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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution

Ensemble-average sampling of structures from ab initio molecular dynamics (AIMD) simulations can be used to predict theoretical extended X-ray absorption fine structure (EXAFS) signals that closely match experimental spectra. However, AIMD simulations are time-consuming and resource-intensive, particularly for solvated lanthanide ions, which often form multiple nonrigid geometries with high coordination numbers. Here, to accelerate the characterization of lanthanide structures in solution, we employed the Northwest Potential Energy Surface Search Engine (NWPEsSe), an adaptive-learning global optimization algorithm, to efficiently screen first-shell structures. As case studies, we examine two systems: Eu(NO 3 ) 3 dissolved in acetonitrile with a terpyridine ligand (terpyNO 2 ), and Nd(NO 3 ) 3 dissolved in acetonitrile. The theoretical spectra for structures identified by NWPEsSe were compared to both experimental and AIMD-derived EXAFS spectra. The NWPEsSe algorithm successfully identified the proper solvation structure for both Eu(NO 3 ) 3 (terpyNO 2 ) and Nd(NO 3 )(acetonitrile) 3 , with the calculated EXAFS signals closely matching the experimental spectra for the Eu-ligand complex and showing good similarity for the Nd salt; the better agreement with the ligand-containing structure is attributed to a less dynamic coordination environment due to the rigid ligand. The key advantage of the global optimization algorithm lies in its ability to sample the coordination environment across the potential energy surface and reduce the time required to identify structures from generally a month to within a week. Additionally, this approach is versatile and can be adapted to characterize main-group metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

The spatial distribution, kinematics, and dynamics of the galaxies in the region of Abell 2634 and 2666

A total of 663 galaxies with known redshifts in a 12 deg x 12 deg field centered on A2634, including 211 new measurements, are used to study in detail the structure of the region. In it we find six main galaxy concentrations: the nearby clusters A2634 and A2666, two groups in the vicinity of A2634, and two distant clusters at approximately 18,000 (A2622) and approximately 37,000 km/s seen in projection near the core of A2634. For A2634, the most richly sampled of those concentrations, we are able to apply strict cluster membership criteria. Two samples - one containing 200 galaxies within 2 deg from the cluster center and a second, magnitude-limited, of 118 galaxies within the central half degree - are used to examine the structure, kinematics, dynamics, and morphological segregation of the cluster. We show that early type galaxies appear to be a relaxed system, while the spiral population eschews the center of the cluster and exhibits both a multimodal velocity distribution and a much larger velocity dispersion that the ellipticals. We propose that the spiral galaxies of A2634 represent a dynamically young cluster population. For the galaxy component of A2634, we find no evidence of significant substructure in the central regions. We also conclude that the adoption of lenient membership criteria that ignore the dynamical complexity of A2634 are unlikely to be responsible for the conflicting results reported on the motion of this cluster with respect ot the CMB. The kinematical and dynamical analysis is extended to A2634's close companion, A2666, and the two distant background clusters.

Scodeggio, Marco↗
DOE OSTI2024

Atomic-Scale Visualization of Surface Segregation and Ordering of Pt in a Dilute Cu(Pt) Alloy under a Hydrogen Atmosphere

Surface segregation is a common phenomenon in alloys exposed to reactive atmospheres, yet the atomic mechanisms underlying surface structure and composition dynamics remain largely unexplored. Using a combination of environmental transmission electron microscopy observations and atomistic modeling, here we report the surface segregation process of Pt atoms in a dilute Pt(Cu) alloy and determine the distribution of Pt atoms at both atomically flat and stepped surfaces of the Pt(Cu) alloy at elevated temperatures and in a hydrogen gas atmosphere. Through directly probing Pt segregation, we find that Pt atoms segregated on the (100) surface exhibit a p(2 × 2) ordering, with ~25% Pt occupancy. In contrast, on the stepped (410) surface, hydrogen adsorption induces Pt segregation, initially occurring at the step edges, which then expands to the terrace sites upon increased hydrogen coverage, resulting in an ordered distribution of segregated Pt atoms with ~22% occupancy. Finally, these observations offer mechanistic insights into the structure and composition dynamics of the topmost atomic layer of the alloy in response to environmental stimuli and hold practical implications for the design and optimization of catalysts based on Pt group metals.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measurement of fifth- and sixth-order fluctuations of (net-)proton number in Au + Au collisions from phase II of the beam energy scan program at RHIC

We report high-statistics measurements of fifth- and sixth-order factorial cumulants and cumulant ratios of (net-)proton multiplicity distributions in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7–27GeV, using data from the STAR experiment collected during the Beam Energy Scan Phase II at RHIC. Protons and antiprotons are identified at midrapidity (|𝑦| < 0.5) with transverse momentum 0.4 < 𝑝 𝑇 < 2.0GeV/𝑐. The proton factorial cumulants 𝜅 4 , 𝜅 5 , and 𝜅 6 increase with order but exhibit no sign alternation within current uncertainties, offering no evidence for a two-component structure in the proton multiplicity distribution, as might be expected near a first-order phase transition. The cumulant ratios 𝐶 5 /𝐶 1 and 𝐶 6 /𝐶 2 fluctuate around zero in collisions at 0–40% centrality. The results are consistent with both the negative predictions from lattice QCD and the positive trends obtained from the ultrarelativistic quantum molecular dynamics (UrQMD) model. At $\sqrt{s_{NN}}$ ≳ 27GeV, the 𝐶 4 /𝐶 2 and 𝐶 5 /𝐶 1 results are compatible with predictions from lattice QCD, functional renormalization group (FRG), and hadron resonance gas (HRG) models, while UrQMD describes the data better at lower energies. Here, these measurements place constraints on baryon number fluctuations and offer valuable insights into the QCD phase structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

Leg muscle volume during 30-day 6-degree head-down bed rest with isotonic and isokinetic exercise training

Magnetic resonance imaging (MRI) was used to compare the effect of two modes of lower-extremity exercise training on the mass (volume) of posterior leg group (PLG) muscles (soleus, flexor hallucis longus, tibialis posterior, lateral and medial gastrocnemius, and flexor digitorum longus) on 19 men (ages 32-42 years) subjected to intense dynamic-isotonic (ITE, cycle ergometer, number of subjects (N) = 7), isokinetic (IKE, torque egrometer, N = 7), and no exercise (NOE, N = 5) training for 60 min/day during head-down bed rest (HDBR). Total volume of the PLG muscles decreased (p less than 0.05) similarly: ITE = 4.3 +/- SE 1.6%, IKE = 7.7 +/- 1.6%, and NOE = 6.3 +/- 0.8%; combined volume (N = 19) loss was 6.1 +/- 0.9%. Ranges of volume changes were 2.6% to -9.0% (ITE), -2.1% to -14.9% (IKE), and -3.4% to -8/1% (NOE). Correlation coefficients (r) of muscle volume versus thickness measured with ultrasonography were: ITE r + 0.79 (p less than 0.05), IKE r = 0.27 (not significant (NS)), and NOE r = 0.63 (NS). Leg-muscle volume and thickness were highly correlated (r = 0.79) when plasma volume was maintained during HDBR with ITE. Thus, neither intensive lower extremity ITE nor IKE training influence the normal non-exercised posterior leg muscle atrophy during HDBR. The relationship of muscle volume and thickness may depend on the mode of exercise training associated with the maintenance of plasma volume.

Greenleaf, J. E.↗
NASA NTRS1995

Coherent control in simple quantum systems

Coherent dynamics of two, three, and four-level quantum systems, simultaneously driven by concurrent laser pulses of arbitrary and different forms, is treated by using a nonperturbative, group-theoretical approach. The respective evolution matrices are calculated in an explicit form. General aspects of controllability of few-level atoms by using laser fields are treated analytically.

Prants, Sergey V.↗
NASA NTRS1995

Theoretical overview and modeling of the sodium and potassium atmospheres of mercury

A general theoretical overview for the sources, sinks, gas-surface interactions, and transport dynamics of sodium and potassium in the exospheric atmsophere of Mercury is given. Information for these four factors, which control the spatial distribution of these two alkali-group gases about the planet, is incorporated in numerical models. The spatial nature and relative importance of the initial source atom atmosphere and the ambient (ballistic hopping) atom atmosphere are then examined and are shown to be controlled and coupled to a great extent by the extremely large and variable solar radiation acceleration experienced by sodium and potassium as they resonantly scatter solar photons. The lateral (antisunward) transport rate of thermally accommodated sodium and potassium ambient atoms is shown to be driven by the solar radiation acceleration and, over a significant portion of Mercury's orbit about the Sun, is sufficiently rapid to be competitive with the short photoionization lifetimes for these atoms when they are located on the summit surface near or within about 30 deg of the terminator. The lateral transport rate is characterized by a migration time determined by model calculations for an ensemble of atoms initially starting at a point source on the surface (i.e., a numerical spacetime dependent Green's function). Four animations for the spacetime evolution of the sodium (or potassium) atmosphere produced by a point source on the surface are presented on a videotape format. For extended surface sources for sodium and potassium, the local column density is determined by competition between the photoionization lifetimes and the lateral transport times of atoms originating from different surface source locations. Sodium surface source fluxes (referenced to Mercury at perihelion) that are required on the sunlit hemisphere to reproduce the typically observed several megarayleighs of D2 emission-line brightness and the inferred column densities of 1-2 x 10(exp 11) atoms per sq cm range from approximately 2-5 x 10(exp 7) atoms/sq cm/sec. The sodium model is applied to study observational data that document an anticorrelation in the average sodium column density and solar radiation acceleration. Lateral transport driven by the solar radiation acceleration is shown to produce this behavior for combinations of different sources and surface accomodation coefficients. The best fit model fits to the observational data require a significant degree of thermal accommodation of the ambient sodium atoms to the surface and a source rate that decreases as an inverse power of 1.5 to 2 in heliocentric distance.

Smyth, William H.↗
NASA NTRS2005

Lessons Learned in the Livingstone 2 on Earth Observing One Flight Experiment

The Livingstone 2 (L2) model-based diagnosis software is a reusable diagnostic tool for monitoring complex systems. In 2004, L2 was integrated with the JPL Autonomous Sciencecraft Experiment (ASE) and deployed on-board Goddard's Earth Observing One (EO-1) remote sensing satellite, to monitor and diagnose the EO-1 space science instruments and imaging sequence. This paper reports on lessons learned from this flight experiment. The goals for this experiment, including validation of minimum success criteria and of a series of diagnostic scenarios, have all been successfully net. Long-term operations in space are on-going, as a test of the maturity of the system, with L2 performance remaining flawless. L2 has demonstrated the ability to track the state of the system during nominal operations, detect simulated abnormalities in operations and isolate failures to their root cause fault. Specific advances demonstrated include diagnosis of ambiguity groups rather than a single fault candidate; hypothesis revision given new sensor evidence about the state of the system; and the capability to check for faults in a dynamic system without having to wait until the system is quiescent. The major benefits of this advanced health management technology are to increase mission duration and reliability through intelligent fault protection, and robust autonomous operations with reduced dependency on supervisory operations from Earth. The work-load for operators will be reduced by telemetry of processed state-of-health information rather than raw data. The long-term vision is that of making diagnosis available to the onboard planner or executive, allowing autonomy software to re-plan in order to work around known component failures. For a system that is expected to evolve substantially over its lifetime, as for the International Space Station, the model-based approach has definite advantages over rule-based expert systems and limit-checking fault protection systems, as these do not scale well. The model-based approach facilitates reuse of the L2 diagnostic software; only the model of the system to be diagnosed and telemetry monitoring software has to be rebuilt for a new system or expanded for a growing system. The hierarchical L2 model supports modularity and expendability, and as such is suitable solution for integrated system health management as envisioned for systems-of-systems.

Hayden, Sandra C.↗
NASA NTRS2022

Comment on "Observation of Large and All-Season Ozone Losses Over the Tropics" [AIP Advances 12, 075066 (2022)]

As discussed above, and supported by extensive literature, there is no robust, credible observational evidence for substantial ozone depletion (i.e., an “ozone hole”) in the tropics. It is well known that climatological total ozone in the tropics is much lower than that in the mid-latitudes (e.g., Sahai et al., 2000; Weber et al., 2022). Satellite and ozonesonde measurements indicate a 3%–5% per decade decline of tropical lower stratosphere ozone prior to 2000, far smaller than that reported by L2022. The stronger decline reported by L2022 is caused by inappropriate use of the gap-filled version of the TOST ozone dataset, which is based on sparse tropical ozone sondes before the 1990s. This misuse of data (TOST and total column ozone) shows the importance of collaboratively engaging with groups who obtain the measurements and create climatological datasets before performing such analyses. Furthermore, the study by L2022 has multiple flaws in its discussion of atmospheric chemistry and dynamics, particularly in the proposed, and previously refuted (see Sec. III A), cosmicray- driven electron induced (CRE) mechanism. Evidence for the occurrence of tropical stratospheric clouds, as needed for the tropical CRE mechanism, is lacking, nor do CFC-12 observations show signatures of depletion in the tropical lower stratosphere, which could be associated with dissociative electron attachment-induced loss of CFC-12 on particulate matter (i.e., the CRE mechanism). Finally, it is worth reiterating that the CRE mechanism is also not responsible for polar LS ozone depletion. Polar ozone loss can be well explained by the gas phase and heterogeneous chemistry, based on extensive observations and modeling studies documented in many thousands of scientific papers on the topic [e.g., see WMO (2018) and references therein], which is not acknowledged by L2022. L2022’s research paper is a severely flawed one. There is no tropical ozone hole, and the CRE mechanism does not explain observed changes in stratospheric ozone either in the polar regions or in the tropics.

Quality assurance↗
DOE OSTI2025

Long-Range Interaction between Molecules with Electronic Degeneracy: Beyond the Born–Oppenheimer Approximation

Long-range intermolecular interaction plays an essential role in (ultra)cold collisions. For monomers with degenerate electronic states, an accurate description of the long-range interaction can be challenging due to the potential breakdown of the Born–Oppenheimer approximation. In this work, we developed a general method to construct long-range interaction potential energy surfaces (IPESs) between arbitrary molecules using the degenerate perturbation theory of Schrödinger. To further simplify the application of this method, a group-theoretical method is introduced to identify nonzero components of electrostatic properties of monomers, especially for the nonlinear molecules. To demonstrate this approach, we report the long-range IPESs of the O( 3 P)–OH( 2 Π) and OH( 2 Π)–OH( 2 Π) systems. The excellent agreement with ab initio calculations in large separations, even near electronic degeneracies, confirms the accuracy of our approach. The method is expected to lay the groundwork for the accurate investigation of (ultra)cold collisional dynamics involving open-shell species.

ab initio calculations↗
NASA NTRS2024

XLSSC 122 Caught in the Act of Growing Up: Spatially Resolved SZ Observations of a z=1.98 Galaxy Cluster

Context. How protoclusters evolved from sparse galaxy overdensities to mature galaxy clusters is still not well understood. In this context, detecting and characterizing the hot intracluster medium (ICM) at high redshifts (z ∼ 2) is key to understanding how the continuous accretion from the filamentary large-scale structure and the mergers along it impact the first phases of cluster formation. Aims. We study the dynamical state and morphology of the z = 1:98 galaxy cluster XLSSC 122 with high-resolution observations (≈5″) of the ICM through the Sunyaev–Zeldovich (SZ) effect. XLSSC 122 is the highest redshift optically confirmed galaxy cluster found in an unbiased, widefield survey. Methods. Via Bayesian forward modeling, we mapped the ICM on scales from the virial radius down to the core of the cluster. To constrain such a broad range of spatial scales, we employed a new technique that jointly forward-models parametric descriptions of the pressure distribution to interferometric ACA and ALMA observations and multiband imaging data from ACT. Results. We detect the SZ effect with 11σ significance in the ALMA+ACA observations and find a flattened inner pressure profile that is consistent with a noncool core classification with a significance of ≥3σ. In contrast to the previous works, we find better agreement between the SZ effect signal and the X-ray emission as well as the cluster member distribution. Further, XLSSC 122 exhibits an excess of SZ flux in the south of the cluster where no X-ray emission is detected. By reconstructing the interferometric observations and modeling in the uv-plane, we obtain a tentative detection of an infalling group or filamentary-like structure in the southeast that is believed to boost and heat up the ICM while the density of the gas is still low. In addition to characterizing the dynamical state of the cluster, we provide an improved SZ mass estimate M500,c = 1.66−0.20+0.23 × 1014 M⊙ . Conclusions. Altogether, the observations indicate that we see XLSSC 122 in a dynamic phase of cluster formation while a large reservoir of gas is already thermalized.

large-scale structure of Universe↗
NASA NTRS1992

Special Course on Engineering Methods in Aerodynamic Analysis and Design of Aircraft

Lecture notes for the AGARD Fluid Dynamics Panel Special Course on 'Engineering Methods in Aerodynamic Analysis and Design of Aircraft' have been assembled in this report. Proven engineering methods used during conceptual and preliminary design and development of new aircraft concepts are presented. These methods focus on simple computational procedures for conceptual and preliminary design, low level analysis computer codes, and experimental techniques for aircraft performance predictions. The course was aimed at helping train young engineers to appreciate and work with simple engineering tools to enhance the art of cost effective preliminary design of new aircraft.

aerodynamics↗
NASA NTRS2001

The sugar model: catalytic flow reactor dynamics of pyruvaldehyde synthesis from triose catalyzed by poly-l-lysine contained in a dialyzer

The formation of pyruvaldehyde from triose sugars was catalyzed by poly-l-lysine contained in a small dialyzer with a 100 molecular weight cut off (100 MWCO) suspended in a much larger triose substrate reservoir at pH 5.5 and 40 degrees C. The polylysine confined in the dialyzer functioned as a catalytic flow reactor that constantly brought in triose from the substrate reservoir by diffusion to offset the drop in triose concentration within the reactor caused by its conversion to pyruvaldehyde. The catalytic polylysine solution (400 mM, 0.35 mL) within the dialyzer generated pyruvaldehyde with a synthetic intensity (rate/volume) that was 3400 times greater than that of the triose substrate solution (12 mM, 120 mL) outside the dialyzer. Under the given conditions the final yield of pyruvaldehyde was greater than twice the weight of the polylysine catalyst. During the reaction the polylysine catalyst was poisoned presumably by reaction of its amino groups with aldehyde reactants and products. Similar results were obtained using a dialyzer with a 500 MWCO. The dialyzer method of catalyst containment was selected because it provides a simple and easily manipulated experimental system for studying the dynamics and evolutionary development of confined autocatalytic processes related to the origin of life under anaerobic conditions.

Biogenesis↗
NASA NTRS1994

Goal Directed Model Inversion: A Study of Dynamic Behavior

Goal Directed Model Inversion (GDMI) is an algorithm designed to generalize supervised learning to the case where target outputs are not available to the learning system. The output of the learning system becomes the input to some external device or transformation, and only the output of this device or transformation can be compared to a desired target. The fundamental driving mechanism of GDMI is to learn from success. Given that a wrong outcome is achieved, one notes that the action that produced that outcome 0 "would have been right if the outcome had been the desired one." The algorithm then proceeds as follows: (1) store the action that produced the wrong outcome as a "target" (2) redefine the wrong outcome as a desired goal (3) submit the new desired goal to the system (4) compare the new action with the target action and modify the system by using a suitable algorithm for credit assignment (Back propagation in our example) (5) resubmit the original goal. Prior publications by our group in this area focused on demonstrating empirical results based on the inverse kinematic problem for a simulated robotic arm. In this paper we apply the inversion process to much simpler analytic functions in order to elucidate the dynamic behavior of the system and to determine the sensitivity of the learning process to various parameters. This understanding will be necessary for the acceptance of GDMI as a practical tool.

Colombano, Silvano P.↗
DOE OSTI2026

Pressure-tuned plethora of ferroelectric phases in CuInP 2 S 6

Layered chalcogenides like CuInP 2 S 6 are room temperature ferroelectrics. Modest compression even increases the electric polarization, raising questions about the origin of this unusual trend and other properties under pressure. In this work, we combine synchrotron-based infrared and Raman scattering spectroscopies, x-ray diffraction, and resistivity measurements with first-principles calculations of the lattice dynamics and energy landscape to unravel the influence of pressure on symmetry, polarization, and metallicity. We uncover a remarkable series of phase transitions across a series of polar space groups: monoclinic Cc → trigonal P31c (prismatic sulfur) → P31c (octahedral sulfur). True metallicity develops above 63 GPa, significantly higher than in related MPS 3 materials (M = Mn, Co, Fe, Ni), offering a picture of competing states of matter that is different than previously supposed. Detailed examination of pressure trends within the Cc phase also reveals phonon lifetime changes and streaking of satellite x-ray peaks that correlate with the maximum polarization. We discuss these tendencies in terms of Cu + ion migration, phase formation, and the overall energy landscape. Our findings place the high pressure behavior of CuInP 2 S 6 on a firm foundation and pave the way for the development of structure-property relations in this family of complex chalcogenides.

ferroelectric phases↗
DOE OSTI2024

Interplay between charge and spin noise in the near-surface theory of decoherence and relaxation of C 3 v symmetry qutrit spin-1 centers

Decoherence and relaxation of solid-state defect qutrits near a crystal surface, where they are commonly used as quantum sensors, originate from charge and magnetic field noise. A complete theory requires a formalism for decoherence and relaxation that includes all Hamiltonian terms allowed by the defect's point-group symmetry. This formalism, presented here for the C 3 v symmetry of a spin-1 defect in a diamond, silicon carbide, or similar host, relies on a Lindblad dynamical equation and clarifies the relative contributions of charge and spin noise to relaxation and decoherence, along with their dependence on the defect spin's depth and resonant frequencies. The calculations agree with the experimental measurements of Sangtawesin [], and corroborate the importance of charge noise. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2026

A Comprehensive Comparison of Building Height Products at a Global Level

The built environment continues to expand due to increasing human populations with some projections indicating additional growth of 2.5 billion persons by 2050. Buildings are a key component of the built environment and information on building height and urban morphology in general can help to better understand and address a host of development and urban planning issues including energy consumption, urbanization, population dynamics, urban heat islands, environmental degradation, and others. To date, several approaches have been developed to address the need for mapping building height at scale. These approaches can be grouped into two main categories: 1) directly measure height from remote sensing products or 2) indirectly estimate height from footprint morphology features at the building-by-building level. Due to a number of these global height datasets now being available for consumption and use across domains, there is a critical need to understand the differences displayed between these products and how the use of these may influence the outcome when applied. In this analysis, we compare and evaluate 5 global building height datasets: Global Human Settlement, World Settlement Footprint 3D, Global Building Morphology dataset, three-dimensional Global Building Footprints, and an approach developed at Oak Ridge National Laboratory (ORNL). Our analysis shows that, across 5 cities at a global scale with high-quality building height reference data, the approach developed by ORNL of inferring height at the building-by-building level is more accurate and consistent. This was evidenced by the ORNL product improving upon the baseline in all 5 cities, the only product to do so. These findings will aid researchers in choosing a global building height product that best meets their needs and provides global availability, consistency, and accuracy.

42 ENGINEERING↗