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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

The high-lying vibrational states of the magnesium dimer (Mg 2 ), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg 2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg 2 . Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm -1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

First evaluation of the tracking performance of the ARCADIA Fully Depleted MAPS with 120 GeV proton beam

This work presents test beam characterization of the ARCADIA Main Demonstrator 3, a 200 $μ$m thick Fully Depleted MAPS developed using a custom LFoundry 110 nm CIS process on a high-resistivity substrate. Measurements using a 120 GeV proton beam demonstrate a detection efficiency exceeding 99% and a spatial resolution down to 3.8 $μ$m. The study evaluates cluster size, spatial resolution, and efficiency as a function of the threshold, front-end currents, and backside bias voltage.

Rignanese, M. [Padua U.; INFN, Padua]↗
NASA NTRS1996

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

Patterson, James D.↗
DOE OSTI2023

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

Pair distribution function (PDF) analysis is a powerful technique for the characterization of short-range order (SRO) in disordered materials. Accurate interpretation of experimental PDF data is critically reliant on the development of structural models that can account for local variations in site occupancies and bond lengths. To this end, we outline an approach to model SRO using first-principles calculations based on the cluster-expansion formalism. These methods are validated on neutron scattering data from two disordered rocksalt oxyfluorides, Li 1.3 Mn 0.4 Ti 0.3 O 1.7 F 0.3 and Li 1.3 Mn 0.4 Nb 0.2 Ti 0.1 O 1.7 F 0.3 . For each composition, we demonstrate that an average structure without any SRO fails to reproduce several key features in the experimental PDF. To pinpoint the origin of the suspected SRO in these materials, configurational and displacive effects were separately investigated using two disparate models. Special quasi-random structures were relaxed using density functional theory to account for local changes in bond lengths while maintaining a near-random ionic configuration. This leads to slightly improved accuracy but still misrepresents asymmetry in the first few peaks of the PDF. Monte Carlo simulations were performed to model configurational SRO on a fixed lattice, which by itself is shown to have a minimal influence on the PDF. Instead, we find that it is the bond length relaxations within environments created by SRO which controls the details of the PDF, thereby highlighting the subtle but important coupling between configurational and displacive SRO in disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Combinatorial Exploration and Mapping of Phase Transformation in a Ni–Ti–Co Thin Film Library

Combinatorial synthesis and high-throughput characterization of a Ni–Ti–Co thin film materials library are reported for exploration of reversible martensitic transformation. The library was prepared by magnetron co-sputtering, annealed in vacuum at 500 °C without atmospheric exposure, and evaluated for shape memory behavior as an indicator of transformation. Composition, structure, and transformation behavior of the 177 pads in the library were characterized using high-throughput wavelength dispersive spectroscopy (WDS), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and four-point probe temperature-dependent resistance (R(T)) measurements. A new, expanded composition space having phase transformation with low thermal hysteresis and Co > 10 at. % is found. Unsupervised machine learning methods of hierarchical clustering were employed to streamline data processing of the large XRD and XPS data sets. Through cluster analysis of XRD data, we identified and mapped the constituent structural phases. Finally, composition–structure–property maps for the ternary system are made to correlate the functional properties to the local microstructure and composition of the Ni–Ti–Co thin film library.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Toward the Observation of Dimagnesocene

We have examined the electronic structure of C 5 H 5 MgMgC 5 H 5 , or dimagnesocene, using high-level coupled-cluster techniques. This research is suitable in light of the remarkable synthesis of the valence-isoelectronic diberyllocene by Boronski, Crumpton, Wales, and Aldridge. The Mg–Mg bond distance is predicted to be 2.758 Å, and the Mg–Mg bond dissociation energy is predicted to be 51.8 kcal/mol. Unique aspects to the present research is our characterization of the ionization energy and the electron affinity of this molecule, the energy of dissociation into two neutral cyclopentadienyl magnesium radicals, the determination of the neutral structure at the CCSD(T)/cc-pVTZ level, and the computation of the Raman intensities at the MP2/cc-pVDZ level. Apart from mass spectroscopy, the simplest means of experimental detection is gas-phase or matrix-isolated infrared spectroscopy, in which the A 2 ″ peak at 801 cm –1 should be the most prominent, with an intensity of 581 km/mol.

bond cleavage↗
DOE OSTI2026

Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory

Diamond defects are among the most promising qubits. Modeling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density functional embedding theory (capped-DFET) with the multiconfigurational n-electron valence second-order perturbation theory to characterize the electronic excitation energies for different spin manifolds of the well-characterized negatively charged substitutional N defect adjacent to a vacancy (V C ) in diamond (N C V C − ). We successfully reproduce vertical excitation energies for both triplet and singlet states of N C V C − with errors < 0.1 eV. Unlike other embedding methods, capped-DFET exhibits robust predictions that are approximately independent of the embedded cluster size: it only requires a cluster to contain the defect atoms and their nearest neighbors (as small as a 40-atom capped cluster). Furthermore, our method is free from slowly converging Coulomb interactions between charged defects, and thus also only weakly dependent on supercell size.

Chemistry↗
DOE OSTI2020

Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra

We present an equation of motion coupled cluster approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS). The method is based on a factorization of the transition amplitude in the time-domain, which leads to a convolution of an effective one-body spectrum and the core-hole spectral function. The spectral function characterizes these losses in terms of shake-up excitations and satellites, and is calculated using a cumulant representation of the core-hole Green’s function that includes non-linear corrections. The one-body spectrum also includes orthogonality corrections that enhance the XAS at the edge.

Rehr, John J.↗
DOE OSTI2024

Time-resolved X-ray Spectroscopy from the Atomic Orbital Ground State Up

X-ray spectroscopy has been a key method to determine ground and excited state properties of quantum materials with atomic specificity. Now, new x-ray facilities are opening the door to the study of pump-probe x-ray spectroscopy - specifically time-resolved x-ray absorption (trXAS) and time-resolved resonant inelastic x-ray scattering (trRIXS). In this paper we will present simulations of each of these spectroscopies using a time-domain full atomic multiplet, charge transfer Hamiltonian, adapted to study the properties of a generalized cluster model including a central transition metal ion caged by ligand atoms in a planar geometry. The numerically evaluated trXAS and trRIXS cross-sections for representative electron configurations 3d9 and 3d8 demonstrate the insights that can be obtained from charge transfer pumping, and how this nonequilibrium process affects ground and excited state properties. The straightforward characterization of the excitations in these systems, based on our analysis of the simulations, can serve as a benchmark for future experiments, as access to these time-resolved spectroscopic techniques becomes more widely available.

Jost, Daniel↗
DOE OSTI2023

Reconsidering short-range order in complex concentrated alloys

Abstract The seemingly contradictory state of research on short-range order in many-component alloys is addressed through a critical review of the characterization of face-centered-cubic 3 d systems. Despite the paucity of direct observations, the ordering of many widely studied alloys is argued to be primarily interesting for its potential ubiquity. To clarify this situation, future research directions are proposed with reference to historical results, including a review of the fundamental principles of ordering and clustering. Graphical abstract

36 MATERIALS SCIENCE↗
NASA NTRS1997

Summary of Research/Publications

Summary of research/publications include:(1) Comment on broadening of water microwave lines by collisions with helium atoms; (2) Calculations of ion-molecule deuterium fractionation reactions involving HD; (3) Ab initio predictions on the rotational spectra of carbon-chain carbene molecules; (4) Theoretical IR spectra of ionized naphthalene; (5) Improved collisional excitation rates for interstellar water; (6) Calculations on the competition between association and reaction for C3H+ + H2; (7) Theoretical infrared spectra of some model polycyclic aromatic hydrocarbons: effect of ionization; (8) Calculations concerning interstellar isomeric abundance ratios for C3H and C3H2; (9) New calculations on the ion-molecule processes C2H2+ + H2 C2H3+ + H and C2H2+ + H2 C2H4+; (10) Anisotropic rigid rotor potential energy function for H2O-H2; (11) A correlated ab initio study of linear carbon-chain radicals CnH (n=2-7); (12) Ab initio characterization of MgCCH, MgCCH+, and MgC2 and pathways to their formation in the interstellar medium; (13) Why HOC+ is detectable in interstellar clouds: The rate of the reaction between HOC+ and H2; (14) A correlated ab initio study of the X 2A 1 and A 2E states of MgCH3; (15) On the stability of interstellar carbon clusters: The rate of the reaction between C3 and O; and (16) The rate of the reaction between CN and C2H2 at interstellar temperatures.

Source record↗
NASA NTRS2004

Automated Classification of ROSAT Sources Using Heterogeneous Multiwavelength Source Catalogs

We describe an on-line system for automated classification of X-ray sources, ClassX, and present preliminary results of classification of the three major catalogs of ROSAT sources, RASS BSC, RASS FSC, and WGACAT, into six class categories: stars, white dwarfs, X-ray binaries, galaxies, AGNs, and clusters of galaxies. ClassX is based on a machine learning technology. It represents a system of classifiers, each classifier consisting of a considerable number of oblique decision trees. These trees are built as the classifier is 'trained' to recognize various classes of objects using a training sample of sources of known object types. Each source is characterized by a preselected set of parameters, or attributes; the same set is then used as the classifier conducts classification of sources of unknown identity. The ClassX pipeline features an automatic search for X-ray source counterparts among heterogeneous data sets in on-line data archives using Virtual Observatory protocols; it retrieves from those archives all the attributes required by the selected classifier and inputs them to the classifier. The user input to ClassX is typically a file with target coordinates, optionally complemented with target IDs. The output contains the class name, attributes, and class probabilities for all classified targets. We discuss ways to characterize and assess the classifier quality and performance and present the respective validation procedures. Based on both internal and external validation, we conclude that the ClassX classifiers yield reasonable and reliable classifications for ROSAT sources and have the potential to broaden class representation significantly for rare object types.

McGlynn, Thomas↗
NASA NTRS2014

Clustering Days with Similar Airport Weather Conditions

On any given day, traffic flow managers must often rely on past experience and intuition when developing traffic flow management initiatives that mitigate imbalances between the aircraft demand and the weather impacted airport capacity. The goal of this study was to build on recent efforts to apply data mining classification and clustering algorithms to vast archives of historical weather and air traffic data to identify patterns and past decisions that can ultimately inform day-of-operations decision-making. More specifically, this study identified similar weather impacted days at select U.S. airports, and analyzed the traffic management initiatives implemented on these representative days. The identification of the similar days was accomplished by applying a decision tree algorithm to the hourly Localized Aviation Model Output Statistics Program observations and the arrival delays for Newark Liberty International Airport. The branches from the trained decision tree were subsequently pruned to identify four weather conditions that resulted in medium to high delays for the arrivals scheduled to Newark in 2012. Using these weather conditions, four, daily airport-level Weather Impacted Traffic Index values were calculated using the Localized Aviation Model Output Statistics Program observations and the 2012 scheduled arrival counts from the FAAs Aviation System Performance Metric system. The four, daily Weather Impacted Traffic Index values for 2012 were subsequently clustered using an Expectation Maximization clustering algorithm, and nine unique types of weather days at Newark were identified. By far the most prominent type of day at Newark was a day associated with relatively good weather conditions, where there was little convective activity, winds were low, ceilings and visibility were high and there was little precipitation. Moderate levels of convective activity characterized the next most prominent type of day. Days with persistently high winds or low ceiling and visibility levels were relatively rare in 2012. Lastly, the frequency at which Ground Delay Programs, Ground Stops and Miles-in-Trail restrictions were implemented on each of the typical types of days at Newark were analyzed. Based on the results, it does appear as if the usage of Miles-in-Trail, Ground Delay Program and Ground Stop restrictions correlates well with the severity of the weather associated with each unique type of weather impacted day at Newark. Furthermore, the results demonstrate that it is feasible to use historical weather and air traffic archives to provide guidance on the types of traffic management restrictions to implement in response to the weather conditions impacting an airport.

traffic flow management↗
NASA NTRS2014

Clustering Days with Similar Airport Weather Conditions

On any given day, traffic flow managers must often rely on past experience and intuition when developing traffic flow management initiatives that mitigate imbalances between the aircraft demand and the weather impacted airport capacity. The goal of this study was to build on recent efforts to apply data mining classification and clustering algorithms to vast archives of historical weather and air traffic data to identify patterns and past decisions that can ultimately inform day-of-operations decision-making. More specifically, this study identified similar weather impacted days at select U.S. airports, and analyzed the traffic management initiatives implemented on these representative days. The identification of the similar days was accomplished by applying a decision tree algorithm to the hourly Localized Aviation Model Output Statistics Program observations and the arrival delays for Newark Liberty International Airport. The branches from the trained decision tree were subsequently pruned to identify four weather conditions that resulted in medium to high delays for the arrivals scheduled to Newark in 2012. Using these weather conditions, four, daily airport-level Weather Impacted Traffic Index values were calculated using the Localized Aviation Model Output Statistics Program observations and the 2012 scheduled arrival counts from the FAAs Aviation System Performance Metric system. The four, daily Weather Impacted Traffic Index values for 2012 were subsequently clustered using an Expectation Maximization clustering algorithm, and nine unique types of weather days at Newark were identified. By far the most prominent type of day at Newark was a day associated with relatively good weather conditions, where there was little convective activity, winds were low, ceilings and visibility were high and there was little precipitation. Moderate levels of convective activity characterized the next most prominent type of day. Days with persistently high winds or low ceiling and visibility levels were relatively rare in 2012. Lastly, the frequency at which Ground Delay Programs, Ground Stops and Miles-in-Trail restrictions were implemented on each of the typical types of days at Newark were analyzed. Based on the results, it does appear as if the usage of Miles-in-Trail, Ground Delay Program and Ground Stop restrictions correlates well with the severity of the weather associated with each unique type of weather impacted day at Newark. Furthermore, the results demonstrate that it is feasible to use historical weather and air traffic archives to provide guidance on the types of traffic management restrictions to implement in response to the weather conditions impacting an airport.

weather↗
DOE OSTI2022

Subsurface microbial communities as a tool for characterizing regional-scale groundwater flow

Subsurface microbial community distribution patterns are influenced by biogeochemical and groundwater fluxes and may inform hydraulic connections along groundwater-flow paths. This study examined the regional-scale microbial community of the Death Valley Regional Flow System and evaluated whether subsurface communities can be used to identify groundwater-flow paths between recharge and discharge areas. Samples were collected from 36 sites in three groundwater basins: Pahute Mesa–Oasis Valley (PMOV), Ash Meadows (AM), and Alkali Flat–Furnace Creek Ranch (AFFCR). Microbial diversity within and between communities varied by location, and communities were separated into two overall groups that affiliated with the AM and PMOV/AFFCR basins. Network analysis revealed patterns between clusters of common microbes that represented groundwaters with similar geochemical conditions and largely corroborated hydraulic connections between recharge and discharge areas. Null model analyses identified deterministic and stochastic ecological processes contributing to microbial community assemblages. Most communities were more different than expected and governed by dispersal limitation, geochemical differences, or undominating processes. However, certain communities from sites located within or near the Nevada National Security Site were more similar than expected and dominated by homogeneous dispersal or selection. Overall, the (dis)similarities between the microbial communities of DVRFS recharge and discharge areas supported previously documented hydraulic connections between: (1) Spring Mountains and Ash Meadows; (2) Frenchman and Yucca Flat and Amargosa Desert; and (3) Amargosa Desert and Death Valley. However, only a portion of the flow path between Pahute Mesa and Oasis Valley could be supported by microbial community analyses, likely due to well-associated artifacts in samples from the two Oasis Valley sites. This study demonstrates the utility of combining microbial data with hydrologic, geologic, and water-chemistry information to comprehensively characterize groundwater systems, highlighting both strengths and limitations of this approach.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Census of the Young Stellar Population in the Galactic H ii Region Sh2-242

We present here identification and characterization of the young stellar population associated with an active star-forming site Sh2-242. We used our own new optical imaging and spectroscopic observational data, as well as several archival catalogs, e.g., Pan-STARRS 1, Gaia DR2, IPHAS, Wide-field InfraRed Camera, 2MASS, and Spitzer. Slit spectroscopic results confirm the classification of the main ionizing source BD+26 980 as an early-type star of spectral type B0.5 V. The spectrophotometric distance of the star is estimated as 2.08 ± 0.24 kpc, which confirms the source as a member of the cluster. An extinction map covering a large area (diameter ∼50′) is generated with H and K photometry toward the region. From the map, three distinct locations of peak extinction complexes (A {sub V} ≃ 7–17 mag) are identified for the very first time. Using the infrared color excess, a total of 33 Class I and 137 Class II young objects are classified within the region. The IPHAS photometry reveals classification of 36 Hα emitting sources, which might be class II objects. Among 36 Hα emitting sources, 5 are already identified using infrared excess emission. In total, 201 young objects are classified toward S242 from this study. The membership status of the young sources is further windowed with the inclusion of parallax from the Gaia DR2 catalog. Using the optical and infrared color–magnitude diagrams, the young stellar objects are characterized with an average age of ∼1 Myr and masses in the range 0.1–3.0 M {sub ☉}. The census of the stellar content within the region is discussed using combined photometric and spectroscopic data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Effects of spatial variability in vegetation phenology, climate, landcover, biodiversity, topography, and soil property on soil respiration across a coastal ecosystem

Coastal terrestrial-aquatic interfaces (TAIs) are crucial contributors to global biogeochemical cycles and carbon exchange. A systematic evaluation of the interaction between coastal catchment properties and carbon dioxide (CO2) emission by soil respiration is significant for assessing carbon dynamics and predicting the future trajectory of atmospheric CO2 concentrations in coastal TAIs. The soil CO2 efflux in these transition zones is however poorly understood due to the high spatiotemporal dynamics of TAIs, as various sub-ecosystems in this region are compressed and expanded by complex influences of tides, changes in river levels, climate, and land use. We focus on the Chesapeake Bay region to (i) investigate the spatial heterogeneity of the coastal ecosystem and identify spatial zones with similar environmental characteristics based on the spatial data layers, including vegetation index (kNDVI), climate, landcover, diversity, topography, soil property, and relative tidal elevation; (ii) understand the primary driving factors affecting soil respiration within sub-ecosystems of the coastal ecosystem. Specifically, we employed hierarchical clustering analysis to identify spatial regions with distinct environmental characteristics, followed by the determination of main driving factors using Random Forest regression and SHapley Additive exPlanations. Maximum and minimum temperature are the main drivers common to all sub-ecosystems, while each region also has additional unique major drivers that differentiate them from one another. Precipitation exerts an influence on vegetated lands, while soil pH value holds importance specifically in forested lands. In croplands characterized by high clay content and low sand content, the significant role is attributed to bulk density. Wetlands demonstrate the importance of both elevation and sand content, with clay content being more relevant in non-inundated wetlands than in inundated wetlands. The topographic wetness index significantly contributes to the mixed vegetation areas, including shrub, grass, pasture, and forest. Additionally, our research reveals that dense vegetation land covers and urban/developed areas exhibit distinct soil property drivers. Overall, there is no one-size-fits-all approach to modeling carbon fluxes in coastal TAIs, and our study highlights the importance of further research and monitoring practices to improve our understanding of carbon dynamics and promote the sustainable management of coastal TAIs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Bond clusters control rupture force limit in shear loaded histidine-Ni 2+ metal-coordinated proteins

Dynamic noncovalent interactions are pivotal to the structure and function of biological proteins and have been used in bioinspired materials for similar roles. Metal-coordination bonds, in particular, are especially tunable and enable control over static and dynamic properties when incorporated into synthetic materials. Despite growing efforts to engineer metal-coordination bonds to produce strong, tough, and self-healing materials, the systematic characterization of the exact contribution of these bonds towards mechanical strength and the effect of geometric arrangements is missing, limiting the full design potential of these bonds. In this work, we engineer the cooperative rupture of metal-coordination bonds to increase the rupture strength of metal-coordinated peptide dimers. Utilizing all-atom steered molecular dynamics simulations on idealized bidentate histidine-Ni 2+ coordinated peptides, we show that histidine-Ni 2+ bonds can rupture cooperatively in groups of two to three bonds. We find that there is a strength limit, where adding additional coordination bonds does not contribute to the additional increase in the protein rupture strength, likely due to the highly heterogeneous rupture behavior exhibited by the coordination bonds. Further, we show that this coordination bond limit is also found natural metal-coordinated biological proteins. Using these insights, we quantitatively suggest how other proteins can be rationally designed with dynamic noncovalent interactions to exhibit cooperative bond breaking behavior. Altogether, this work provides a quantitative analysis of the cooperativity and intrinsic strength limit for metal-coordination bonds with the aim of advancing clear guiding molecular principles for the mechanical design of metal-coordinated materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗