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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Implementing Connected Component Labeling as a User Defined Operator for SciDB

We have implemented a flexible User Defined Operator (UDO) for labeling connected components of a binary mask expressed as an array in SciDB, a parallel distributed database management system based on the array data model. This UDO is able to process very large multidimensional arrays by exploiting SciDB's memory management mechanism that efficiently manipulates arrays whose memory requirements far exceed available physical memory. The UDO takes as primary inputs a binary mask array and a binary stencil array that specifies the connectivity of a given cell to its neighbors. The UDO returns an array of the same shape as the input mask array with each foreground cell containing the label of the component it belongs to. By default, dimensions are treated as non-periodic, but the UDO also accepts optional input parameters to specify periodicity in any of the array dimensions. The UDO requires four stages to completely label connected components. In the first stage, labels are computed for each subarray or chunk of the mask array in parallel across SciDB instances using the weighted quick union (WQU) with half-path compression algorithm. In the second stage, labels around chunk boundaries from the first stage are stored in a temporary SciDB array that is then replicated across all SciDB instances. Equivalences are resolved by again applying the WQU algorithm to these boundary labels. In the third stage, relabeling is done for each chunk using the resolved equivalences. In the fourth stage, the resolved labels, which so far are "flattened" coordinates of the original binary mask array, are renamed with sequential integers for legibility. The UDO is demonstrated on a 3-D mask of O(1011) elements, with O(108) foreground cells and O(106) connected components. The operator completes in 19 minutes using 84 SciDB instances.

UDO↗
DOE OSTI2025

The importance of electron scattering in the analysis of actinide X-ray spectroscopy

Abstract Manifestations of electron scattering in X-ray spectroscopy have been evident for decades. Here, it will be shown that the proper interpretation of variants of X-ray Absorption Spectroscopy (XAS) of actinide materials must include an accurate treatment of features caused by electron scattering, i.e., EXAFS or Extended X-ray Absorption Fine Structure. These EXAFS features can be of such low energy that they are within ten to twenty electron volts of the Unoccupied Density of States (UDOS), immediately above the Fermi Energy or Band Gap. The adaption of simple models using the FEFF simulation program will be presented, including the demonstration of the robust nature of the results from different models. Graphical abstract

Tobin, J. G. (ORCID:0000000322943301)↗
DOE OSTI2025

Tuning Interface Electronic Properties via Chiral Two‐Dimensional Metal‐Organic Frameworks

Control over structural symmetries in nanomaterials offers a powerful approach to engineer electronic properties. For instance, breaking of mirror symmetries in two-dimensional (2D) materials with a hexagonal lattice can lead to nontrivial electronic topologies and correlated-electron phenomena. Yet, the impact of structural chirality on the electronic properties of 2D materials and interfaces remains underexplored. Here, how chiral phases of a 2D metal-organic framework (MOF) with a hexagonal lattice—consisting of hexaazatriphenylene molecules coordinated to Cu atoms—scatter, confine, and perturb the Shockley surface state (SS) electrons of an underlying Ag(111) substrate is investigated. Via low-temperature scanning tunneling microscopy and spectroscopy, noncontact atomic force microscopy, and numerical calculations based on an electronic plane-wave expansion method, modifications of the Ag(111) SS band structure are shown and quantified, including gap openings and lifts of band degeneracies, driven exclusively by the structural chirality of the 2D MOF phases. These findings highlight how structural symmetries, in particular chirality, affect electronic states at material interfaces, expanding on the toolkit for designing 2D materials with tailored electronic properties.

band structure engineering↗
DOE OSTI2025

Effect of tert -Butyl Substitution on the Interactions of Cobalt Phthalocyanine with a Carbon Monoxide-Functionalized Tip

Supported cobalt phthalocyanines (CoPc) are promising catalysts for CO 2 reduction, a critical process for mitigating greenhouse gas emissions. Enhancing the catalytic performance of CoPc involves modifying the interaction between the cobalt center and intermediate species. This study focuses on the effects of tert-butyl substitution on CoPc using (tert-butyl) 4 CoPc, where the substitution can both directly alter the molecule’s intramolecular electronic structure and indirectly alter it by the bulky group weakening the interaction with the support. Toward this end, we investigated the structural and chemical properties of (tert-butyl) 4 CoPc on a Ag(111) surface at the single-molecule level using three-dimensional atomic force microscopy (AFM) with a CO-terminated tip and discussed them in comparison with data for unmodified CoPc and amino-substituted CoPc. Notably, distance-dependent force measurements revealed anomalies in the tert-butyl groups’ force curves, attributed to their rotational flexibility. The tert-butyl (t-butyl) groups were also observed to increase the attraction of the central Co atom to CO, but this effect was attributed largely to enhanced interactions of the back of the tip with the peripheral t-butyl groups. In conclusion, while this longer-range interaction would not be expected to impact the interaction of small molecules with the catalytic center, the results reveal the ability of AFM to characterize longer range environmental interactions that can enhance adsorption and subsequent reactions of larger molecules, as well as the role side chains that offer configurational adaptability may play in these interactions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Investigation of 31 P levels near the proton threshold with nuclear resonance fluorescence and the impact on the 30 Si (𝑝,𝛾)⁢ 31 P thermonuclear rate

We investigated the nuclear structure of 31 P near the proton threshold using nuclear resonance fluorescence (NRF) to refine the properties of key resonances in the 30 Si (𝑝,𝛾)⁢ 31 P reaction, which is critical for nucleosynthesis in stellar environments. Excitation energies and spin-parities were determined for several states, including two unobserved resonances at 𝐸 𝑟 = 18.7keV and 𝐸 𝑟 = 50.5keV. The angular correlation analysis enabled the first unambiguous determination of the orbital angular momentum transfer for these states. These results provide a significant update to the 30 Si (𝑝,𝛾)⁢ 31 P thermonuclear reaction rate, with direct implications for models of nucleosynthesis in globular clusters and other astrophysical sites. The revised rate is substantially lower than previous estimates at temperatures below 200 MK, affecting predictions for silicon isotopic abundances in stellar environments. Furthermore, our work demonstrates the power of NRF in constraining nuclear properties, and provides a framework for future studies of low-energy resonances relevant to astrophysical reaction rates.

20 ≤ A ≤ 38↗
DOE OSTI2025

Materials laboratories of the future for alloys, amorphous, and composite materials

In alignment with the Materials Genome Initiative and as the product of a workshop sponsored by the US National Science Foundation, we define a vision for materials laboratories of the future in alloys, amorphous materials, and composite materials; chart a roadmap for realizing this vision; identify technical bottlenecks and barriers to access; and propose pathways to equitable and democratic access to integrated toolsets in a manner that addresses urgent societal needs, accelerates technological innovation, and enhances manufacturing competitiveness. Spanning three important materials classes, this article summarizes the areas of alignment and unifying themes, distinctive needs of different materials research communities, key science drivers that cannot be accomplished within the capabilities of current materials laboratories, and open questions that need further community input. Here, we provide a broader context for the workshop, synopsize the salient findings, outline a shared vision for democratizing access and accelerating materials discovery, highlight some case studies across the three different materials classes, and identify significant issues that need further discussion.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Summary Report from the 2025 Interfaces for Energy and the Environment Conference

The inaugural Interfaces for Energy and the Environment Conference (IEEC) took place on May 19-23, 2025, at Pacific Northwest National Laboratory (PNNL), Richland, Washington (USA). The aim of this first-of-its-kind interdisciplinary meeting was to provide a forum for participants to share the latest cutting edge experimental and computational advances in interfacial science across energy and environmental applications. The sessions below (elaborated further in the report summaries) highlighted fundamental and applied collaborative research aimed at understanding the interactions occurring at interfaces in aqueous environments, including, but not limited to, the fields of geochemistry, atmospheric chemistry, agriculture, environmental management, and catalysis. They were organized to stimulate and provide opportunities to create, renew, and deepen collaborations. The conference included activities such as oral and poster presentations, honoree mentoring session, and a team building exercise to support all career stages (detailed summaries of these activities are in the Appendices).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

New flange correction formula applied to interfacial resistance measurements of ohmic contacts to GaAs

A quasi-two-dimensional analytical model is developed to account for vertical and horizontal current flow in and adjacent to a square ohmic contact between a metal and a thin semiconducting strip which is wider than the contact. The model includes side taps to the contact area for voltage probing and relates the 'apparent' interfacial resistivity to the (true) interfacial resistivity, the sheet resistance of the semiconducting layer, the contact size, and the width of the 'flange' around the contact. This relation is checked against numerical simulations. With the help of the model, interfacial resistivities of ohmic contacts to GaAs were extracted and found independent of contact size in the range of 1.5-10 microns.

Lieneweg, Udo↗
NASA NTRS1988

Formula Gives Better Contact-Resistance Values

Lateral currents in contact strips taken into account. Four-terminal test structures added to intergrated circuits to enable measurement of interfacial resistivities of contacts between thin conducting layers. Thin-film model simplified quasi-two-dimensional potential model that accounts adequately for complicated three-dimensional, nonuniform current densitites. Effects of nonuniformity caused by lateral current flow in strips summarized in equivalent resistance Rs and voltage Vs.

Lieneweg, Udo↗
NASA NTRS1988

DEDIX 87 - A supervisory system for design diversity experiments at UCLA

To establish a long-term research facility for further experimental investigations of design diversity as a means of achieving fault-tolerant systems, the DEDIX (Design Diversity Experiment) system, a distributed supervisor and testbed for multiversion software, was designed and implemented by researchers at the UCLA Dependable Computing and Fault-Tolerant Systems Laboratory. DEDIX is available on the Olympus local network, which utilizes the Locus distributed operating system to operate a set of several VAX 11/750 computers at the UCLA Center for Experimental Computer Science. DEDIX is portable to any machine which runs a Unix operating system. The DEDIX system is described and its applications are discussed in this paper. A review of current research is also presented.

Avizienis, Algirdas↗
NASA NTRS1989

Chain Of Test Contacts For Integrated Circuits

Test structure forms chain of "cross" contacts fabricated together with large-scale integrated circuits. If necessary, number of such chains incorporated at suitable locations in integrated-circuit wafer for determination of fabrication yield of contacts. In new structure, resistances of individual contacts determined: In addition to making it possible to identify local defects, enables generation of statistical distributions of contact resistances for prediction of "parametric" contact yield of fabrication process.

Lieneweg, Udo↗
NASA NTRS1988

Experiences in extraction of contact parameters from process-evaluation test-structures

Six-terminal-contact test structures are introduced for characterizing ohmic contacts between a metal and a heavily doped semiconductor layer. Specifically, the six-terminal test structure supplies the additional information needed in order to calculate the transmission length and eventual corrections to the characteristic resistance per unit width due to finite contact length. The essential feature of this test structure is a square contact with four taps in the lower (semiconductor) layer. Every other one of these taps is used for current injection ('front'). From the voltage drop at the opposite tap and the side taps, the 'end' resistance and the 'side' resistances are calculated. The test structures are shown to give valuable information complementary to the common front resistance measurements. The interfacial resistivity is obtained directly after proper correction for flange effects.

Lieneweg, Udo↗
NASA NTRS1989

Systematic generation of multibody equations of motion suitable for recursive and parallel manipulation

The formulation of a method known as the joint coordinate method for automatic generation of the equations of motion for multibody systems is summarized. For systems containing open or closed kinematic loops, the equations of motion can be reduced systematically to a minimum number of second order differential equations. The application of recursive and nonrecursive algorithms to this formulation, computational considerations and the feasibility of implementing this formulation on multiprocessor computers are discussed.

Nikravesh, Parviz E.↗
NASA NTRS1990

Comparison between analytical models and finite-difference simulations in transmission-line tap resistors and L-type cross-Kelvin resistors

Approximate analytical models of the transmission-line tap resistor and the cross-Kelvin resistor are compared with computer-simulated pseudo-three-dimensional resistor network models. The analytical formulas are in good agreement with the simulations over a useful range of parameters and are readily applied to the extraction of the contact resistivity and the sheet resistances of the semiconducting layer under and outside the contacts. The extraction procedure, which is easily implemented on a personal computer, is carried out for the case of alloyed AuGeNi/GaAs contacts, illustrating the importance of (1) distinguishing between layer sheet resistance under and outside the contacts and (2) considering two-dimensional current flow in the semiconducting layer.

Scorzoni, Andrea↗