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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Adsorption Properties of Au−Ni Surface Alloys with a Nonstoichiometric Moiré Structure: A Density Functional Theory Study

Due to the large lattice mismatch between gold and nickel, gold–nickel surface alloys can form unique nonstoichiometric overlayer structures characterized by a moiré pattern and subsurface defects. For this work, we performed density functional theory (DFT) calculations to study the adsorption of molecular oxygen, atomic hydrogen, and atomic carbon on a gold–nickel(111) surface alloy with 0.46 monolayer gold randomly distributed in the surface layer. We observed six distinct adsorption structures for molecular oxygen characterized by intramolecular stretching frequencies of <700, 729, 795, 857, 929, and 1004 cm –1 , which describe well the experimentally observed high-resolution electron energy-loss spectra. Surface atomic hydrogen adsorption is associated with adsorbate–surface modes in the ∼1000 cm –1 range, while subsurface hydrogen can have features as low as ∼400 cm –1 . We observed a unique adsorption structure for atomic carbon inside the surface dislocation loop defect, which explains the experimentally observed low carbon-surface mode at ∼340 cm –1 . Our study sheds light on the unique adsorption properties of the gold–nickel surface alloys and helps with rationalizing vibrational frequency experimental studies for this system.

adsorption↗
NASA NTRS2018

Software Development and Testing Support for the Avionics Systems Telemetry Tool Suite

The Customer Avionics Interface Development and Analysis (CAIDA) team helps to provide modeling and simulation software for the verification of the Launch Control System (LCS). With a new iteration of telemetry tools being developed, extensive work must be done to ensure features are implemented in an efficient manner. The authors worked to develop new functionalities in the telemetry tools, update documentation, and perform various tests on the CAIDA Advanced Telemetry Tool (CATT). This was accomplished with Python through built-in library frameworks. In addition, work needed to be performed to set up a training document for new engineers and interns joining the team in the future. The outcome of this internship was the completion of several new features, unit and functional tests on CATT, thorough documentation, and a developer’s guide to programming under CAIDA.

Negron-Martinez, Antonio Jose↗
DOE OSTI2022

Improving Rare-Earth Mineral Separation with Insights from Molecular Recognition: Functionalized Hydroxamic Acid Adsorption onto Bastnäsite and Calcite

Enhancing the separation of rare-earth elements (REEs) from gangue materials in mined ores requires an understanding of the fundamental interactions driving the adsorption of collector ligands onto mineral interfaces. In this work, we examine five functionalized hydroxamic acid ligands as potential collectors for the REE-containing bastnäsite mineral in froth flotation using density functional theory calculations and a suite of surface-sensitive analytical spectroscopies. These include vibrational sum frequency generation, attenuated total reflectance Fourier transform infrared, Raman, and X-ray photoelectron spectroscopies. Differences in the chemical makeup of these ligands on well-defined bastnäsite and calcite surfaces allow for a systematic relationship connecting the structure to adsorption activity to be framed in the context of interfacial molecular recognition. Here we show how the intramolecular hydrogen bonding of adsorbed ligands requires the inclusion of explicit water solvent molecules to correctly map energetic and structural trends measured by experiments. We anticipate that the results and insights from this work will motivate and inform the design of improved flotation collectors for REE ores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

The power of cross-functional teams in driving total quality

Garrett Canada, a Division of Allied-Signal Aerospace Canada, has been a member of the Canadian aerospace industry for 40 years. Although Garrett Canada has always been a profitable division with a solid market share, the changing and turbulent business environment and globalization of the aerospace industry has created new demands and challenges. The marketplace is demanding faster introduction of new products, as well as shorter leadtimes for repairs and spares. It was recognized that reducing cycle times for new products and for ongoing production would not only satisfy our customers, it would also enhance our business performance through reduced inventories, lower past due, and more responsiveness to change. It was evident that drastic function changes were required if we were to maintain our position as a premier aerospace supplier. The challenge was to convert a stable, somewhat slow-paced work environment with strong functional boundaries into a boundaryless world class team functioning in a total quality environment and focused on customer satisfaction. Complete and uncompromised customer satisfaction has become our driving force, with Total Quality being our engine to continuously improve our processes and increase our speed. The way in which this transition has been brought about is the subject of this presentation.

Mcclung, Tim M.↗
NASA NTRS2022

Model for Dielectric Constant of Seawater based on L-band Measurements with Conductivity by Definition

This article reports an improvement in the model for the dielectric constant of seawater used to fit laboratory measurements of the dielectric constant at the L-band. The new model (dielectric constant as a function of salinity, temperature, and frequency) is based on the response of a polar molecule proposed by Debye and fits the same measurement as reported in earlier work but uses a functional form for conductivity, σ(S,T) , that is given by the definition of salinity. The new version of this model fits the data well and has the advantages that the relaxation time constant is allowed to be a function of temperature and salinity and is well behaved when extrapolated to high salinities.

L-band↗
DOE OSTI2020

Optical absorption in polycrystalline PETN, RDX, HMX, CL-20 and HNS and its possible effect on exploding bridgewire detonator function

Exploding bridgewire (EBW) detonators work by bursting a thin conducting wire as a result of a high voltage discharge. This process is known to produce a strong UV emission. In this work, the roles of optical absorption, photochemistry, shock sensitivity, and impact sensitivity are assessed with respect to the relative roles each plays in the operation of an EBW detonator. The optical absorptivity and penetration depth have been measured using dilute polycrystalline samples of PETN, RDX, HMX, CL-20 and HNS in KBr between 190 and 1100 nm. The results show strong absorption at UV wavelengths with a gradual decline at longer ones. It is found that while strong UV absorption appears to be necessary, it is not sufficient to make an effective EBW detonator.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3

Sodium niobate (NaNbO 3 or NN) is described as “the most complex perovskite system,” which exhibits transitions between, as well as coexistence of, several ferroelectrics (FE) and antiferroelectric (AFE) phases at different temperatures. Recently, solid solutions of NN with stabilized AFE phases(s) have gained attention for energy-related applications, such as high-density energy storage and electrocaloric cooling. A better understanding of the atomic mechanisms responsible for AFE/FE phase transitions in NaNbO 3 can enable a more rational design of its solid-solution systems with tunable functional properties. In this work, we have investigated changes in the average and local atomic structure of NN using a combination of x-ray/neutron diffraction and neutron pair-distribution function (PDF) analyses. The Rietveld refinement of the x-ray/neutron-diffraction patterns indicates a coexistence of the FE Q (P2 1 ma) and AFE P (Pbma) phases in the temperature range of 300 K ≤ T ≤ 615K, while PDF analysis indicated that the local structure (r < 8Å) is better described by a P2 1 ma symmetry. Above 615 K, the average structure transitions to an AFE R phase (Pmmn or Pnma), while PDF analysis shows an increased disordering of the octahedral distortions and Na displacements at the local scale. These results indicate that the average P/Q/R phase transitions in NN can be described as a result of complex ordering of distorted octahedral tilts at the nanoscale and off-centered displacements of the Na atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Spacesuit guidebook

This guidebook is designed to supplement the Spacesuit wall chart (WAL-114) published by the Education Affairs Division, January 1990. The wall chart depicts Astronaut Bruce McCandless on his historic first untethered spacewalk using the manned maneuvering unit. He flew on Shuttle mission 41-B, and ventured 100 meters for the Shuttle's cargo bay and returned safely. This guidebook explains in depth the elements depicted on the wall chart in see-through and cut-away perspectives. Together the wall chart and guidebook show as well as explain the inside workings of the spacesuit and its various components. Forty separate elements are identified with an accompanying numerical legend. Those elements are further explained in this guidebook along with their functions and how they work in relation to other elements. Additional chapters discuss essential components of the spacesuit such as the primary life support system and the manned maneuvering unit, and the method for donning the spacesuit.

Source record↗
DOE OSTI2023

Fast approximation to supershell partition functions: Explicit forms of the coefficients

In a previous work, we derived a formula for supershell partition functions, which are the cornerstone of the Super-Transition-Array approach to radiative-opacity calculations. The new expression takes the form of a functional of the distribution of energies within the supershell and allows for fast and accurate computations, truncating the number of terms in the expansion. The latter involves coefficients (denoted Γ $k$ ) for which we obtained a recursion relation. In the present short paper, as a complement of the previous one, we give an explicit formula for the coefficients Γ $k$ . Another recursion relation is also provided, as well as an alternative expression involving Bell polynomials. In conclusion, the connections with cycle indexes of permutation groups and with elementary symmetric polynomials are outlined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Root-N Krylov-space correction vectors for spectral functions with the density matrix renormalization group

In this work, we propose a method to compute spectral functions of generic Hamiltonians using the density matrix renormalization group (DMRG) algorithm directly in the frequency domain, based on a modified Krylov-space decomposition to compute the correction vectors. Our approach entails the calculation of the root-N (N=2 is the standard square root) of the Hamiltonian propagator using Krylov-space decomposition and repeating this procedure N times to obtain the actual correction vector. We show that our method greatly alleviates the burden of keeping a large bond dimension at large target frequencies, a problem found with conventional correction-vector DMRG, whereas achieving better computational performance at large N. We apply our method to spin and charge spectral functions of t-J and Hubbard models in the challenging two-leg ladder geometry and provide evidence that the root-N approach reaches a much improved spectral resolution compared to the conventional correction vector.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermodynamic and Kinetic Roles of H2 in Structure Evolution of Urchin-like Co: A density functional theory study

Small gas molecules working as good capping agents play important roles in controlling the morphologies and surface structures of the metal nanocrystals. In present work, the thermodynamic and kinetic roles of H2 molecule played on the morphology of Co nanocrystal were systematically studied based on density functional theory (DFT). The Gibbs surface free energies (?) of Co(100), Co(110) and Co(111) under different hydrogen surface coverages were investigated by ab initio thermodynamics, based on which i) the phase diagrams of stable H coverage on each plane were obtained; ii) the morphology evolutions of the Co nanocrystals with various surface hydrogen coverages were further predicted by Wulff construction. It was revealed that addition of H2 could change the facet stability generating diverse morphological Co nucleus. The kinetic role of H2 was further explored by DFT during adatom Co surface diffusions under different H coverages (?H), which suggested that except for Co(100) at ?H of 0.56 ML, the surface H would hinder Co surface diffusions. The projected density of state (PDOS) gave a deeper insight that the electronic structures of the Co adatom could be alerted by addition of the surface H, which thereby affected its surface diffusion ability. X. Wang, N. Liu, Q. Zhang, X. Liang, and B. Chen were financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, and 91534201). D. Mei was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the facility user proposal grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

Nanocrystal Co, Surface free energy, Surface diffu↗
DOE OSTI2024

BioCARS: Synchrotron facility for probing structural dynamics of biological macromolecules

A major goal in biomedical science is to move beyond static images of proteins and other biological macromolecules to the internal dynamics underlying their function. This level of study is necessary to understand how these molecules work and to engineer new functions and modulators of function. Stemming from a visionary commitment to this problem by Keith Moffat decades ago, a community of structural biologists has now enabled a set of x-ray scattering technologies for observing intramolecular dynamics in biological macromolecules at atomic resolution and over the broad range of timescales over which motions are functionally relevant. Many of these techniques are provided by BioCARS, a cutting-edge synchrotron radiation facility built under Moffat leadership and located at the Advanced Photon Source at Argonne National Laboratory. BioCARS enables experimental studies of molecular dynamics with time resolutions spanning from 100 ps to seconds and provides both time-resolved x-ray crystallography and small- and wide-angle x-ray scattering. Structural changes can be initiated by several methods—UV/Vis pumping with tunable picosecond and nanosecond laser pulses, substrate diffusion, and global perturbations, such as electric field and temperature jumps. Studies of dynamics typically involve subtle perturbations to molecular structures, requiring specialized computational techniques for data processing and interpretation. In this review, we present the challenges in experimental macromolecular dynamics and describe the current state of experimental capabilities at this facility. As Moffat imagined years ago, BioCARS is now positioned to catalyze the scientific community to make fundamental advances in understanding proteins and other complex biological macromolecules.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1982

Precise time and time interval users, requirements and specifications

The functional areas of application of Precise Time and Time Interval (PTTI) were considered and expanded. A comprehensive overview of the PTTI requirements and applications would provide an opportunity for individuals working in a specific functional area. Mutual problems, requirements, applications or successes shared by those in other functional areas were studied. Based upon the results of a two year study a compendium of PTTI requirements, applications and the means of meeting the requirements among Department of Defense components, other government agencies and major commercial users was compiled and is presented. It was found that the planning process for PTTI support for new acquisitions or new programs was less than a well defined, coordinated process. The processes are described in general terms and a generic model for requirements determination and subsequent coordination which may enhance the planning process and introduce cost benefits to the program is also presented.

Bowser, J. R.↗
DOE OSTI2024

High Selectivity Reactive Carbon Dioxide Capture over Zeolite Dual-Functional Materials

Reactive carbon dioxide capture (RCC) is a process where carbon dioxide (CO 2 ) is captured from a mixed gas stream (such as air) and converted to products without first performing a separation step to concentrate the CO 2 . Here, in this work, zeolite dual-functional materials (ZFMs) are introduced and evaluated for simulated RCC. The studied ZFMs feature high surface area, crystalline, microporous zeolite faujasite (FAU) as the support. Sodium oxide (“Na 2 O”) is impregnated as an effective capture agent capable of scavenging low concentration CO 2 (1,000 ppm). Exchanged and impregnated sodium on FAU chemisorbs CO 2 as carbonates and bicarbonates but does not promote the conversion of sorbed CO 2 to products when heated in hydrogen. The addition of Ru promotes the formation of formates, while the addition of Pt generates carbonyl surface species when heated in hydrogen. The active metal then promotes extremely high selectivity for CO 2 hydrogenation to either methane on Ru catalyst (~150 °C) or carbon monoxide on Pt catalyst (~200 °C) when heated in reducing atmospheres.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Equilibrium vapor pressure properties for absorbent and adsorbent materials

Sorption devices are important tools for the efficient utilization of fuels and waste heat. Amid a tremendous diversity of cycles and applications, all sorption systems have an equilibrium vapor pressure that depends on the sorbent temperature and composition. The vapor pressure properties of working fluids are reported in the literature in a variety of ways, which impedes wide-ranging cross comparisons or screening studies for novel applications. This work compiles equilibrium vapor pressure properties for 123 liquid absorbents with 31 absorbates and 139 solid adsorbents with 16 adsorbates. The adsorption pairs are represented with six functional forms. Additionally, most of the absorption pairs are represented with 10 functional forms, plus several that are represented with custom empirical equations. Because the functional forms used in the literature vary widely, in this work each functional form was generalized. This paper is designed to facilitate comparisons of working fluid properties for screening studies, provide a quick reference to existing research, and present a framework for standardizing the reportage of vapor pressure equilibrium data for existing and future working pairs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Efficient numerical method for evaluating normal and anomalous time-domain equilibrium Green's functions in inhomogeneous systems

In this work we develop EPOCH (equilibrium propagator by orthogonal polynomial chain), a computationally efficient method to calculate the time-dependent equilibrium Green's functions, including the anomalous Green's functions of superconductors, to capture the time evolution in large inhomogeneous systems. The EPOCH method generalizes the Chebyshev wave-packet propagation method from quantum chemistry and efficiently incorporates the Fermi-Dirac statistics that is needed for equilibrium quantum condensed matter systems. The computational cost of EPOCH scales only linearly in the system degrees of freedom, generating an extremely efficient algorithm also for very large systems. We demonstrate the power of the EPOCH method by calculating the time evolution of an excitation near a superconductor–normal metal interface in two and three dimensions, capturing transmission as well as normal and Andreev reflections.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Heterologous expression of a fully active Azotobacter vinelandii nitrogenase Fe protein in Escherichia coli

ABSTRACT The functional versatility of the Fe protein, the reductase component of nitrogenase, makes it an appealing target for heterologous expression, which could facilitate future biotechnological adaptations of nitrogenase-based production of valuable chemical commodities. Yet, the heterologous synthesis of a fully active Fe protein of Azotobacter vinelandii ( Av NifH) in Escherichia coli has proven to be a challenging task. Here, we report the successful synthesis of a fully active Av NifH protein upon co-expression of this protein with Av IscS/U and Av NifM in E. coli . Our metal, activity, electron paramagnetic resonance, and X-ray absorption spectroscopy/extended X-ray absorption fine structure (EXAFS) data demonstrate that the heterologously expressed Av NifH protein has a high [Fe 4 S 4 ] cluster content and is fully functional in nitrogenase catalysis and assembly. Moreover, our phylogenetic analyses and structural predictions suggest that Av NifM could serve as a chaperone and assist the maturation of a cluster-replete Av NifH protein. Given the crucial importance of the Fe protein for the functionality of nitrogenase, this work establishes an effective framework for developing a heterologous expression system of the complete, two-component nitrogenase system; additionally, it provides a useful tool for further exploring the intricate biosynthetic mechanism of this structurally unique and functionally important metalloenzyme. IMPORTANCE The heterologous expression of a fully active Azotobacter vinelandii Fe protein (AvNifH) has never been accomplished. Given the functional importance of this protein in nitrogenase catalysis and assembly, the successful expression of AvNifH in Escherichia coli as reported herein supplies a key element for the further development of heterologous expression systems that explore the catalytic versatility of the Fe protein, either on its own or as a key component of nitrogenase, for nitrogenase-based biotechnological applications in the future. Moreover, the “clean” genetic background of the heterologous expression host allows for an unambiguous assessment of the effect of certain nif-encoded protein factors, such as AvNifM described in this work, in the maturation of AvNifH, highlighting the utility of this heterologous expression system in further advancing our understanding of the complex biosynthetic mechanism of nitrogenase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Machine-learning-based spectral methods for partial differential equations

Spectral methods are an important part of scientific computing’s arsenal for solving partial differential equations (PDEs). However, their applicability and effectiveness depend crucially on the choice of basis functions used to expand the solution of a PDE. The last decade has seen the emergence of deep learning as a strong contender in providing efficient representations of complex functions. In the current work, we present an approach for combining deep neural networks with spectral methods to solve PDEs. In particular, we use a deep learning technique known as the Deep Operator Network (DeepONet) to identify candidate functions on which to expand the solution of PDEs. We have devised an approach that uses the candidate functions provided by the DeepONet as a starting point to construct a set of functions that have the following properties: (1) they constitute a basis, (2) they are orthonormal, and (3) they are hierarchical, i.e., akin to Fourier series or orthogonal polynomials. We have exploited the favorable properties of our custom-made basis functions to both study their approximation capability and use them to expand the solution of linear and nonlinear time-dependent PDEs. The proposed approach advances the state of the art and versatility of spectral methods and, more generally, promotes the synergy between traditional scientific computing and machine learning.

97 MATHEMATICS AND COMPUTING↗