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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

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

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Annihilation-gamma-based diagnostic techniques for magnetically confined electron–positron pair plasma

Efforts are underway to magnetically confine electron–positron pair plasmas to study their unique behaviour, which is characterized by significant changes in plasma time and length scales, supported waves and unstable modes. However, use of conventional plasma diagnostics presents challenges with these low-density and annihilating matter–antimatter plasmas. To address this problem, we propose to develop techniques based on the distinct emission provided by annihilation. This emission exhibits two spatial correlations: the distance attenuation of isotropic sources and the back-to-back propagation of momentum-preserving 2 $\gamma$ annihilation. We present the results of our analysis of the $\gamma$ emission rate and the spatial profile of the annihilation in a magnetized pair plasma from direct pair collisions, from the formation and decay of positronium as well as from transport processes. In order to demonstrate the effectiveness of annihilation-based techniques, we tested them on annular $\gamma$ emission profiles produced by a $\beta ^+$ radioisotope on a rotating turntable. Direct and positronium-mediated annihilation result in overlapping volumetric $\gamma$ sources, and the 2 $\gamma$ emission from these volumetric sources can be tomographically reconstructed from coincident counts in multiple detectors. Transport processes result in localized annihilation where field lines intersect walls, limiters or internal magnets. These localized sources can be identified by the fractional $\gamma$ counts on spatially distributed detectors.

Physics↗
DOE OSTI2023

Quantum networks with neutral atom processing nodes

Abstract Quantum networks providing shared entanglement over a mesh of quantum nodes will revolutionize the field of quantum information science by offering novel applications in quantum computation, enhanced precision in networks of sensors and clocks, and efficient quantum communication over large distances. Recent experimental progress with individual neutral atoms demonstrates a high potential for implementing the crucial components of such networks. We highlight latest developments and near-term prospects on how arrays of individually controlled neutral atoms are suited for both efficient remote entanglement generation and large-scale quantum information processing, thereby providing the necessary features for sharing high-fidelity and error-corrected multi-qubit entangled states between the nodes. We describe both the functionality requirements and several examples for advanced, large-scale quantum networks composed of neutral atom processing nodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Isospin dependence of Nucleon-Nucleon Short-range Correlations in Inclusive Scattering with Tritium and Helium-3

The nucleon-nucleon (NN) potential has a strong repulsive core. When a two-nucleon (sub)system falls into this range, they will interact strongly at short distance, and move away from each other with momenta above the Fermi level. This is called the NN Short range Correlations (SRCs). Previous experiments reported a neutron-proton pair (isos inglet) dominance in high-momentum nucleons. In inclusive electron scattering, this np dominance will cause a scaling behavior of cross sections at 1.4 < xbj = Q2/2m? < 2 where the high-momentum nucleons dominate. At Je?erson Lab Hall A we checked this hypothesis with electron Quasi-elastic (QE) scattering on A=3 nuclei systems. Our unique gas cell design made electron-tritium scattering possible for the ?rst time in a decade. The 2H, 3H, and 3He inclusive cross sections at 1 < xbj < 3 were measured in two experiments (E12-11-112 and E12-14-011) with a wide Q2 range (0.4 < Q2 < 3 GeV2). This thesis dis cusses the physics goals, experiment setup, and data analysis of the E12-11-112 experiment. Ratios of 3H/2H, 3He/2H and 3H/3He as well as absolute cross sections are presented at 0.4 < Q2 < 1.8 GeV2. NN SRC plateaus are observed in the cross section ratios at high Q2. The 3H/3He ratio of 0.84±0.01 at NN SRC dominant kinematics indicates a np to pp SRC pair ratio of 2.2±0.2 in A=3 nuclei. That implies a preference in T = 0 isospin singlet con?guration. No plateaus are observed at xbj > 2.

Li, Shujie↗
NASA NTRS1978

A wind-tunnel study of the applicability of far-field sonic-boom theory to the space shuttle orbiter

Sonic boom characteristics of a 0.0004-scale model of the space shuttle orbiter were studied. Pressure signatures were measured at Mach numbers of 2.8 and 4.14 and at angles of attack of 0.3 deg, 19.0 deg, and 41.0 deg. To allow for observation of signature development and to provide data for extrapolation to larger distances, measurements were made at distances of from 8 to 32 body lengths. Relatively simple purely theoretical prediction methods provided reasonably accurate estimates of bow-shock overpressure and signature impulse.

Carlson, H. W.↗
NASA NTRS1983

Measurements of the stability of energetic electron beams in the ionosphere

An electron gun carried in the main payload of a rocket launched on December 3, 1979 into a bright, east-west oriented auroral arc produced a pulsed electron beam in a programed format. Charged particle observations from the flight are used to define the spatial distribution of perturbed volume surrounding the accelerator during gun firing, determining that perturbation radial dimensions scale with the primary electron beam gyroradius and current and are dependent on beam injection angle. The intense flux of low energy electrons observed on field lines near the rocket are shown to be accelerated ambients, while particles at or near the beam energy and at large radial distances are presumably beam primaries. Results from this flight are compared with those from large vacuum tank simulations, and it is concluded that certain features of the data are consistent with the beam-plasma instability observed in the laboratory.

Duprat, G. R. J.↗
NASA NTRS1986

Overview of the NASA SETI Program

The NASA Search of Extraterrestrial Intelligence (SETI) program plan is to scan the microwave window from 1 to 10 GHz with existing radio telescopes and sophisticated signal processing equipment looking for narrow band features that might represent artificial signals. A microwave spectrometer was built and is being field tested. A pattern recognition computer to search for drifting continuous wave signals and pulse trains in the output spectra is being designed. Equipment to characterize the radio frequency interference environment was also built. The plan is to complete the hardware and software by FY-88. Then, with increased funding, this equipment will be replicated in Very Large Scale Integration form. Observations, both a complete sky survey and a search fo nearby solar type stars, will begin in about 1990. The hypothesis that very powerful signals exist or that signals are being beamed at us will be tested. To detect the kinds of signals radiated at distances of 100 light years will require a collecting area kilometers in diameter.

Oliver, B. M.↗
NASA NTRS1988

Viscous shock-layer solutions with nonequilibrium chemistry for hypersonic flows past slender bodies

Laminar nonequilibrium heat transfer to slender vehicles is discussed, with heating-rate results presented as a ratio of the noncatalytic to the corresponding fully catalytic value to illustrate the maximum potential for a heating reduction in dissociated nonequilibrium flow at a given flight condition. Larger blunted cone half-angles are shown to produce the most significant nonequilibrium effects at distances beyond 100 nose radii, except in the fore-cone region. Increasing nose bluntness is found to produce large reductions in the ratio for the smaller cone angles at relatively large downstream surface lengths. It is noted that the nose radius and freestream density are not independent scaling parameters in nonequilibrium flow.

Zoby, E. V.↗
NASA NTRS1992

The evolution of line-tied coronal arcades including a converging footpoint motion

It has been demonstrated in the past that single, 2D coronal arcades are very unlikely driven unstable by a simple shear of the photospheric footpoints of the magnetic field lines. By means of 2D, time-dependent MHD simulations, evidence is presented that a resistive instability can result if in addition to the footpoint shear a slow motion of the footpoints toward the photospheric neutral line is included. The photospheric footpoint velocity in this model is nonsingular and the shear dominates everywhere. Starting from a planar potential field geometry for the arcade, it is found that after some time a current sheet is formed which is unstable with respect to the tearing instability. The time of its onset scales with the logarithm of the magnetic diffusivity assumed in the calculation. In its nonlinear phase, a quasi-stationary situation arises in the vicinity of the x-line with an almost constant reconnection rate. The height of the x-line above the photosphere and the distance of the separatrix footpoints remain almost constant in this phase, while the helical flux tube, formed above the neutral line, continuously grows in size.

Inhester, B.↗
NASA NTRS1933

The Effect of Split Trailing-edge Wing Flaps on the Aerodynamic Characteristics of a Parasol Monoplane

This paper presents the results of tests conducted in the N.A.C.A. full-scale wind tunnel on a Fairchild F-22 airplane equipped with a special wing having split trailing-edge flaps. The flaps extended over the outer 90 percent of the wing span, and were of the fixed-hinge type having a width equal to 20 percent of the wing chord. The results show that with a flap setting of 59 degrees the maximum lift of the wing was increased 42 percent, and that the flaps increased the range of available gliding angles from 2.7 degrees to 7.0 degrees. Deflection of the split flaps did not increase the stalling angle or seriously affect the longitudinal balance of the airplane. With flaps down the landing speed of the airplane is decreased, but the calculated climb and level-flight performance is inferior to that with the normal wing. Calculations indicate that the take-off distance required to clear an obstacle 100 feet high is not affected by flap settings from 0 degrees to 20 degrees but is greatly increased by larger flap angles.

TAKE-OFF & LANDING - EFFECT OF WING FLAPS↗
NASA NTRS1993

Geoid-to-topography ratios on Venus: A global perspective

Recently available spherical harmonic solutions for the geoid and topography of Venus are sufficiently high resolution that they can be used to address questions concerning the relationship between geoid and topography on a regional scale. We have approached this question by mapping the geoid-to-topography ratio (GTR) on a systematic global basis. For a given point on the surface, we consider the geoid and elevation values at all points on a gridded representation of those fields located within a specified distance of the reference point. From the set of paired values, we determine the correlation coefficient and the best-fitting straight line. The latter is the GTR at that position, and the former is a measure of the significance of the derived ratio. This procedure is then repeated for all points on the global grid, yielding maps of the GTR and the correlation coefficient. Unlike previous studies of the GRT on Venus, this apprach permits us to make an objective and systematic search for regions with anomalous GTR's as well as areas that do not demonstrate any strong correlation between geoid and topography. These maps can be updated regularly as new harmonic models of the Venus geoid are produced from new Magellan tracking data. This procedure permits the development of a global perspective on the relationship between GTR and venusian surface tectonics.

Simons, Mark↗
NASA NTRS1999

Design of a Novel Gaseous Hydrogen-Oxygen Rocket Injector Element

NASA and Aerojet are developing a Rocket-Based Combined Cycle (RBCC) engine under the Advanced Reusable Technology program. The rocket application requires that the combustion process be stable, complete, and take place in as short a distance as possible without compromising the structural integrity of the injector itself. A novel gaseous hydrogen-oxygen rocket injector element design was arrived at through an iterative design process making extensive use of CFD simulations, which resulted in a design that is meeting design goals. Sub-scale versions of the injector have been built and tested in a unique test-rig and in a sub-scale RBCC engine. The Aerojet RBCC concept integrates small rocket thrusters into the rearfacing base area of struts placed in the flowpath of a scramjet (Supersonic Combusting Ramjet) engine. In one mode of operation, at vehicle takeoff, the rockets provide the primary thrust with additional thrust coming from an ejector effect as air is drawn into the engine inlet, entrained, and accelerated by the rocket exhaust.

Glenn, Dennis E.↗
NASA NTRS2003

Production, Outflow Velocity, and Radial Distribution of H2O and OH in the Coma of Comet C/1995 O1 [Hale-Bopp] from Wide Field Imaging of OH

Observations of OH are a useful proxy of the water production rate (Q(sub H2O)) and outflow velocity (V(sub out)) in comets. From wide field images taken on 03/28/1997 and 04/08/1997 that capture the entire scale length of the OH coma of comet C/1995 O1 (Hale-Bopp), we obtain Q(sub H2O) from the model-independent method of aperture summation. With an adaptive ring summation algorithm, we extract the radial brightness distribution of OH 0-0 band emission out to cometocentric distances of up to 10(exp 6) km, both as azimuthal averages and in quadrants covering different position angles relative to the comet-Sun line. These profiles are fit using both fixed and variable velocity 2-component spherical expansion models to estimate V(sub OH) with increasing distance from the nucleus. The OH coma of Hale-Bopp was more spatially extended than previous comets, and this extension is best matched by a variable acceleration of H2O and OH that acted across the entire coma, but was strongest within 1-2 x 10(exp 4) km from the nucleus. Our models indicate that V(sub OH) at the edge of our detectable field of view (10(exp 6) km) was approx. 2-3 times greater in Hale-Bopp than for a 1P/Halley-class comet at 1 AU, which is consistent with the results of more sophisticated gas-kinetic models, extrapolation from previous observations of OH in comets with Q(sub H2O) greater than 10(exp 29)/s , and direct radio measurements of the outer coma Hale-Bopp OH velocity. The most probable source of this acceleration is thermalization of the excess energy of dissociation of H2O and OH over an extended collisional coma. When the coma is broken down by quadrants in position angle, we find an azimuthal asymmetry in the radial distribution that is characterized by an increase in the spatial extent of OH in the region between the orbit-trailing and anti-sunward directions. Model fits specific to this area and comparison with radio OH measurements suggest greater acceleration here, with V(sub OH) approx. 1.5 times greater at a 10(exp 6) km cometocentric distance than elsewhere in the coma. We discuss several mechanisms that may have acted within the coma to produce the observed effect.

Harris, Walter M.↗
NASA NTRS2005

Multi-Center Traffic Management Advisor Operational Field Test Results

The Multi-Center Traffic Management Advisor (McTMA) is a research prototype system which seeks to bring time-based metering into the mainstream of air traffic control (ATC) operations. Time-based metering is an efficient alternative to traditional air traffic management techniques such as distance-based spacing (miles-in-trail spacing) and managed arrival reservoirs (airborne holding). While time-based metering has demonstrated significant benefit in terms of arrival throughput and arrival delay, its use to date has been limited to arrival operations at just nine airports nationally. Wide-scale adoption of time-based metering has been hampered, in part, by the limited scalability of metering automation. In order to realize the full spectrum of efficiency benefits possible with time-based metering, a much more modular, scalable time-based metering capability is required. With its distributed metering architecture, multi-center TMA offers such a capability.

Farley, Todd↗
NASA NTRS2011

The Impacts of an Observationally-Based Cloud Fraction and Condensate Overlap Parameterization on a GCM's Cloud Radiative Effect

It has been shown that the details of how cloud fraction overlap is treated in GCMs has substantial impact on shortwave and longwave fluxes. Because cloud condensate is also horizontally heterogeneous at GCM grid scales, another aspect of cloud overlap should in principle also be assessed, namely the vertical overlap of hydrometeor distributions. This type of overlap is usually examined in terms of rank correlations, i.e., linear correlations between hydrometeor amount ranks of the overlapping parts of cloud layers at specific separation distances. The cloud fraction overlap parameter and the rank correlation of hydrometeor amounts can be both expressed as inverse exponential functions of separation distance characterized by their respective decorrelation lengths (e-folding distances). Larger decorrelation lengths mean that hydrometeor fractions and probability distribution functions have high levels of vertical alignment. An analysis of CloudSat and CALIPSO data reveals that the two aspects of cloud overlap are related and their respective decorrelation lengths have a distinct dependence on latitude that can be parameterized and included in a GCM. In our presentation we will contrast the Cloud Radiative Effect (CRE) of the GEOS-5 atmospheric GCM (AGCM) when the observationally-based parameterization of decorrelation lengths is used to represent overlap versus the simpler cases of maximum-random overlap and globally constant decorrelation lengths. The effects of specific overlap representations will be examined for both diagnostic and interactive radiation runs in GEOS-5 and comparisons will be made with observed CREs from CERES and CloudSat (2B-FLXHR product). Since the radiative effects of overlap depend on the cloud property distributions of the AGCM, the availability of two different cloud schemes in GEOS-5 will give us the opportunity to assess a wide range of potential cloud overlap consequences on the model's climate.

Oreopoulos, Lazaros↗
NASA NTRS2020

The Next Generation X-Ray Galaxy Survey with eROSITA

eROSITA, launched on 13 July 2019, will be completing the first all-sky survey in the soft and medium X-ray band in nearly three decades. This 4-year survey, finishing in late 2023, will present a rich legacy for the entire astrophysics community and complement upcoming multi-wavelength surveys (with, e.g. the Large Synoptic Survey Telescope and the Dark Energy Survey). Besides the major scientific aim to study active galactic nuclei (AGN) and galaxy clusters, eROSITA will contribute significantly to X-ray studies of normal (i.e. not AGN) galaxies. Starting from multi-wavelength catalogues, we measure star formation rates and stellar masses for 60 212 galaxies constrained to distances of 50–200 Mpc. We chose this distance range to focus on the relatively unexplored volume outside the local Universe, where galaxies will be largely spatially unresolved and probe a range of X-ray luminosities that overlap with the low luminosity and/or highly obscured AGN population. We use the most recent X-ray scaling relations as well as the on-orbit eROSITA instrument performance to predict the X-ray emission from XRBs and diffuse hot gas and to perform both an analytic prediction and an end-to-end simulation using the mission simulation software, SIXTE. We consider potential contributions from hidden AGN and comment on the impact of normal galaxies on the measurement of the faint end of the AGN luminosity function. We predict that the eROSITA 4-year survey, will detect ≳15 000 galaxies (3σ significance) at 50–200 Mpc, which is ~ 100× more normal galaxies than detected in any X-ray survey to date.

Surveys↗