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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 OSTI2026

A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding

Valence CASSCF (vCAS) calculations for the hydrogen-bonded (H2O)2, (HF)2, and HF–H2O dimers fail to predict the lengthening of the hydrogen donor bond and the corresponding red shift in the donor bond vibrational stretching frequency. Analysis of the active orbitals in the vCAS calculation reveals that one of the weakly occupied orbitals in each dimer is used to correlate the electrons in the acceptor lone pairs rather than those in the donor bonding orbitals. This has significant implications for subsequent treatments of the dynamical correlation that are based on the vCAS wavefunction.

Nguyen, Long H.↗
DOE OSTI2015

Three‐phase probabilistic load flow in radial and meshed distribution networks

With the introduction of higher levels of renewables and demand response programs, traditional deterministic power system tools fall short of expectations. Probabilistic load flow (PLF) takes into account the inconsistency or the unknown loads, and generation in the fundamental load flow analysis. This study proposes a PLF solution for both balanced and unbalanced, radial and weakly meshed networks without explicitly using the Y ‐bus matrix. It allows for discrete probability density functions as input variables without having to assume a predefined distribution. The nodal voltages and the power flows can be calculated independently from one another. The proposed method is applied to the IEEE 123 Node Test Feeder and the IEEE 13 Node Test Feeder in both its original radial configuration and a modified mesh configuration, including a load replaced with a wind turbine. The results are validated by comparison of the proposed method's solutions to those obtained using cumulants and Monte Carlo simulation. The proposed PLF method provides an accurate and practical way for finding the solution to stochastic problems occurring in power distribution systems allowing for real‐system data to be analysed.

Melhorn, Alexander C.↗
DOE OSTI2014

On the calculation of internal forces in mechanically stressed polyatomic molecules

We discuss how to define and to compute internal forces in a molecule subjected to mechanical stress. Because of the inherently many-body character of intramolecular interactions, internal forces cannot be uniquely defined without specifying a set of internal coordinates used to describe the molecular structure. When such a set is comprised of 3N − 6 interactomic distances (N being the number of atoms) and includes the bond lengths of interest, we show that the associated forces, while satisfying the equation F = ∂V/∂R (where R is the bond length, F is the internal force in this bond, and V is the potential energy of the molecule), can be determined from the molecular geometry alone. We illustrate these ideas using several toy models ranging from small molecules to a graphene sheet and show that the magnitude of the internal force in a bond is not necessarily a good predictor of its strength in response to mechanical loading. At the same time, analysis of internal forces reveals interesting phenomena such as the force multiplication effect, where weak external forces may, e.g., be used to break strong bonds, and offers insight into the catch-bond phenomenon where chemical reactivity is suppressed through application of a force.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Unveiling the principle descriptor for predicting the electron inelastic mean free path based on a machine learning framework

The TPP-2M formula is the most popular empirical formula for the estimation of the electron inelastic mean free paths (IMFPs) in solids from several simple material parameters. The TPP-2M formula, however, poorly describes several materials because it relies heavily on the traditional least-squares analysis. Herein, we propose a new framework based on machine learning to overcome the weakness. This framework allows a selection from an enormous number of combined terms (descriptors) to build a new formula that describes the electron IMFPs. The resulting framework not only provides higher average accuracy and stability but also reveals the physics meanings of several newly found descriptors. Using the identified principle descriptors, a complete physics picture of electron IMFPs is obtained, including both single and collective electron behaviors of inelastic scattering. Our findings suggest that machine learning is robust and efficient to predict the IMFP and has great potential in building a regression framework for data-driven problems. Furthermore, this method could be applicable to find empirical formula for given experimental data using a series of parameters given a priori, holds potential to find a deeper connection between experimental data and a priori parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Herschel far-infrared photometry of the swift burst alert telescope active galactic nuclei sample of the local universe. I. PACS observations

Far-Infrared (FIR) photometry from the Photodetector Array Camera and Spectrometer on the Herschel Space Observatory is presented for 313 nearby, hard X-ray selected galaxies from the 58 month Swift Burst Alert Telescope (BAT) Active Galactic Nuclei catalog. The present data do not distinguish between the FIR luminosity distributions at 70 and 160 μm for Seyfert 1 and Seyfert 2 galaxies. This result suggests that if the FIR emission is from the nuclear obscuring material surrounding the accretion disk, then it emits isotropically, independent of orientation. Alternatively, a significant fraction of the 70 and 160 μm luminosity could be from star formation, independent of active galactic nucleus (AGN) type. Using a non-parametric test for partial correlation with censored data, we find a statistically significant correlation between the AGN intrinsic power (in the 14-195 keV band) and the FIR emission at 70 and 160 μm for Seyfert 1 galaxies. We find no correlation between the 14-195 keV and FIR luminosities in Seyfert 2 galaxies. The observed correlations suggest two possible scenarios: (1) if we assume that the FIR luminosity is a good tracer of star formation, then there is a connection between star formation and the AGN at sub-kiloparsec scales, or (2) dust heated by the AGN has a statistically significant contribution to the FIR emission. Using a Spearman rank-order analysis, the 14-195 keV luminosities for the Seyfert 1 and 2 galaxies are weakly statistically correlated with the F {sub 70}/F {sub 160} ratios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

The coupled GENRAY-CQL3D code has been used to do systematic ray-tracing and Fokker–Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full-wave code TORLH has been used for the simulation of the LH physics in the EAST, including full-wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi-linear electron Landau damping cases. In conclusion, these simulations represent an important addition to the validation studies of the GENRAY-CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

AsyncStageOut: Distributed User Data Management for CMS Analysis

AsyncStageOut (ASO) is a new component of the distributed data analysis system of CMS, CRAB, designed for managing users' data. It addresses a major weakness of the previous model, namely that mass storage of output data was part of the job execution resulting in inefficient use of job slots and an unacceptable failure rate at the end of the jobs. ASO foresees the management of up to 400k files per day of various sizes, spread worldwide across more than 60 sites. It must handle up to 1000 individual users per month, and work with minimal delay. This creates challenging requirements for system scalability, performance and monitoring. ASO uses FTS to schedule and execute the transfers between the storage elements of the source and destination sites. It has evolved from a limited prototype to a highly adaptable service, which manages and monitors the user file placement and bookkeeping. To ensure system scalability and data monitoring, it employs new technologies such as a NoSQL database and re-uses existing components of PhEDEx and the FTS Dashboard. We present the asynchronous stage-out strategy and the architecture of the solution we implemented to deal with those issues and challenges. The deployment model for the high availability and scalability of the service is discussed. The performance of the system during the commissioning and the first phase of production are also shown, along with results from simulations designed to explore the limits of scalability.

Riahi, H.↗
DOE OSTI2026

Exploring the keV-scale physics potential of CUORE

We present the analysis techniques developed to explore the keV-scale energy region of the Cryogenic Underground Observatory for Rare Events (CUORE) experiment, based on more than 2 metric ton yr of data collected over five years. By prioritizing a stricter selection over a larger exposure, we are able to optimize data selection for thresholds at 10 keV and 3 keV with 691 kg yr and 11 kg yr of data, respectively. We study how the performance varies among the 988-detector array with different detector characteristics and data-taking conditions. We achieve an average baseline resolution of 2.54 ±0.14 keV FWHM and 1.18 ±0.02 keV FWHM for the data selection at 10 keV and 3 keV, respectively. The analysis methods employed reduce the overall background by about an order of magnitude, reaching 2.06±0.05 counts/(keV kg days) and 16±2 counts/(keV kg days) at the thresholds of 10 keV and 3 keV. We evaluate for the first time the near-threshold reconstruction efficiencies of the CUORE experiment, and find these to be 50 ±2% and 26 ±4% at 10 keV and 3 keV, respectively. This analysis provides crucial insights into rare decay studies, new physics searches, and keV-scale background modeling with CUORE. We demonstrate that ton-scale cryogenic calorimeters can operate across a wide energy range, from keV to MeV, establishing their scalability as versatile detectors for rare event and dark matter physics. These findings also inform the optimization of future large mass cryogenic calorimeters to enhance the sensitivity to low-energy phenomena.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Large-Scale Description of Interacting One-Dimensional Bose Gases: Generalized Hydrodynamics Supersedes Conventional Hydrodynamics

The theory of generalized hydrodynamics (GHD) was recently developed as a new tool for the study of inhomogeneous time evolution in many-body interacting systems with infinitely many conserved charges. In this Letter, we show that it supersedes the widely used conventional hydrodynamics (CHD) of one-dimensional Bose gases. We illustrate this by studying “nonlinear sound waves” emanating from initial density accumulations in the Lieb-Liniger model. Here, we show that, at zero temperature and in the absence of shocks, GHD reduces to CHD, thus for the first time justifying its use from purely hydrodynamic principles. We show that sharp profiles, which appear in finite times in CHD, immediately dissolve into a higher hierarchy of reductions of GHD, with no sustained shock. CHD thereon fails to capture the correct hydrodynamics. We establish the correct hydrodynamic equations, which are finite-dimensional reductions of GHD characterized by multiple, disjoint Fermi seas. We further verify that at nonzero temperature, CHD fails at all nonzero times. Finally, we numerically confirm the emergence of hydrodynamics at zero temperature by comparing its predictions with a full quantum simulation performed using the NRG-TSA-abacus algorithm. The analysis is performed in the full interaction range, and is not restricted to either weak- or strong-repulsion regimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Increased Quasi Stationarity and Persistence of Winter Ural Blocking and Eurasian Extreme Cold Events in Response to Arctic Warming. Part I: Insights from Observational Analyses

Abstract Part I of this study examines the relationship among winter cold anomalies over Eurasia, Ural blocking (UB), and the background conditions associated with Arctic warming over the Barents and Kara Seas (BKS) using reanalysis data. It is found that the intensity, persistence, and occurrence region of UB-related Eurasian cold anomalies depend strongly on the strength and vertical shear (VS) of the mean westerly wind (MWW) over mid–high-latitude Eurasia related to BKS warming. Observational analysis reveals that during 1951–2015 UB days are 64% (54%) more frequent during weak MWW (VS) winters, with 26.9 (28.4) days per winter, than during strong MWW (VS) winters. During weak MWW or VS winters, as frequently observed during 2000–15, persistent and large UB-related warming is seen over the BKS together with large and widespread midlatitude Eurasian cold anomalies resulting from increased quasi stationarity and persistence of the UB. By contrast, when the MWW or VS is strong as frequently observed during 1979–99, the cold anomaly is less intense and persistent and confined to a narrow region of Europe because of a rapid westward movement of the strong UB. For this case, the BKS warming is relatively weak and less persistent. The midlatitude cold anomalies are maintained primarily by reduced downward infrared radiation (IR), while the surface heat fluxes, IR, and advection all contribute to the BKS warming. Thus, the large BKS warming since 2000 weakens the meridional temperature gradient, MWW, and VS, which increases quasi stationarity and persistence of the UB (rather than its amplitude) and then leads to more widespread Eurasian cold events and further enhances the BKS warming.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Abstract for CRADA between Solar Turbines Incorporated and NETL

The National Energy Technology Laboratory is developing the Raman Gas Analyzer (RGA) to be a fast, non-destructive instrument for on-line measurement of gas composition. The RGA has been demonstrated to have an extremely fast response (<1 second) multi-gas analysis capability. All but the noble gases are Raman active, but Raman interaction is weak with gas phase substances. The RGA uses a reflectively lined capillary as the optical cell in a patented configuration, providing both a small sample volume for fast gas exchange, and a much greater Raman signal collection than traditional instrument configurations. This allows very fast measurement of fuel gases (hydrogen, methane, ethane, propane) as well as other common industrial gases (including CO, CO2, N2, O2, H2O). The RGA provides a new enabling technology for faster, smarter process control based on the chemical composition of the gases in the process, such as improving fuel flexibility and efficiency for power generation systems. NETL has constructed a field prototype of the RGA to test the instrument performance in various applications in fossil energy. The objective of this CRADA is to field test the Raman Gas Analyzer in a commercial or near-commercial gas turbine application, to advance its Technology Readiness Level and support technology transfer to the commercial marketplace.

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

Engineering Spin-Orbit Interaction in Silicon

There has been much interest in leveraging the topological order of materials for quantum information processing. Among the various solid-state systems, one-dimensional topological superconductors made out of strongly spin-orbit-coupled nanowires have been shown to be the most promising material platform. In this project, we investigated the feasibility of turning silicon, which is a non-topological semiconductor and has weak spin-orbit coupling, into a one-dimensional topological superconductor. Our theoretical analysis showed that it is indeed possible to create a sizable effective spin-orbit gap in the energy spectrum of a ballistic one-dimensional electron channel in silicon with the help of nano-magnet arrays. Experimentally, we developed magnetic materials needed for fabricating such nano-magnets, characterized the magnetic behavior at low temperatures, and successfully demonstrated the required magnetization configuration for opening the spin-orbit gap. Our results pave the way toward a practical topological quantum computing platform using silicon, one of the most technologically mature electronic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Carbon Capture Multidisciplinary Simulation CenterTrilab Support Team Fall Meeting 2018 Report

The TST continues to be very impressed with the quality of work presented and the rapid progress made by the CCMSC on a highly complex multiphysics problem domain. The Center is gathering increasing expertise and experience in multiple areas likely to be of broad interest to DOE and the greater HPC community, particularly in the areas of programming models and DSLs, I/O, V&V/UQ, and visualization/data analytics. This year in particular saw very impressive results in their task graph algorithms, strong and weak scaling of their overall code, and sophistication of their physics models and V/UQ analysis and approach. The team was particularly impressed with the depth of engagement and quality of discussion at the V/UQ deep dive. There are very few organizations outside of NNSA doing multiphysics simulation at this level of accuracy, efficiency, scale and sophistication and DOE would be well-advised to actively work to maintain a close collaborative relationship with this team after the completion of the PSAAP II program if at all possible.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2016

Denser sampling of the Rosette Nebula with Faraday rotation measurements: Improved estimates of magnetic fields in H ii regions

We report Faraday rotation measurements of 11 extragalactic radio sources with lines of sight through the Rosette Nebula, a prominent H ii region associated with the star cluster NGC 2244. The goal of these measurements is to better determine the strength and structure of the magnetic field in the nebula. We calculate the rotation measure (RM) through two methods, a least-squares fit to χ(λ{sup 2}) and Rotation Measure Synthesis. In conjunction with our results from Savage et al., we find an excess RM due to the shell of the nebula of +40 to +1200 rad m{sup −2} above a background RM of +147 rad m{sup −2}. We discuss two forms of a simple shell model intended to reproduce the magnitude of the observed RM as a function of distance from the center of the Rosette Nebula. The models represent different physical situations for the magnetic field within the shell of the nebula. The first assumes that there is an increase in the magnetic field strength and plasma density at the outer radius of the H ii region, such as would be produced by a strong magnetohydrodynamic shock wave. The second model assumes that any increase in the RM is due solely to an increase in the density, and the Galactic magnetic field is unaffected in the shell. We employ a Bayesian analysis to compare the two forms of the model. The results of this analysis were inconclusive, although the model without amplification of the interstellar magnetic field is weakly favored.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

The coupled GENRAY‐CQL3D code has been used to do systematic ray‐tracing and Fokker‐Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full‐wave code TORLH has been used for the simulation of the LH physics in the EAST, including full‐wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi‐linear electron Landau damping cases. These simulations represent an important addition to the validation studies of the GENRAY‐CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Pressure signatures for a .00053 scale model of the Saturn 5-Apollo launch vehicle with simulated exhaust plumes

Wind tunnel pressure signatures are presented for 10 Mach numbers over a range from 3.01 to 7.29 for a .00053-scale model of the Saturn 5 Apollo launch vehicle complete with escape tower and solid body simulated exhaust plumes for each Mach number. The effect of simulated plume length on the wind tunnel pressure signature was investigated at Mach 4.01. An analysis of the error incurred by extrapolating pressure signatures having strong shock waves by weak shock procedures is presented.

Hicks, R. M.↗
NASA NTRS1974

OAO-2 observations of the helium spectrum variable a Centauri

Ultraviolet photometry and spectrometer data are presented for a Cen, which exhibits large variations in the strength of its He I lines. The photometry indicates that the star becomes brighter at the helium-weak phase by 0.05 mag throughout the ultraviolet and visual region. A model atmosphere analysis indicates that the photometric variations are not due to flux redistribution from back-warming effects, but can be interpreted as due to the rotation of a distorted stellar disk in the shape of a prolate spheroid.

Molnar, M. R.↗