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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Time-Dependent Photoionization Modeling of Warm Absorbers: High-Resolution Spectra and Response to Flaring Light Curves

Time-dependent photoionization modeling of warm absorber (WA) outflows in active galactic nuclei can play an important role in understanding the interaction between WAs and the central black hole. The WA may be out of the equilibrium state because of the variable nature of the central continuum. In this paper, with the help of time dependent photoionization modeling, we study how the WA gas properties change with time and how it reacts to changing radiation fields. Incorporating a flaring incident light curve, we investigate the behavior of WAs using a photoionization code that simultaneously and consistently solves the time-dependent equations of level population, heating and cooling, and radiative transfer. We simulate the physical processes in the gas clouds, such as ionization, recombination, heating, cooling, and the transfer of ionizing radiation through the cloud and present high-resolution time-resolved absorption spectra. We demonstrate that time-dependent radiative transfer is important and the calculations that omit this effect quantitatively and systematically underestimate the absorption. Time-dependent photoionization models provide crucial insights into the characteristics of WAs and can be used to constrain their density and spatial distribution.

Dev R. Sadaula↗
DOE OSTI2021

Domain knowledge-informed, process-mapping AI graph for designing Fe-based alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Continuous improvement in efficiency of a power plant relies on designing materials for use at increasingly higher temperature and/or pressure, for 100,000s hours of operation. Due to complexity, non-linearity and high-dimensionality of the problem, traditional Machine Learning (ML) approaches require unreasonably large datasets for the data-driven model development. Science-based material and process engineering complements hard data with, sometimes soft and intuitive, empirical domain knowledge. Artificial Intelligence (AI) was used in this study to incorporate such knowledge into computational graph architecture (process-mimicking artificial neuron design, causal layer and graph structures, ensemble modeling of latent states) and learning procedures (variable transformation, fuzzy physics pre-training and freezing of deep layers, virtual microstructure representation, and adversarial multi-objective optimization). The first alloys design pathways suggested by the AI tool (pyroMind) passed a preliminary engineering review on soundness and transparency.</span>

Romanov, Vyacheslav↗
NASA NTRS1980

Reverse thrust performance of the QCSEE variable pitch turbofan engine

Results of steady state reverse and forward to reverse thrust transient performance tests are presented. The original quiet, clean, short haul, experimental engine four segment variable fan nozzle was retested in reverse and compared with a continuous, 30 deg half angle conical exlet. Data indicated that the significantly more stable, higher pressure recovery flow with the fixed 30 deg exlet resulted in lower engine vibrations, lower fan blade stress, and approximately a 20 percent improvement in reverse thrust. Objective reverse thrust of 35 percent of takeoff thrust was reached. Thrust response of less than 1.5 sec was achieved for the approach and the takeoff to reverse thrust transients.

Samanich, N. E.↗
DOE OSTI2018

Effects of a Simple Convective Organization Scheme in a Two‐Plume GCM

Abstract A set of experiments is described with the Community Atmosphere Model (CAM5) using a two‐plume convection scheme. To represent the differences of organized convection from General Circulation Model (GCM) assumptions of isolated plumes in uniform environments, a dimensionless prognostic “organization” tracer Ω is invoked to lend the second plume a buoyancy advantage relative to the first, as described in Mapes and Neale (2016). When low‐entrainment plumes are unconditionally available (Ω = 1 everywhere), deep convection occurs too easily, with consequences including premature (upstream) rainfall in inflows to the deep tropics, excessive convective versus large‐scale rainfall, poor relationships to the vapor field, stable bias in the mean state, weak and poor tropical variability, and midday peak in diurnal rainfall over land. Some of these are shown to also be characteristic of CAM4 with its separated deep and shallow convection schemes. When low‐entrainment plumes are forbidden by setting Ω = 0 everywhere, some opposite problems can be discerned. In between those extreme cases, an interactive Ω driven by the evaporation of precipitation acts as a local positive feedback loop, concentrating deep convection: In areas of little recent rain, only highly entraining plumes can occur, unfavorable for rain production. This tunable mechanism steadily increases precipitation variance in both space and time, as illustrated here with maps, time‐longitude series, and spectra, while avoiding some mean state biases as illustrated with process‐oriented diagnostics such as conserved variable profiles and vapor‐binned precipitation curves.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Rapid X-ray spectral variability in NGC 3227

We present preliminary results of an ASCA observation of the Seyfert 1 galaxy, NGC 3227. The source exhibits rapid X-ray amplitude and spectral variability, the flux below 2 keV varying by a factor of approximately 3 in approximately 10,000 s while the flux in the 2-10 keV band varies by a factor of approximately 2 in the same interval. The spectrum below approximately 1 keV shows complex structure compared to a simple power-law model. We argue that the simplest interpretation of the spectrum is in terms of a power-law continuum modified by absorption in a photoionized medium. Simple, static, ionized absorber models yield an ionization parameter of approximately 0.05 and column density approximately 3.6 x 10(exp 21)/sq cm. However, the data strongly indicate that the situation is much more complex than this. If the spectral variability is caused by a changing ionization state of the absorber, then both the ionization state and column density are required to decrease as the intrinsic source luminosity increases. This does not have a simple physical interpretation. On the other hand, the data are also consistent with the spectral variability being due to changes in the intrinsic power-law index with little change in the ionization state of the absorber. This case could correspond to an absorber which is always in some average ionization state and the continuum variability is too fast for the absorber to deviate significantly from that, or the absorber could be in the form of an X-ray-heated wind.

Ptak, A.↗
DOE OSTI2017

Properties of amorphous carbon thin films grown by ion beam sputtering

The electrical performance of amorphous carbon thin films obtained by the ion beam sputtering of a carbon target in argon has been investigated. It has been shown by the Raman spectroscopy method that these films have a graphite-like structure. It has also been found by conductivity and thermopower studies that the hopping mechanism of conductivity with a variable length of hops over localized states near the Fermi level changes to the mechanism of hopping over the nearest neighbors as the temperature rises from 77 to 190 K. Near room temperature, electrotransport is provided by variable-length hops over localized states at the tail of the valence band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantifying contributions of natural variability and anthropogenic forcings on increased fire weather risk over the western United States

Previous studies have identified a recent increase in wildfire activity in the western United States (WUS). However, the extent to which this trend is due to weather pattern changes dominated by natural variability versus anthropogenic warming has been unclear. Using an ensemble constructed flow analogue approach, we have employed observations to estimate vapor pressure deficit (VPD), the leading meteorological variable that controls wildfires, associated with different atmospheric circulation patterns. Our results show that for the period 1979 to 2020, variation in the atmospheric circulation explains, on average, only 32% of the observed VPD trend of 0.48 ± 0.25 hPa/decade (95% CI) over the WUS during the warm season (May to September). The remaining 68% of the upward VPD trend is likely due to anthropogenic warming. The ensemble simulations of climate models participating in the sixth phase of the Coupled Model Intercomparison Project suggest that anthropogenic forcing explains an even larger fraction of the observed VPD trend (88%) for the same period and region. These models and observational estimates likely provide a lower and an upper bound on the true impact of anthropogenic warming on the VPD trend over the WUS. During August 2020, when the August Complex “Gigafire” occurred in the WUS, anthropogenic warming likely explains 50% of the unprecedented high VPD anomalies.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Finite element structural redesign by large admissible perturbations

In structural redesign, two structural states are involved; the baseline (known) State S1 with unacceptable performance, and the objective (unknown) State S2 with given performance specifications. The difference between the two states in performance and design variables may be as high as 100 percent or more depending on the scale of the structure. A Perturbation Approach to Redesign (PAR) is presented to relate any two structural states S1 and S2 that are modeled by the same finite element model and represented by different values of the design variables. General perturbation equations are derived expressing implicitly the natural frequencies, dynamic modes, static deflections, static stresses, Euler buckling loads, and buckling modes of the objective S2 in terms of its performance specifications, and S1 data and Finite Element Analysis (FEA) results. Large Admissible Perturbation (LEAP) algorithms are implemented in code RESTRUCT to define the objective S2 incrementally without trial and error by postprocessing FEA results of S1 with no additional FEAs. Systematic numerical applications in redesign of a 10 element 48 degree of freedom (dof) beam, a 104 element 192 dof offshore tower, a 64 element 216 dof plate, and a 144 element 896 dof cylindrical shell show the accuracy, efficiency, and potential of PAR to find an objective state that may differ 100 percent from the baseline design.

Bernitsas, Michael M.↗
DOE OSTI2024

Neural network representations of multiphase Equations of State

Abstract Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general Equation of State model are adherence to the Laws of Thermodynamics, incorporation of phase transitions, and multiscale accuracy. Analytic models that adhere to all three are hard to develop and cumbersome to work with, often resulting in sacrificing one of these elements for the sake of efficiency. In this work, two deep-learning methods are proposed that provably satisfy the first and second conditions on a large-enough region of thermodynamic variable space. The first is based on learning the generating function (thermodynamic potential) while the second is based on structure-preserving, symplectic neural networks, respectively allowing modifications near or on phase transition regions. They can be used either “from scratch” to learn a full Equation of State, or in conjunction with a pre-existing consistent model, functioning as a modification that better adheres to experimental data. We formulate the theory and provide several computational examples to justify both approaches, highlighting their advantages and shortcomings.

Science & Technology - Other Topics↗
NASA NTRS1999

Quasi-Periodic Oscillations in Black Hole Candidates as an Indicator of Transition Between Low and High States

By comparing positions on a spectral color-color diagram from 10 black hole candidates (BHCS) observed with Ginga (1354-64, 1826-24, 1630-47, LMC X-1, LMC X-3, GS 2000+25, GS 2023+33, GS 1124-68, Cyg X-1, and GX 339-4) with the observed broadband noise (BBN) (0.001-64 Hz) and quasi-periodic oscillation (QPO) variability, we find that the "very high state" is spectrally intermediate to the soft/high state and hard/low state. We find a transition point in spectral hardness where the dependence of the BHC QPO centroid frequency (of GS 1124-68 and GX 339-4) on spectral hardness switches from a correlation to an anticorrelation; where the BBN variability switches from high state to low state; and where the spectral hardness of the QPO relative to that of the BBN variability is a maximum. This coincidence of changing behavior in both the QPO and the broadband variability leads us to hypothesize that the QPO is due to interaction between the physical components which dominate the behaviors of BHCs when they occupy the hard/low and soft/high states. We conclude that these QPOs should be observed from BHCs during transition between these two states. Comparison with QPO and BBN behavior observed during the 1996 transition of Cyg X-1 supports this hypothesis. We also report 1-3 Hz QPOs observed in GS 2000+25 and Cyg X-1 in the hard/low state, and we compare these to the QPOs observed in GS 1124-68 and GX 339-4.

Rutledge, Robert E.↗
DOE OSTI2026

Highly-destabilized ligand field excited states of iron carbene complexes and their relation to charge transfer state lifetimes

Lifetimes of photoexcited charge transfer (CT) states in transition metal chromophores are influenced by low-lying ligand field (LF) excited states, especially for 3d metal complexes. To manipulate interactions between LF and CT states, it is important to be able to control LF excited state energies using tunable synthetic variables. In this report, we use Fe 2p3d L 3 -edge resonant inelastic X-ray scattering (RIXS) to measure LF excited state energies of three homoleptic iron chromophores coordinated by strong-field N-heterocyclic carbenes (NHCs). We investigate the effect of oxidation state and ligand scaffold on LF energies and covalency parameters. A cyclometalated bis(NHC) ligand affords both high LF excited state energies (and thus high 10 Dq) as well as high metal–ligand covalency compared to other iron complexes with very strong-field ligands. However, for the set of complexes investigated, we do not observe meaningful correlation between the LF excited state energies and the CT excited state lifetimes. These results illustrate that targeting long-lived CT excited states necessitates control of multiple molecular excited state properties, with destabilization of the LF excited state energies proving necessary, but insufficient, to control the CT excited state lifetime in Fe carbene complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

NICER Observations of the Black Hole Candidate MAXI J0637-430 during the 2019-2020 Outburst

We present detailed timing and spectral studies of the black hole candidate MAXI J0637–430 during its 2019–2020 outburst using observations with the Neutron Star Interior Composition Explorer (NICER)and the Neil Gehrels Swift Observatory. We find that the source evolves through the soft-intermediate, high-soft, hard-intermediate, and low-hard states during the outburst. No evidence of quasi-periodic oscillations is found in the power-density spectra of the source. Weak variability with fraction alarms amplitude<5 per cent is found in the softer spectral states. In the hard-intermediate and hard states, high variability with the fractional rms amplitude of>20 per cent is observed. The 0.7–10 keV spectra with NICER are studied with a combined disc-black-body and nth comp model along with the interstellar absorption. The temperature of the disc is estimated to be 0.6 keV in the rising phase and decreased slowly to 0.1 keV in the declining phase. The disc component was not detectable or absent during the low-hard state. From the state-transition luminosity and the inner edge of the accretion flow, we estimate the mass of the black hole to be in the range of 5–12 M, assuming the source distance of d<10 kpc.

Arghajit Jana↗
DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Measurement of charged-current quasi elastic-like and inclusive muon (anti-) neutrino interactions using NuMI beam the ICARUS detector

The ICARUS experiment, utilizing Liquid Argon Time Projection Chamber (LArTPC) technology, has been successfully taking physics data at Fermilab since June 2022. The experiment's primary objective is to function as the far detector of the Short Baseline Neutrino program (SBN), searching for hints of physics beyond three-flavour PMNS neutrino oscillations. ICARUS also offers other diverse physics capabilities, including searches beyond the standard model and measurements of cross-sections. In addition to being exposed to the Booster Neutrino (BNB) beamline of the SBN experiment, ICARUS sits 795 m downstream and 5.75 degrees off-axis from the NuMI beam line. Due to the off-axis angle between NuMI and ICARUS, coupled with contributions from both pion and kaon decays to neutrino fluxes, interactions of NuMI neutrinos within ICARUS can be detected over a range of several GeV in energy. Measurements of these interactions present unique opportunities to infer neutrino interaction cross sections on an argon nuclear target within an energy range that overlaps both the SBN oscillation search and a significant portion of the DUNE spectrum. This poster will summarize the current status of muon-neutrino and muon-antineutrino charged current inclusive cross section measurements in ICARUS using the FHC and RHC NuMI sample respectively. Such inclusive measurements provide robust benchmarks for the overall interaction rate and muon kinematics, with reduced dependence on hadronic final-state modeling. The measurement of the muon-antineutrino Argon charged current inclusive cross section is particularly exciting and highly relevant for DUNE, given the scarcity of antineutrino-Argon cross section measurements in the literature. In addition, this poster will highlight ICARUS's first measurement of muon-neutrino Argon charged current mesonless final states using both transverse kinematic imbalance (TKI) variables and muon-proton kinematic variables. These measurements provide sensitivity to nuclear effects, final-state interactions, and nucleon correlations in argon, offering important constraints for improving neutrino interaction modeling for upcoming DUNE.

Roy, Promita [Fermilab; Virginia Tech.]↗
NASA NTRS1981

Changes in the high state of AM Herculis - A simultaneous X-ray, optical, polarimetric, and spectroscopic study

Simultaneous UBVR photometry, circular polarimetry, and high resolution spectroscopy observations (during May, 1979), coordinated with a monitor proportional counter and a solid state spectrometer, are reported for the cataclysmic variable AM Her, when it was in its normal 'high' state, where the mean visual magnitude was 12.5 mag versus 15 mag for the infrequent 'low' state. The circular polarization was always negative and had the smallest peak to peak amplitude yet reported. The emission lines He II 4686, H-beta, N III 4634, N III 4640-4641, C III 4650-4651, and He I 4713 present at least two components identified with the broad and sharp components of Greenstein at al. (1977). The radial velocity curve of the broad component shows a 50% reduction of amplitude in comparison to their values, and a third very broad component in 4686 is identified. No correlation between the optical photometry and 1-10 keV X-ray intensity was found on flickering time scales. Results of the observations are discussed within the framework of models with accretion onto one or both magnetic poles of the white dwarf.

Crosa, L.↗
DOE OSTI2018

An Ensemble Covariance Framework for Quantifying Forced Climate Variability and Its Time of Emergence

Climate variability and its response to increasing greenhouse gases are important considerations for impacts and adaptation. Modeling studies commonly assess projected changes in variability in terms of changes in the variance of climate variables. Despite the distant and impactful covariations that climate variables can exhibit, the covariance response has received much less attention. Here, a novel ensemble framework is developed that facilitates a unified assessment of the response of the regional variances and covariances of a climate variable to imposed external forcings and their time of emergence from an unforced climate state. Illustrating the framework, the response of variability and covariability of land and ocean temperatures is assessed in the Community Earth System Model Large Ensemble under historical and RCP8.5 forcing. The results reveal that land temperature variance emerges from its preindustrial state in the 1950s and, by the end of the twenty-first century, grows to 1.5 times its preindustrial level. Demonstrating the importance of covariances for variability projections, the covariance between land and ocean temperature is considerably enhanced by 2100, reaching 1.4 times its preindustrial estimate. The framework is also applied to assess changes in monthly temperature variability associated with the Arctic region and the Northern Hemisphere midlatitudes. Consistent with previous studies and coinciding with sea ice loss, Arctic temperature variance decreases in most months, emerging from its preindustrial state in the late twentieth century. Overall, these results demonstrate the utility of the framework in enabling a comprehensive assessment of variability and its response to external climate forcings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Intrinsic Century-Scale Variability in Tropical Pacific Sea Surface Temperatures and Their Influence on Western US Hydroclimate

Hydroclimate variability of the southwest United States (SWUS) is influenced by the tropical Pacific Ocean, particularly through the teleconnection to El Nino/Southern Oscillation (ENSO), which is expected to be altered by climate change. Natural variability in this teleconnection has not been robustly quantified, complicating the detection of anthropogenic climate change. Here, we use a linear inverse model (LIM) to quantify natural variability in the ENSO-SWUS teleconnection. The LIM yields realistic teleconnection patterns with century-scale variability comparable to simulations from the Last Millennium Ensemble project and the Climate Model Intercomparison Project Phases 5 and 6. The variability quantified by the LIM illuminates two aspects of our understanding of ENSO and its impacts: the inherent statistics of the observable system can produce century-long periods with a wide range of correlations to SWUS hydroclimate, including nonsignificant correlations, and thus that detecting changes in ENSO-related hydroclimate variability is challenging in a changing climate.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗