QDV, their relationship to different stages in the visualization and analysis pipelines, and presents QDV's application to problems in diverse areas, ranging from forensic cybersecurity to high energy physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Search for a resonance decaying into a scalar particle and a Higgs boson in the final state with two bottom quarks and two photons with 199 fb −1 of data collected at $\sqrt{s}$ = 13 and 13.6 TeV with the ATLAS detector

A search for the resonant production of a heavy scalar X decaying into a lighter scalar S and a Higgs boson, through the process X → S (→ $b\bar{b}$) H (→ γγ) , where the two photons are consistent with the Higgs boson decay, is performed. The search is conducted using integrated luminosities of 140 and 59 fb −1 of proton–proton collision data at centre-of-mass energies of 13 and 13.6 TeV, respectively, recorded with the ATLAS detector at the LHC. The search is performed over the mass ranges of 170 ≤ m X ≤ 1000 GeV and 15 ≤ m S ≤ 500 GeV. No significant excess over the Standard Model background predictions is observed and limits at 95% confidence level are set on the product of cross section and branching fraction for the process X → S (→ $b\bar{b}$) H (→ γγ) at 13 TeV, ranging from 9 fb to 0.06 fb.

Aad, G. (ORCID:0000000266654934)↗
DOE OSTI2025

Reduced Model of Ionization Lag in Intense Laser-Produced Plasmas

A physics-based empirical formula is derived to predict the ionization lag in underdense plasmas generated by an intense laser. Time-dependent nonlocal thermodynamic equilibrium calculations demonstrate significantly delayed ionization, due to rapid changes in plasma conditions, which critically impacts plasma properties such as opacity, emissivity, and heat transport. The reduced model, based on these calculations, enables the estimation of ionization lag without requiring in-depth knowledge of nonlocal thermodynamic equilibrium modeling. Furthermore, modeling reveals that the two-step ionization process—collisional excitation followed by photoionization—plays a crucial role in this ionization delay, with collisional excitation setting the timescale for ionization. Simulations across a range of elements, from beryllium to germanium, demonstrate that ionization lag is a widespread phenomenon, underscoring the importance of incorporating such processes into ionization modeling in radiation hydrodynamic simulations for various laser-plasma experiments.

direct drive↗
DOE OSTI2019

Signal Processsing for Sounding Rocket Flights: Campaign No. 2 Results

Sounding rockets provide both a viable and convenient alternative to more costly missile flights with one of the major objectives being to test various types of sensors for monitoring components of high interest as well as developing real-time signal processing techniques. Signal processing, especially in real-time, presents an extreme challenge in this noisy flight environment. The estimation and tracking of modal frequencies from vibrating structures is the an important set of features that can provide information about the components under test; therefore, high resolution multichannel spectral processing is required. In this report we discuss the application of both single/multichannel techniques that can be applied to solve this challenging problem in the case of noisy, uncertain accelerometer measurements. The approach involves the selection of methods capable of producing reliable spectral estimates corresponding to the modal frequencies of a vibrating structure.

42 ENGINEERING↗
DOE OSTI2015

MAGNETIC RECONNECTION BETWEEN SMALL-SCALE LOOPS OBSERVED WITH THE NEW VACUUM SOLAR TELESCOPE

Using the high tempo-spatial resolution Hα images observed with the New Vacuum Solar Telescope, we report solid observational evidence of magnetic reconnection between two sets of small-scale, anti-parallel loops with an X-shaped topology. The reconnection process contains two steps: a slow step with a duration of more than several tens of minutes, and a rapid step lasting for only about three minutes. During the slow reconnection, two sets of anti-parallel loops gradually reconnect, and new loops are formed and stacked together. During the rapid reconnection, the anti-parallel loops approach each other quickly, and then rapid reconnection takes place, resulting in the disappearance of the former loops. In the meantime, new loops are formed and separate. The region between the approaching loops is brightened, and the thickness and length of this region are determined to be about 420 km and 1.4 Mm, respectively. During the rapid reconnection process, obvious brightenings at the reconnection site and apparent material ejections outward along reconnected loops are observed. These observed signatures are consistent with predictions by reconnection models. We suggest that the successive slow reconnection changes the conditions around the reconnection site and triggers instabilities, thus leading to the rapid approach of the anti-parallel loops and resulting in the rapid reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Robust and optimal alignment of high-dimensional data using maximum likelihood estimation through a random sample consensus framework

Abstract Correcting spatial orientations of groups of high-dimensional data sets such that they are all in a consistent coordinate system is often a time-consuming and error-prone process. Automation of this process can be accomplished by using Generalized Procrustes Analysis to estimate the relative orientations among a population of high-dimensional data sets. A least squares Procrustes solution is applied through a maximum likelihood estimation and random sample consensus framework for robustness. The likelihood model is comprised of a mixture distribution where inliers are modeled using t -distribution and outliers from a uniform distribution. Applications will focus on a synthetic data set that emulates triaxial acceleration data and also real shock data from a population of triaxial accelerometers. Outliers represent either non-rigid body responses, environmental noise, and/or sensor and data acquisition issues. The intended application for the methodology is to robustly automate the rotation of populations of experimentally collected triaxial accelerometer data sets to a single global coordinate system.

LOSAC↗
DOE OSTI2015

Thermal and mechanical stabilization process of the organic fraction of the municipal solid waste

Graphical abstract: Display Omitted - Highlights: • A domestic scale prototype for the pre-treatment of OFMSW has been tested. • Two grinding techniques are compared and thermopress is used for the drying stage. • Increasing temperature up to 170 °C reduces energy consumption of the drying stage. • In the range 5–10 bar a reduction of 97% of the initial volume is obtained. • In most cases energy recovery from the dried waste matches energy consumption. - Abstract: In the present study a thermo-mechanical treatment for the disposal of the Organic Fraction of Municipal Solid Waste (OFMSW) at apartment or condominium scale is proposed. The process presents several advantages allowing to perform a significant volume and moisture reduction of the produced waste at domestic scale thus producing a material with an increased storability and improved characteristics (e.g. calorific value) that make it available for further alternative uses. The assessment of the applicability of the proposed waste pretreatment in a new scheme of waste management system requires several research steps involving different competences and application scales. In this context, a preliminary study is needed targeting to the evaluation and minimization of the energy consumption associated to the process. To this aim, in the present paper, two configurations of a domestic appliance prototype have been presented and the effect of some operating variables has been investigated in order to select the proper configuration and the best set of operating conditions capable to minimize the duration and the energy consumption of the process. The performances of the prototype have been also tested on three model mixtures representing a possible daily domestic waste and compared with an existing commercially available appliance. The results obtained show that a daily application of the process is feasible given the short treatment time required and the energy consumption comparable to the one of the common domestic appliances. Finally, the evaluation of the energy recovered in the final product per unit weight of raw material shows that in most cases it is comparable to the energy required from the treatment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Reconstruction of biofilm images: combining local and global structural parameters

Digitized images can be used for quantitative comparison of biofilms grown under different conditions. Using biofilm image reconstruction, it was previously found that biofilms with a completely different look can have nearly identical structural parameters and that the most commonly utilized global structural parameters were not sufficient to uniquely define these biofilms. Here, additional local and global parameters are introduced to show that these parameters considerably increase the reliability of the image reconstruction process. Assessment using human evaluators indicated that the correct identification rate of the reconstructed images increased from 50% to 72% with the introduction of the new parameters into the reconstruction procedure. An expanded set of parameters especially improved the identification of biofilm structures with internal orientational features and of structures in which colony sizes and spatial locations varied. Hence, the newly introduced structural parameter sets helped to better classify the biofilms by incorporating finer local structural details into the reconstruction process.

biofilm↗