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At least 415 records · Page 23

All sources NASA NTRS DOE OSTI

NASA NTRS2011

Geostationary Microwave Sounders: Science, Applications and the Geostar Instrument Concept

Microwave atmospheric sounders have long provided some of the most imporant data for use in numerical weather prediction (NWP) and have played an important role in atmospheric weather and climate research. With 7 US satellites now carrying such sensors, we are in a 'golden age' of microwave remote sensing of the atmosphere. However, as this fleet ages and is replaced by a smaller number of new sensors in the coming yars, the main shortcoming of sensors in low Earth orbit -i.e. poor spacial and temporal converage and sampling - will become more apparent. Placing such sensors on geostationary satellites, enabling time-continuous views of large portions of the Earth disc, would solve this problem. but the GEO orbit is approximately 40 times higher than a typical LEO orbit, which requires antenna apertures also about 40 times larger than for LEO systems to maintain spatial resolution, and it has not been feasible to develop such systems. Recently, a solution to this problem has appeared in the form of aperture synthesis.

numerical weather prediction (NWP)↗

DOE OSTI2025

Discovery and Characterization of a Metastable Cubic Interstitial Nickel–Carbon System with an Expanded Lattice

Metastable, i.e., kinetically favored but thermodynamically not stable, interstitial solid solutions of carbon in iron are well-understood. Carbon can occupy the interstitial atoms of the host metal, altering its properties. Alloying of the host metal results in the stabilization of the FeC x phases, widening its application. Pure nickel finds niche applications, mainly focusing on catalysis, while nickel alloys are widely applied, e.g., in gas turbines, reactors, and seawater piping. Nickel carbide (Ni 3 C) is the well-known stable Ni–C system displaying a rhombohedral (R3̅c) crystal structure. Some reports describe an elusive cubic Ni–C system, observed during certain catalytic reactions occurring on nickel and formed by the occupation of the interstitials of the metal with carbon: to date, the stabilization and characterization of this phase have not been accomplished. Hereby, we report on the synthesis of a cubic metastable NiC x phase using chemical vapor deposition of methane on supported nickel nanoparticles. The structure was predicted by DFT/ReaxFF, synthesized and monitored with in situ time-resolved synchrotron XRD, and experimentally confirmed by Rietveld refinement and (S)TEM-EELS under ambient conditions. The results show an Fm3̅m phase with a lattice parameter of a = 3.749 ± 0.037 Å at room temperature, with the highest ever reported atomic percentage of carbon occupying the octahedral interstices of 23.1%, resulting in a NiC 0.3 phase. The degree of occupation of the interstitial voids by carbon can be controlled, enabling the tuning of the host metal’s d-spacing and composition, highlighting the applicability of this synthesis route for catalytic nanoparticle preparation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

Analysis and Synthesis of Tonal Aircraft Noise Sources

Fixed and rotary wing aircraft operations can have a significant impact on communities in proximity to airports. Simulation of predicted aircraft flyover noise, paired with listening tests, is useful to noise reduction efforts since it allows direct annoyance evaluation of aircraft or operations currently in the design phase. This paper describes efforts to improve the realism of synthesized source noise by including short term fluctuations, specifically for inlet-radiated tones resulting from the fan stage of turbomachinery. It details analysis performed on an existing set of recorded turbofan data to isolate inlet-radiated tonal fan noise, then extract and model short term tonal fluctuations using the analytic signal. Methodologies for synthesizing time-variant tonal and broadband turbofan noise sources using measured fluctuations are also described. Finally, subjective listening test results are discussed which indicate that time-variant synthesized source noise is perceived to be very similar to recordings.

Allen, Matthew P.↗

DOE OSTI2024

Direct HCN synthesis via plasma-assisted conversion of methane and nitrogen

Hydrogen cyanide (HCN) is synthesized from ammonia (NH 3 ) and methane (CH 4 ) at ~1200°C over a Pt catalyst. Ammonia synthesis entails several complex, highly emitting processes. Plasma-assisted HCN synthesis directly from CH 4 and nitrogen (N 2 ) could be pivotal for on-demand HCN production. Here, we evaluate the potential of dielectric barrier discharge (DBD) N 2 /CH 4 plasma for decentralized catalyst-free selective HCN production. We demonstrate a single-step conversion of methane and nitrogen to HCN with a 72% yield at <300°C. HCN is favored at low CH 4 concentrations with ethane (C 2 H 6 ) as the secondary product. We propose a first-principles microkinetic model with few electron impact reactions. The model accurately predicts primary product yields and elucidates that methyl radical (·CH 3 ) is a common intermediate in HCN and C 2 H 6 synthesis. Compared to current industrial processes, N 2 /CH 4 DBD plasma can achieve minimal CO 2 emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Polymer informatics: Current status and critical next steps

Artificial intelligence (AI) based approaches are beginning to impact several domains of human life, science and technology. Polymer informatics is one such domain where AI and machine learning (ML) tools are being used in the efficient development, design and discovery of polymers. Surrogate models are trained on available polymer data for instant property prediction, allowing screening of promising polymer candidates with specific target property requirements. Questions regarding synthesizability, and potential (retro)synthesis steps to create a target polymer, are being explored using statistical means. Data-driven strategies to tackle unique challenges resulting from the extraordinary chemical and physical diversity of polymers at small and large scales are being explored. Other major hurdles for polymer informatics are the lack of widespread availability of curated and organized data, and approaches to create machine-readable representations that capture not just the structure of complex polymeric situations but also synthesis and processing conditions. Methods to solve inverse problems, wherein polymer recommendations are made using advanced AI algorithms that meet application targets, are being investigated. As various parts of the burgeoning polymer informatics ecosystem mature and become integrated, efficiency improvements, accelerated discoveries and increased productivity can result. Here in this paper, we review emergent components of this polymer informatics ecosystem and discuss imminent challenges and opportunities.

36 MATERIALS SCIENCE↗

DOE OSTI2025

In Crystallo Photochemistry: Reimagining Synthetic Tractability with Transparent Single-Crystalline Flasks

Expanding the boundaries of synthetic tractability of what molecules can be synthesized and isolated is an eternal challenge for synthetic chemists. The development of new synthetic methods and strategies enables the properties and potential functions of novel molecular targets to be experimentally evaluated. In the context of catalysis, predictable synthetic strategies are often available to access kinetically persistent intermediates such as catalyst resting states. In contrast, synthesis and characterization of the reactive intermediates are often not possible due to the fleeting lifetimes of these species. In crystallo photochemistry combines single-crystal matrix isolation with cryogenic photochemistry to enable reactive intermediates to be synthesized under conditions in which they are persistent and can be (crystallographically) characterized. This Outlook highlights key achievements of in crystallo photochemistry as well as discusses opportunities and challenges that confront realization of the potential of in crystallo synthesis to redefine the boundaries of synthetic tractability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Structural basis for the calmodulin-mediated activation of eukaryotic elongation factor 2 kinase

Translation is a tightly regulated process that ensures optimal protein quality and enables adaptation to energy/nutrient availability. The α-kinase eukaryotic elongation factor 2 kinase (eEF-2K), a key regulator of translation, specifically phosphorylates the guanosine triphosphatase eEF-2, thereby reducing its affinity for the ribosome and suppressing the elongation phase of protein synthesis. eEF-2K activation requires calmodulin binding and autophosphorylation at the primary stimulatory site, T348. Biochemical studies predict a calmodulin-mediated activation mechanism for eEF-2K distinct from other calmodulin-dependent kinases. Here, we resolve the atomic details of this mechanism through a 2.3-Å crystal structure of the heterodimeric complex of calmodulin and the functional core of eEF-2K (eEF-2K TR ). This structure, which represents the activated T348-phosphorylated state of eEF-2K TR , highlights an intimate association of the kinase with the calmodulin C-lobe, creating an “activation spine” that connects its amino-terminal calmodulin-targeting motif to its active site through a conserved regulatory element.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1971

Information transfer satellite concept study. Volume 3: Appendices

Briefly reviewed are the various documents which supply background information for the information transfer satellite study. The sixteen papers reviewed are evaluated in terms of: (1) the category of service or demand being treated; (2) the extent to which information transfer predictions are quantified; (3) the degree to which the data supplied is adequate for the purposes of system synthesis; (4) some assessment as to the overall utility of the data presented in the paper.

Bergin, P.↗

NASA NTRS1989

Vibration signature analysis of multistage gear transmission

An analysis is presented for multistage multimesh gear transmission systems. The analysis predicts the overall system dynamics and the transmissibility to the gear box or the enclosed structure. The modal synthesis approach of the analysis treats the uncoupled lateral/torsional model characteristics of each stage or component independently. The vibration signature analysis evaluates the global dynamics coupling in the system. The method synthesizes the interaction of each modal component or stage with the nonlinear gear mesh dynamics and the modal support geometry characteristics. The analysis simulates transient and steady state vibration events to determine the resulting torque variations, speeds, changes, rotor imbalances, and support gear box motion excitations. A vibration signature analysis examines the overall dynamic characteristics of the system, and the individual model component responses. The gear box vibration analysis also examines the spectral characteristics of the support system.

Choy, F. K.↗

NASA NTRS1989

Vibration signature analysis of multistage gear transmission

Choy, F. K.↗

NASA NTRS1991

Nonlinear optical properties of organic materials: A theoretical study

Replacement of electronic switching circuits in computing and telecommunication systems with purely optical devices offers the potential for extremely high throughput and compact information processing systems. The potential application of organic materials containing molecules with large nonresonant nonlinear effects in this area have triggered intensive research during the last decade. Interest on this area was due to two facts: (1) that many organic materials show nonlinearities that are orders of magnitude larger than those of conventional inorganic materials such as lithium niobate and potassium dihydrogen phosphate; and (2) that organic materials show much flexibility in terms of molecular designs. Some of the desirable characteristics that these materials should have are that they be transparent to the frequency of the incident laser and its second or third harmonic, that they have a high damage threshold, and, in the case of second-order effects, that their crystal structure or molecular orientation be accentric. Since polymeric assemblages can enhance the nonlinear response of organic molecules severalfold, efforts have been directed toward the synthesis of thin films with interpenetrating lattices of electroactive molecules. The goal of this theoretical investigation is to predict the magnitude of the molecular polarizabilities of organic molecules that could be incorporated into films. These calculations are intended to become a powerful tool to assist material scientists in screening for the best candidates for optical applications. The procedure that was developed for the present calculations is based on the static-field approach, and is a modification to the method developed by Dewar and Stewart, 1984 for calculating molecular linear polarizabilities.

Cardelino, Beatriz H.↗

NASA NTRS1992

Understanding crystallinity in aromatic polyimides

Aromatic polyimides are a class of polymers that show remarkable thermal stability, strength, and toughness. These properties make them attractive candidates for use in high-performance carbon fiber composites for airborne and spaceborne structural components. Our research centered on the development of an understanding of the underlying process of crystallite formation in a particular class of aryl polyimides for which there are some x-ray crystallographic data available. The ultimate aim of the project is to be able to develop a model sufficiently flexible to be able, on the basis of the chemical structure of a polymer in this class, to predict: (1) whether it will be prone to form crystallites; (2) crystallographic features of the crystallites; and (3) synthesis and/or processing conditions that will be favorable or unfavorable to crystallite formation. This will provide guidance to the laboratory chemists in their choice of candidate polymers and processing methods.

Celarier, Edward A.↗

DOE OSTI2021

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural network models that require only the molecular graph as inputs. Our models are trained on a new database of solvation energies for 130,258 molecules taken from the QM9 dataset computed in five solvents (acetone, ethanol, acetonitrile, dimethyl sulfoxide, and water) via an implicit solvent model. Our best model achieves a mean absolute error of 0.5 kcal/mol for molecules with nine or fewer non-hydrogen atoms and 1 kcal/mol for molecules with between 10 and 14 non-hydrogen atoms. We make the entire dataset of 651,290 computed entries openly available and provide simple web and programmatic interfaces to enable others to run our solvation energy model on new molecules. This model calculates the solvation energies for molecules using only the SMILES string and also provides an estimate of whether each molecule is within the domain of applicability of our model. We envision that the dataset and models will provide the functionality needed for the rapid screening of large chemical spaces to discover improved molecules for many applications.

25 ENERGY STORAGE↗

NASA NTRS1983

Integrated pilot - Optimal augmentation synthesis for complex flight vehicles: Experimental validation

The purpose of this work is to present an experimental validation via fixed-base simulation of analytical methods for predicting handling qualities of flight vehicles. Different augmented dynamics are considered and analytical predictions of performance and pilot rating obtained. A flight simulation is then performed and comparison between experiment and theoretical data is shown.

Innocenti, M.↗

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 OSTI2020

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

Reaction times, activation energies, branching ratios, yields, and many other quantitative attributes are important for precise organic syntheses and generating detailed reaction mechanisms. Often, it would be useful to be able to classify proposed reactions as fast or slow. However, quantitative chemical reaction data, especially for atom-mapped reactions, are difficult to find in existing databases. Therefore, we used automated potential energy surface exploration to generate 12,000 organic reactions involving H, C, N, and O atoms calculated at the ω B97X-D3/def2-TZVP quantum chemistry level. We report the results of geometry optimizations and frequency calculations for reactants, products, and transition states of all reactions. Additionally, we extracted atom-mapped reaction SMILES, activation energies, and enthalpies of reaction. We believe that this data will accelerate progress in automated methods for organic synthesis and reaction mechanism generation—for example, by enabling the development of novel machine learning models for quantitative reaction prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ecological strategies of microbes: Thinking outside the triangle

Abstract I asked whether Grime's triangle of competitive, stress tolerance and ruderal ecological strategies—which was originally developed for plants—applies to microbes. I conducted a synthesis of empirical studies that tested relationships among microbial traits presumed to define the competitive, stress tolerance and ruderal, and other ecological strategies. There was broad support for Grime's triangle. However, the ecological strategies were inconsistently linked to shifts in microbial communities under environmental changes like nitrogen and phosphorus addition, warming, drought, etc. We may be missing important ecological strategies that more closely influence microbial community composition under shifting environmental conditions. We may need to start by documenting changes in microbial communities in response to environmental conditions at fine spatiotemporal scales relevant for microbes. We can then develop empirically based ecological strategies, rather than modifying those based on plant ecology. Synthesis . Microbes appear to sort into similar ecological strategies as plants. However, these microbial ecological strategies do not consistently predict how community composition will shift under environmental change. By starting ‘from the ground up’, we may be able to delineate ecological strategies more relevant for microbes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1981

Numerical and classical analysis of V/STOL aircraft using selected propulsion systems

The development needed for the evolution of selected V/STOL research vehicles into optimized antisubmarine warfare (ASW) aircraft configurations, using numerical procedures and traditional analytical methods, has been examined. Three propulsion systems, which represent state-of-the-art development aimed at solving the thrust-vectoring and attitude-control problems of V/STOL aircraft, are analyzed. The use of NASA computer programs for aircraft synthesis (ACSYNT), and for optimizing configurations (COMMIN), coupled with contractor-supplied propulsion system data provides for accurate performance prediction of the selected ASW configurations. Particular emphasis on the transition phase between the research vehicle and the optimized configuration demonstrates the strengths and weaknesses of using generic research aircraft instead of building prototypes to demonstrate new technology

Wilson, S. B., III↗