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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Watching Excited State Dynamics with Optical and X-ray Probes: The Excited State Dynamics of Aquocobalamin and Hydroxocobalamin

Femtosecond time-resolved X-ray absorption (XANES) at the Co K-edge, X-ray emission (XES) in the Co Kβ and valence-to-core regions, and broadband UV–vis transient absorption are combined to probe the femtosecond to picosecond sequential atomic and electronic dynamics following photoexcitation of two vitamin B12 compounds, hydroxocobalamin and aquocobalamin. Polarized XANES difference spectra allow identification of sequential structural evolution involving first the equatorial and then the axial ligands, with the latter showing rapid coherent bond elongation to the outer turning point of the excited state potential followed by recoil to a relaxed excited state structure. Time-resolved XES, especially in the valence-to-core region, along with polarized optical transient absorption suggests that the recoil results in the formation of a metal-centered excited state with a lifetime of 2–5 ps. In conclusion, this combination of methods provides a uniquely powerful tool to probe the electronic and structural dynamics of photoactive transition-metal complexes and will be applicable to a wide variety of systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

nmrrr : A Reproducible Workflow for Binning and Visualizing NMR Spectra From Environmental Samples

Nuclear magnetic resonance (NMR) spectroscopy is a useful tool for detection and identification of molecular structural information, with increasing applications in environmental sciences. NMR instrument outputs are however heterogeneous and require extensive post-processing, creating barriers to their use and application by non-specialists. Here, we report on a new open-source R package, nmrrr, that processes and visualizes spectral data obtained from one-dimensional solution-state and solid-state NMR experiments; the package also performs relevant calculations commonly applied in natural organic matter communities, such as computing the relative abundance of various functional groups. We document the package's installation, dependencies, and functions; and provide a standard workflow for processing NMR data. This package is currently available on CRAN and GitHub, and community contributions are welcome.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors

We report the identification of three structurally diverse compounds – compound 4, GC376, and MAC-5576 – as inhibitors of the SARS-CoV-2 3CL protease. Structures of each of these compounds in complex with the protease revealed strategies for further development, as well as general principles for designing SARS-CoV-2 3CL protease inhibitors. These compounds may therefore serve as leads for the basis of building effective SARS-CoV-2 3CL protease inhibitors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Femtosecond stimulated Raman spectro-microscopy for probing chemical reaction dynamics in solid-state materials

Femtosecond stimulated Raman spectroscopy (FSRS) is a chemically specific vibrational technique that has the ability to follow structural dynamics during photoinduced processes such as charge transfer on the ultrafast timescale. FSRS has a strong background in following structural dynamics and elucidating chemical mechanisms; however, its use with solid-state materials has been limited. As photovoltaic and electronic devices rely on solid-state materials, having the ability to track the evolving dynamics during their charge transfer and transport processes is crucial. Following the structural dynamics in these solid-state materials will lead to the identification of specific chemical structures responsible for various photoinduced charge transfer reactions, leading to a greater understanding of the structure–function relationships needed to improve upon current technologies. Furthermore, isolating the specific nuclear motions and molecular structures that drive a desired physical process will provide a chemical blueprint, leading to the rational design and fabrication of efficient electronic and photovoltaic devices. In this perspective, we discuss technical challenges and experimental developments that have facilitated the use of FSRS with solid-state samples, explore previous studies that have identified structure–function relationships in charge transfer reactions, and analyze the future developments that will broaden and advance the field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Simulations of vertical displacement oscillatory modes and global Alfvén Eigenmodes in JET geometry

Vertical Displacement Oscillatory Modes (VDOM), with frequency in the Alfvén range, are natural modes of oscillation of magnetically confined laboratory plasmas with elongated cross-section. These axisymmetric modes arise from the interaction between the plasma current, which is in equilibrium with currents flowing in external coils, and perturbed currents induced on a nearby conducting wall. The restoring force exerted by these perturbed currents on the vertical motion of the plasma column leads to its oscillatory behavior. An analytic model for VDOM was proposed based on an idealized 'straight tokamak' equilibrium with uniform equilibrium current density. This article introduces the first numerical simulations of VDOM in a realistic JET tokamak configuration, using the extended-MHD code NIMROD and drawing comparisons with Global Alfvén Eigenmodes (GAE). The results show qualitative agreement with analytic predictions regarding mode frequency and radial structure, supporting the identification of VDOM as a fundamental oscillation mode in tokamak plasmas. VDOM and GAE are modeled in a representative JET discharge, where axisymmetric perturbations with toroidal mode number n = 0 driven unstable by fast ions were observed. The two modes are examined separately using a forced oscillator within the NIMROD code, which enables a comparison of their characteristics and helps identify the experimentally observed mode possibly as a GAE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Material characterization techniques are widely used to characterize the physical and chemical properties of materials at the nanoscale and, thus, play central roles in material scientific discoveries. However, the large and complex datasets generated by these techniques often require significant human effort to interpret and extract meaningful physicochemical insights. Artificial intelligence (AI) techniques such as machine learning (ML) have the potential to improve the efficiency and accuracy of surface analysis by automating data analysis and interpretation. In this perspective paper, we review the current role of AI in surface analysis and discuss its future potential to accelerate discoveries in surface science, materials science, and interface science. We highlight several applications where AI has already been used to analyze surface analysis data, including the identification of crystal structures from XRD data, analysis of XPS spectra for surface composition, and the interpretation of TEM and SEM images for particle morphology and size. We also discuss the challenges and opportunities associated with the integration of AI into surface analysis workflows. These include the need for large and diverse datasets for training ML models, the importance of feature selection and representation, and the potential for ML to enable new insights and discoveries by identifying patterns and relationships in complex datasets. Most importantly, AI analyzed data must not just find the best mathematical description of the data, but it must find the most physical and chemically meaningful results. In addition, the need for reproducibility in scientific research has become increasingly important in recent years. The advancement of AI, including both conventional and the increasing popular deep learning, is showing promise in addressing those challenges by enabling the execution and verification of scientific progress. By training models on large experimental datasets and providing automated analysis and data interpretation, AI can help to ensure that scientific results are reproducible and reliable. Although integration of knowledge and AI models must be considered for the transparency and interpretability of models, the incorporation of AI into the data collection and processing workflow will significantly enhance the efficiency and accuracy of various surface analysis techniques and deepen our understanding at an accelerated pace.

Materials Science↗
DOE OSTI2020

Biochemical basis for the regulation of biosynthesis of antiparasitics by bacterial hormones

Diffusible small molecule microbial hormones drastically alter the expression profiles of antibiotics and other drugs in actinobacteria. For example, avenolide (a butenolide) regulates the production of avermectin, derivatives of which are used in the treatment of river blindness and other parasitic diseases. Butenolides and γ-butyrolactones control the production of pharmaceutically important secondary metabolites by binding to TetR family transcriptional repressors. Here, we describe a concise, 22-step synthetic strategy for the production of avenolide. We present crystal structures of the butenolide receptor AvaR1 in isolation and in complex with avenolide, as well as those of AvaR1 bound to an oligonucleotide derived from its operator. Biochemical studies guided by the co-crystal structures enable the identification of 90 new actinobacteria that may be regulated by butenolides, two of which are experimentally verified. These studies provide a foundation for understanding the regulation of microbial secondary metabolite production, which may be exploited for the discovery and production of novel medicines.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

Structural model optimization using statistical evaluation

The results of research in applying statistical methods to the problem of structural dynamic system identification are presented. The study is in three parts: a review of previous approaches by other researchers, a development of various linear estimators which might find application, and the design and development of a computer program which uses a Bayesian estimator. The method is tried on two models and is successful where the predicted stiffness matrix is a proper model, e.g., a bending beam is represented by a bending model. Difficulties are encountered when the model concept varies. There is also evidence that nonlinearity must be handled properly to speed the convergence.

Collins, J. D.↗
NASA NTRS1973

Thermal-dynamic modeling study

Study provides basic information for designing models and conducting thermal-dynamic structural tests. Factors considered are development and interpretation of thermal-dynamic structural scaling laws; identification of major problem areas; and presentation of model fabrication, instrumentation, and test procedures.

Ojalvo, I. U.↗
NASA NTRS1974

Thailand national programme of the Earth Resources Technology Satellite

The author has identified the following significant results. Intensive interpretation of ERTS-1 scenes covering agricultural regions near Bangkok, backed up by ground surveys and low altitude reconnaissance flights, has established that the major agricultural crops of Thailand can be positively differentiated, and in most cases identified, after some experience has been gained, by examination of ERTS-1 imagery. A country-wide survey of remaining forest cover will be completed during 1974. MSS band 5 and band 7 and white positive transparencies were found to be the most desirable medium for identification of geological structure. The Royal Irrigation Department conducted a pilot study to examine the possibility of determining water reservoir capacity from surface area measurements derived from ERTS-1 images.

Cheosakul, P.↗
NASA NTRS1983

Techniques for assessment of ascent aerodynamic characteristics of the space shuttle launch system

In order to investigate the impact of ascent element aerodynamics on the flight constraints of the Space Shuttle, a system of programs was developed which allowed the assessment of wind-tunnel data, the extraction of aerodynamic coeffients, the identification of critical structural load indicators and their margins, the calculation of mission-unique shaping parameters and the evaluation of prelaunch wind measurements.

Leahy, K. S.↗
NASA NTRS1985

Optical observations of the AMPTE artificial comet and magnetotail barium releases

The first AMPTE artificial comet was observed with a low light level television camera operated aboard the NASA CV990 flying out of Moffett Field, California. The comet head, neutral cloud, and comet tail were all observed for four minutes with an unifiltered camera. Brief observations at T + 4 minutes through a 4554A Ba(+) filter confirmed the identification of the structures. The ion cloud expanded along with the neutral cloud at a rate of 2.3 km/sec (diameter) until it reached a final diameter of approx. 170 km at approx. T + 90 s. It also drifted with the neutral cloud until approx. 165 s. By T + 190 s it had reached a steady state velocity of 5.4 km/sec southward. A barium release in the magnetotail was observed from the CV990 in California, Eagle, Alaska, and Fairbanks, Alaska. Over a twenty-five minute period, the center of the barium streak drifted southward (approx. 500 m/sec), upward (24 km/sec) and eastward (approx 1 km/sec) in a nonrotating reference frame. An all-sky TV at Eagle showed a single auroral arc in the far North during this period.

Hallinan, T. J.↗
NASA NTRS1986

A study of methods to predict and measure the transmission of sound through the walls of light aircraft

Several research investigations are discussed. The development of a numerical/empirical noise source identification procedure using boundary element techniques, the identification of structure-borne paths using structural intensity and finite element methods, the development of a design optimization numerical procedure to be used to study active noise control in three-dimensional geometries, and the measurement of the dynamic properties of acoustical foams and the incorporation of these properties in models governing three-dimensional wave propagation in foams are discussed.

Bernhard, R. J.↗
NASA NTRS1986

A procedure for calculating the damping in multi-element space structures

A procedure for analyzing the damping in a multielement space structure connected by joints is described, in which distributed material damping and discrete nonlinear joint properties are incorporated into a linear analysis. The procedure involves four steps: (1) creation of a linear undamped finite element model; (2) experimental measurements of the transient response of a truss member in free fall tests to obtain material damping properties; with these properties incorporated into a linear damped finite element model of the structure; (3) the identification of the nonlinear joint properties using the force-state mapping technique; and (4) linearization of the identified nonlinear components, which are then incorporated into the linear damped model to create the linearized damped finite element model.

Crawley, E. F.↗
NASA NTRS1987

Current review of the Jupiter, Saturn, and Uranus ionospheres

The ionospheres of the major planets Jupiter, Saturn, and Uranus are reviewed in light of Pioneer and Voyager observations. Some refinements to pre-Voyager theoretical models are required to explain the results, most notably the addition of significant particle ionization from 'electroglow' and auroral processes and the need for additional chemical loss of protons via charge exchange reactions with water. Water from the Saturn rings has been identified as a major modifier of the Saturn ionosphere and water influx from satellites and/or meteorites may also be important at Jupiter and Uranus as well, as evidenced by the observed ionospheric structure and the identification of cold stratospheric carbon monoxide at Jupiter.

Waite, J. H., Jr.↗
NASA NTRS1988

Ariane 5 verification and associated test facilities

The philosophy of verification tests of the Ariane 5 launcher program is already established. It corresponds to the development and the ground and flight qualification phases for both unmanned and manned launches. The different types of test are outlined for the system, booster, main core and upper structures, allowing the identification of the associated test facilities which are described.

Vedrenne, M.↗
NASA NTRS1989

The geological record of life 3500 Ma ago: Coping with the rigors of a young earth during late accretion

Thin cherty sedimentary layers within the volcanic portions of the 3,500 to 3,300 Ma-old Onverwacht and Fig Tree Groups, Barberton Greenstone belt, South Africa, and Warrawoona Group, eastern Pilbara Block, Western Australia, contain an abundant record of early Archean life. Five principal types of organic and probably biogenic remains and or structures can be identifed: stromatolites, stromatolite detritus, carbonaceous laminite or flat stromalite, carbonaceous detrital particles, and microfossils. Early Archean stromatolites were reported from both the Barberton and eastern Pilbara greenstone belts. Systematic studies are lacking, but two main morphological types of stromatolites appear to be represented by these occurrences. Morphology of the stromalites is described. Preserved early Archean stromatolites and carbonaceous matter appear to reflect communities of photosynthetic cyanobacteria inhabiting shallow, probably marine environments developed over the surfaces of low-relief, rapidly subsiding, simatic volcanic platforms. The overall environmental and tectonic conditions were those that probably prevailed at Earth's surface since the simatic crust and oceans formed sometime before 3,800 Ma. Recent studies also suggest that these early Archean sequences contain layers of debris formed by large-body impacts on early Earth. If so, then these early bacterial communities had developed strategies for coping with the disruptive effects of possibly globe-encircling high-temperature impact vapor clouds, dust blankets, and impact-generated tsunamis. It is probable that these early Archean biogenic materials represent organic communities that evolved long before the beginning of the preserved geological record and were well adapted to the rigors of life on a young, volcanically active Earth during late bombardment. These conditions may have had parallels on Mars during its early evolution.

Lowe, Donald R.↗
NASA NTRS1989

The large-scale distribution of galaxies

The spatial distribution of galaxies in the universe is characterized on the basis of the six completed strips of the Harvard-Smithsonian Center for Astrophysics redshift-survey extension. The design of the survey is briefly reviewed, and the results are presented graphically. Vast low-density voids similar to the void in Bootes are found, almost completely surrounded by thin sheets of galaxies. Also discussed are the implications of the results for the survey sampling problem, the two-point correlation function of the galaxy distribution, the possibility of detecting large-scale coherent flows, theoretical models of large-scale structure, and the identification of groups and clusters of galaxies.

Geller, Margaret J.↗