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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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OsCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexachloroosmium molecules.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
A combination of high-resolution powder diffraction techniques and solid-state NMR has been employed to explore the links between crystal structure, orbital ordering, and magnetism in three isostructural double perovskites containing transition metal ions with a 5d 1 configuration. In Ba 2 ZnReO 6 , both neutron and synchrotron X-ray powder diffraction data reveal a cubic-to-tetragonal transition at 23 K that breaks the degeneracy of the t 2g orbitals and leads to a pattern of orbital ordering that stabilizes magnetic ordering when the sample is cooled below 16 K. Similar behavior is observed in Ba 2 MgReO 6 , with an orbital ordering temperature of 33 K and a magnetic ordering temperature of 18 K. Prior theoretical works suggest that the pattern of orbital order seen in the P42/mnm space group is needed to stabilize the heavily canted antiferromagnetism of these compounds. Unfortunately, powder diffraction data is not sensitive enough to differentiate between the I4/mmm and P42/mnm structural models, as the distortions are too subtle to be unambiguously identified from either neutron or synchrotron X-ray powder diffraction methods. In contrast, both diffraction and 7 Li NMR data indicate that Ba 2 LiOsO 6 retains the cubic structure down to 1.7 K. The antiferromagnetic ground state and lack of any sign of orbital ordering in Ba 2 LiOsO 6 provide compelling evidence that the electronically driven tetragonal distortion seen in Ba2ZnReO6, and Ba2MgReO6 is intimately linked to the magnetic ordering seen in those compounds. The absence of magnetic reflections in high intensity neutron powder diffraction data collected on Ba 2 MgReO 6 strongly suggests ordering of multipolar moments on Re(VI), likely ferro-octupolar ordering.
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Kinesin spindle protein (KSP) inhibitors are one of the most promising anticancer agents developed in recent years. Herein, we report the synthesis of ispinesib-core pyridine derivative conjugates, which are potent KSP inhibitors, with half-sandwich complexes of ruthenium, osmium, rhodium, and iridium. Conjugation of 7-chloroquinazolin-4(3H)-one with the pyridine-2-ylmethylimine group and the organometallic moiety resulted in up to a 36-fold increased cytotoxicity with IC 50 values in the micromolar and nanomolar range also toward drug-resistant cells. All studied conjugates increased the percentage of cells in the G 2 /M phase, simultaneously decreasing the number of cells in the G 1 /G 0 phase, suggesting mitotic arrest. Additionally, ruthenium derivatives were able to generate reactive oxygen species (ROS); however, no significant influence of the organometallic moiety on KSP inhibition was observed, which suggests that conjugation of a KSP inhibitor with the organometallic moiety modulates its mechanism of action.
Ligand exchange reactions often impact our understanding of metal-based cancer drug prototype actions. Here we makein situmeasurements of metal distribution and speciation to show that these are limited for plecstatin analogues.
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We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.
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DEPRECATED. This repository was archived by the owner on Jun 30, 2026. It is now read-only. Open source implementation of some of the methods utilized by AI-Batt, a battery lifetime modeling and analysis toolkit provided by the National Laboratory of the Rockies (NLR). This software demonstrates the use of bi-level optimization and symbolic regression techniques to semi-autonomously identify algebraic models predicting the capacity fade of lithium-ion batteries during calendar aging. Modeling the degradation of batteries is a complex task, due to the difficulty in separating the time-dependent and time-independent factors impacting cell level degradation, across multiple data series with different numbers of measurements and/or data quality. Bi-level optimization enables model parameters to be optimized to either the entire data set or to individual data series, allowing statistical disambiguation of global behaviors (data series independent) and local behaviors (data series dependent). Symbolic regression is used to automatically search for optimal low-dimesional models predicting the variation of locally optimized parameters versus time-independent experimental variables from millions of possible models, resulting in a more accurate and repeatable model identification process than is possible by a manual search. The provided tools also implement cross-validation and bootstrap resampling schemes, empowering statistical model comparison/selection and quantification of model uncertainties. An example script replicates the results from the manuscript "Challenging Practices of Algebraic Battery Life Models through Statistical Validation and Model Identification via Machine-Learning", submitted to ECS. All code is written in MATLAB. Requires the Statistics and Machine Learning Toolbox. Contact Dr. Paul Gasper at Paul.Gasper@nlr.gov for any questions.
Vacuum thermionic work function for well-outgassed polycrystalline surfaces, noting techniques for accurate measurement of current, area and temperature values
The installation standards for the NASA Aerospace Safety Information System (NASIS) data base management system are presented. The standard approach to preparing systems documentation and the program design and coding rules and conventions are outlined. Included are instructions for preparing all major specifications and suggestions for improving the quality and efficiency of the programming task.
The systems overviews of the NASA Aerospace Safety Information System (NASIS) are presented. The overviews are directed toward informing management of a system's capabilities and requirements. The intent of the overviews is to introduce the system features to interested individuals. Each overview contains a description of the component's activities and roles in the overall system. The description includes charts and diagrams and a discussion of the performance requirements and growth potential of the module.
The data set specifications for the NASA Aerospace Safety Information System (NASIS) are presented. The data set specifications describe the content, format, and medium of communication of every data set required by the system. All relevant information pertinent to a particular set is prepared in a standard form and centralized in a single document. The format for the data set is provided.
The design specifications for the programs and modules within the NASA Aerospace Safety Information System (NASIS) are presented. The purpose of the design specifications is to standardize the preparation of the specifications and to guide the program design. Each major functional module within the system is a separate entity for documentation purposes. The design specifications contain a description of, and specifications for, all detail processing which occurs in the module. Sub-modules, reference tables, and data sets which are common to several modules are documented separately.
The retrieval command subsystem reference manual for the NASA Aerospace Safety Information System (NASIS) is presented. The output oriented classification of retrieval commands provides the user with the ability to review a set of data items for verification or inspection as a typewriter or CRT terminal and to print a set of data on a remote printer. Predefined and user-definable data formatting are available for both output media.
The message file for the NASA Aerospace Safety Information System (NASIS) is discussed. The message file contains all the message and term explanations for the system. The data contained in the file can be broken down into three separate sections: (1) global terms, (2) local terms, and (3) system messages. The various terms are defined and their use within the system is explained.