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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Core-to-core X-ray emission spectra from Wannier based multiplet ligand field theory

Recent advances using Density Functional Theory (DFT) to augment Multiplet Ligand Field Theory (MLFT) have led to ab-initio calculations of many formerly empirical parameters. This development makes MLFT more predictive instead of interpretive, thus improving its value for studies of highly correlated 3 d , 4 d , and ƒ-electron systems. Synchrotron time is always at a premium, and tools that provide predictive capabilities have clear value when it comes to planning studies. Here, in this work, we develop a DFT + MLFT based approach for core-to-core Kα x-ray emission spectra (XES) and evaluate its performance for a range of transition metal systems. We find good agreement between theory and experiment, as well as the ability to capture key spectral trends related to spin and oxidation state. We also discuss limitations of the model in the context of the remaining free parameters and suggest directions forward.

Ab initio theoretical treatment↗
DOE OSTI2023

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Publishing Environmental Assessment and Management Science: Crossing the Hurdles

Benefits accrue to scientists, resource managers, companies, and policymakers when environmental scientists publish in peer-reviewed journals. However, environmental scientists and practitioners face challenges, including the sometimes low value placed on journal articles, institutional vested interests in outcomes, and the changing priorities of employers and project sponsors. Confidentiality agreements can also lead scientists to assume publication is not an option. Case studies may be viewed by potential authors as too routine for peer-reviewed journals. On the basis of 30 years of experience, we suggest that publishing hurdles can be overcome and that environmental scientists have a range of options. The topics of manuscripts can include not only results from case studies and perspectives based on them but also byproducts of assessments, including definitions, plans, monitoring methods and models, and decision frameworks. Environmental scientists have unique opportunities to move science forward with their practical knowledge if they can move across the institutional, logistical, data-related, and content-related hurdles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Decorrelation of participant and spectator angular momenta in heavy-ion collisions

High-energy heavy-ion collisions contain enormous angular momentum, |$\vec{𝐽}$|, which is 𝑂⁡(10 3 –10 6 ⁢ℏ) in the range of collision energy, $\sqrt{s_{NN}}$, spanned experimentally by the Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC). Here, a fraction of $\vec{𝐽}$ is transferred to the overlapping collision region, which is indispensable for measuring observables such as vorticity-driven hadron spin alignment with $\hat{𝐽}$. Experiments estimate the orientation of $\hat{𝐽}$ of the participant nucleons within the collision overlap region, $\hat{𝐽}$ part , by using that of the forward- and backward-going spectating nucleons $\hat{𝐽}$ spec . Using two models, we study the decorrelation between $\hat{𝐽}$ part and $\hat{𝐽}$ spec , driven both by angular-momentum conservation and event-by-event fluctuations, as well as by the decorrelation between the orientation of the elliptic overlap region and the $\hat{𝐽}$ part . $\sqrt{s_{NN}}$-dependent decorrelation is observed in both of these cases and is large enough to be an important corrective factor used when experimentally observing phenomena driven by $\vec{𝐽}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Workbooks for Cambium 2024 Data

These workbooks contain a subset of cost and emissions data from the 2024 Cambium datasets, with levelization calculations to assist users in translating Cambium’s year-over-year values to a representative value for a user-specified project timeline. These workbooks provide modeled data for 18 GEA regions covering the contiguous United States, projected forward through 2050. Mappings of these regions to ZIP codes and counties is given within this workbook in the corresponding tabs. For the full Cambium 2024 data sets, see the Cambium 2024 project on NREL's Scenario Viewer. For more details on input assumptions and methodology see the associated report: Cambium 2024 Scenario Descriptions and Documentation. Users are advised to review section 4 of the report, which discusses limitations and caveats of the data. This data is planned to be updated annually. Information on the latest versions can be found on the NREL energy analysis page on Cambium.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1974

A comparison of numerical solutions of the advective equation

Second- and third-order finite-difference methods recently applied to problems in high-speed fluid flow are applied to the model advection equation cast in conservative form. The differencing methods considered use forward time differencing with both centered and preferential space differences employed in the predictor-corrector sequences. The free parameter required for stability in the third-order method is adjusted to cause the solution to be either minimum dispersive or minimum dissipative in nature. Results indicate that the third-order method using minimum dispersion is the most accurate method tested. Computer time requirements are approximately twice those needed for second-order techniques.

Anderson, D.↗
NASA NTRS1976

Numerical evaluation of the jet noise source distribution from far-field cross correlations

This paper contains the development of techniques to determine the relationship between the unknown source correlation function to the correlation of scattered amplitudes in a jet. This study has application to the determination of forward motion effects. The technique has been developed and tested on a model jet of high subsonic flow. Numerical solution was obtained by solving the Fredholm integral equation of the first kind. Interpretation of the apparent source distribution and its application to flight testing are provided.

Maestrello, L.↗
NASA NTRS1980

Distortion-rotor interaction noise produced by a drooped inlet

The 'drooped' inlet used on most wing mounted engines produces a wall static pressure distortion at the fan face of about plus or minus 2%. The interaction of the fan rotor with this fixed distortion pattern produces blade passing frequency and harmonic tone levels in flight which contribute to forward radiated engine noise spectra. Data from a wind tunnel test, using both a drooped inlet and an inlet with no droop, show large changes in forward radiated noise levels over a limited fan speed range. An analytical model of this fan noise mechanism is developed and is used to account for the major features of the measured results.

Smith, E. B.↗
NASA NTRS1983

A preliminary investigation of the drag and ventilation characteristics of livestock haulers

A wind tunnel evaluation of the drag and ventilation characteristics of a conventional (unmodified) and five modified subscale model livestock haulers at 0 deg yaw angle has been made. The unmodified livestock hauler has a relatively high drag coefficient, and a low velocity recirculation region exists in the forward portion of the hauler. The use of a streamlined forebody and enclosed gap reduced the drag coefficient of one model by 42% and improved the rate at which contaminants can be flushed from the cargo compartment by a factor of 2.5. From the limited data obtained, any increase in the fraction of open area of the trailer sides was found to improve the trailer ventilation. The use of a ram air inlet can improve the ventilation within the hauler and remove the low velocity recirculation region at the expense of a modest increase in the truck's drag coefficient. A mathematical model for vehicles with ram air or NACA submerged inlets was developed and appears to adequately predict the ventilation characteristics of livestock haulers.

Hoffman, J. A.↗
NASA NTRS1985

Test results from a dynamic model dynaflex rotor

A one-fifth scale dynamic model of the Sikorsky Dynaflex rotor was tested in hover and in forward flight conditions in a wind tunnel. The Dynaflex rotor features an advanced composite structure which flexes to provide a constant speed universal joint action. Testing concentrated on confirming that the stability and dynamic response of the rotor were satisfactory. Lift conditions of up to .11 Ct/sigma and advance ratios as high as .46 were reached. Vibratory loads were compared to those of articulated rotors. The Dynaflex rotor concept appears to be a practical concept from the standpoint of dynamic response and stability.

Niebanck, C. F.↗
NASA NTRS1990

Relative merits of reactive and forward-look detection for wind-shear encounters during landing approach for various microburst escape strategies

The goal was to quantify the benefits of airborne forward-look windshear detection and to develop and test a candidate set of strategies for recovery from inadvertent microburst encounters during the landing approach, given the utilization of both reactive-only and forward-look windshear detection. Candidate strategies were developed and evaluated using a non-piloted simulation consisting of a simple point-mass performance model of a transport-category airplane flying through an analytical microburst model. The results indicate that the factor which most strongly effects a microburst recovery is the time at which the recovery is initiated. Forward-look alerts given 10 seconds prior to microburst entry permitted recoveries to be made with negligible altitude loss. The results also show that no single microburst scenario can be used to evaluate the relative merits of various recovery strategies. The type of alert used to initiate the recovery (reactive or forward-look) and the altitude of the microburst encounter had an effect on the type of recovery strategy that performed best. These factors may have serious implications for the design and certification of windshear systems.

Hinton, David A.↗
NASA NTRS1993

Experiments on the ground vortex formed by an impinging jet in cross flow

An inclined jet impinging on the ground creates a wall flow that spreads radially from the point of impingement. If a cross-flow is introduced, the upstream component of the wall flow will separate from the ground and create what has been termed the 'ground vortex.' The ground vortex has been shown to have a significant impact on aircraft aerodynamics and is one of the major contributors to hot gas ingestion. The paper discusses a recent study which included a generic wing-body configuration for assessing the impact of the ground vortex on configuration aerodynamics. Wind tunnel tests using fixed ground boards, moving ground belts, and moving model tests are discussed. The emphasis of the data is macroscopic, i.e. forward location of the vortex, effects of ground height, etc.

Blake, William B.↗
NASA NTRS1992

Automatic differentiation of advanced CFD codes for multidisciplinary design

Automated multidisciplinary design of aircraft and other flight vehicles requires the optimization of complex performance objectives with respect to a number of design parameters and constraints. The effect of these independent design variables on the system performance criteria can be quantified in terms of sensitivity derivatives which must be calculated and propagated by the individual discipline simulation codes. Typical advanced CFD analysis codes do not provide such derivatives as part of a flow solution; these derivatives are very expensive to obtain by divided (finite) differences from perturbed solutions. It is shown that sensitivity derivatives can be obtained accurately and efficiently using the ADIFOR source translator for automatic differentiation. In particular, it is demonstrated that the 3-D, thin-layer Navier-Stokes, multigrid flow solver called TLNS3D is amenable to automatic differentiation in the forward mode even with its implicit iterative solution algorithm and complex turbulence modeling. It is significant that by using computational differentiation, consistent discrete nongeometric sensitivity derivatives have been obtained from an aerodynamic 3-D CFD code in a relatively short time, e.g., O(man-week) not O(man-year).

Bischof, C.↗
NASA NTRS1993

New techniques for reversible compression of multispectral data

While spatial correlations are adequately exploited by standard lossless image compression techniques, little success has been attained in exploiting spectral correlations when dealing with multispectral image data. In this paper, we present some new lossless image compression techniques that capture spectral correlations as well as spatial correlation in a simple and elegant manner. The schemes are based on the notion of a prediction tree, which defines a non-causal prediction model for an image. We present a backward adaptive technique and a forward adaptive technique. We then give a computationally efficient way of approximating the backward adaptive technique. The approximation gives good results and is extremely easy to compute. Simulation results show that for high spectral resolution images, significant savings can be made by using spectral correlations in addition to spatial correlations. Furthermore, the increase in complexity incurred in order to make these gains is minimal.

Memon, N. D.↗
NASA NTRS1993

Three views of two giant streams: Aligned observations at 1 AU, 4.6 AU, and 5.9 AU

A close radial alignment of the Interplanetary Monitoring Platform (IMP) and Pioneers 10 and 11 spacecraft in 1974 allows a nearly unambiguous, empirical study of the radial evolution of the interaction regions of two contrasting weak and strong, giant streams. The study confirms the main aspects of the standard model of corotating interaction regions: an expanding and strengthening pair of forward-reverse shocks sandwich a stream interface. It adds the follwoing concepts: stream group speed--the speed at the stream interface tends to remain constant with distance; corotating stream complexes--interaction regions can include features like noncompressive density enhancements and streamer belts; secondary interfaces--a possible precursor to the reverse shock; and emerging stream interfaces--one emerged between 1 AU and 4.6 AU. The study uses the conservation specific entropy to correlate features between spacecraft.

Siscoe, George↗
NASA NTRS2002

Rotor Wake Vortex Definition: Initial Evaluation of 3-C PIV Results of the Hart-II Study

An initial evaluation is made of extensive three-component (3C) particle image velocimetry (PIV) measurements within the wake across a rotor disk plane. The model is a 40 percent scale BO-105 helicopter main rotor in forward flight simulation. This study is part of the HART II test program conducted in the German-Dutch Wind Tunnel (DNW). Included are wake vortex field measurements over the advancing and retreating sides of the rotor operating at a typical descent landing condition important for impulsive blade-vortex interaction (BVI) noise. Also included are advancing side results for rotor angle variations from climb to steep descent. Using detailed PIV vector maps of the vortex fields, methods of extracting key vortex parameters are examined and a new method was developed and evaluated. An objective processing method, involving a center-of-vorticity criterion and a vorticity 'disk' integration, was used to determine vortex core size, strength, core velocity distribution characteristics, and unsteadiness. These parameters are mapped over the rotor disk and offer unique physical insight for these parameters of importance for rotor noise and vibration prediction.

Burley, Casey L.↗
NASA NTRS1953

Flight Investigation of the Stability and Control Characteristics of a 0.13-Scale Model of the Convair XFY-1 Vertically Rising Airplane During Constant-Altitude Transitions, TED No. NACA DE 368

An investigation is being conducted to determine the dynamic stability and control characteristics of a 0.13-scale flying model of the Convair XFY-1 vertically rising airplane. This paper presents the results of flight tests to determine the stability and control characteristics of the model during constant-altitude slow transitions from hovering to normal unstalled forward flight. The tests indicated that the airplane can be flown through the transition range fairly easily although some difficulty will probably encountered in controlling the yawing motions at angles of attack between about 60 and 40. An increase in the size of the vertical tail will not materially improve the controllability of the yawing motions in this range of angle of attack but the use of a yaw damper will make the yawing motions easy to control throughout the entire transitional flight range. The tests also indicated that the airplane can probably be flown sideways satisfactorily at speeds up to approximately 33 knots (full scale) with the normal control system and up to approximately 37 knots (full scale) with both elevons and rudders rigged to move differentially for roll control. At sideways speeds above these values, the airplane will have a strong tendency to diverge uncontrollably in roll.

Lovell, Powell M., Jr.↗