Fluctuating Redox in Tropical Rainforest Soils Impacts Microbial Community Structure and Genetic Potential
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Leleiwi, Ikaia [Lawrence Livermore National Labora↗
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Results for “Potential Structures”
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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Explosive shock damage potential in space structures
The effects of a pulse shape on the transient response of a cylindrical shell are presented. Uniaxial, membrane, and bending theories for isotropic shells were used in this study. In addition to the results of the analytical study, the preliminary results of an experimental study into the generation and measurement of shear waves in a cylindrical shell are included.
Mortimer, R. W.↗
Constraints on lithospheric structure from satellite potential field data: Africa and Asia. Analysis and interpretation of MAGSAT anomalies over North Africa
Crustal anomaly detection with MAGSAT data is frustrated by the inherent resolving power of the data and by contamination from the external and core fields. The quality of the data might be tested by modeling specific tectonic features which produce anomalies that fall within the proposed resolution and crustal amplitude capabilities of the MAGSAT fields. To test this hypothesis, the north African hotspots associated with Ahaggar, Tibestia and Darfur have been modeled as magnetic induction anomalies due solely to shallower depth to the Curie isotherm surface beneath these features. The MAGSAT data were reduced by subtracting the external and core fields to isolate the scalar and vertical component crustal signals. The predicted model magnetic signal arising from the surface topography of the uplift and the Curie isotherm surface was calculated at MAGSAT altitudes by the Fourier transform technique modified to allow for variable magnetization. In summary it is suggested that the region beneath Ahaggar is associated with a strong thermal anomaly and the predicted anomaly best fits the associated MAGSAT anomaly if the African plate is moving in a northeasterly direction.
Phillips, R. J.↗
The structural information filtered features (SIFF) potential: Maximizing information stored in machine-learning descriptors for materials prediction
Machine learning inspired potentials continue to improve the ability for predicting structures of materials. However, many challenges still exist, particularly when calculating structures of disordered systems. These challenges are primarily due to the rapidly increasing dimensionality of the feature-vector space which in most machine-learning algorithms is dependent on the size of the structure. In this article, we present a feature-engineered approach that establishes a set of principles for representing potentials of physical structures (crystals, molecules, and clusters) in a feature space rather than a physically motivated space. Our goal in this work is to define guiding principles that optimize information storage of the physical parameters within the feature representations. In this manner, we focus on keeping the dimensionality of the feature space independent of the number of atoms in the structure. Our Structural Information Filtered Features (SIFF) potential represents structures by utilizing a feature vector of low-correlated descriptors, which correspondingly maximizes information within the descriptor. We present results of our SIFF potential on datasets composed of disordered (carbon and carbon–oxygen) clusters, molecules with C 7 O 2 H 2 stoichiometry in the GDB9-14B dataset, and crystal structures of the form (Al x Ga y In z ) 2 O 3 as proposed in the NOMAD Kaggle competition. Our potential's performance is at least comparable, sometimes significantly more accurate, and often more efficient than other well-known machine-learning potentials for structure prediction. However, primarily, we offer a different perspective on how researchers should consider opportunities in maximizing information storage for features.
36 MATERIALS SCIENCE↗
Computerized symbolic manipulation in structural mechanics Progress and potential
Status and recent applications of computerized symbolic manipulation to structural mechanics problems are summarized. The applications discussed include; (1) generation of characteristic arrays of finite elements; (2) evaluation of effective stiffness and mass coefficients of continuum models for repetitive lattice structures; and (3) application of Rayleigh-Ritz technique to free vibration analysis of laminated composite elliptic plates. The major advantages of using computerized symbolic manipulation in each of these applications are outlined. A number of problem areas which limit the realization of the full potential of computerized symbolic manipulation in structural mechanics are examined and some of the means of alleviating them are discussed.
Noor, A. K.↗
Magnetic potential model for the structure of the solar corona for the March 1970 eclipse
Magnetic potential model of solar corona structure for March 1970 eclipse
Schatten, K. H.↗
New Dimension in Ab Initio Electronic Structure Theory: Temperature, Pressure, and Chemical Potential
Ab initio electronic structure theory has transformed gas-phase molecular science with its predictive ability. In the attempt to bring such predictive ability to macroscopic systems and condensed matter, the theory must integrate quantum mechanics with statistical thermodynamics, so that thermodynamic functions such as free energy, internal energy, entropy, and chemical potentials are computed as functions of temperature in a systematically converging series of approximations. Here, a general, versatile strategy of elevating ab initio electronic structure theory to nonzero temperatures is introduced and discussed.
74 ATOMIC AND MOLECULAR PHYSICS↗
Towards next-generation optical potentials for nuclear reactions and structure calculations
Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as theoretically required to be), include statistically-sound uncertainty quantification, and are trained on both scattering and bound-state data from a wide area of the nuclear chart. Combined together, these features allow for significant improvement in fidelity and extrapolative power of the model. Here, we present preliminary work toward the development and training of such an OMP. The capability of the model to describe data at this first stage is encouraging.
Perrotta, Salvatore Simone [Lawrence Livermore Nat↗
Towards next-generation optical potentials for nuclear reactions and structure calculations
Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as theoretically required to be), include statisticallysound uncertainty quantification, and are trained on both scattering and bound-state data from a wide area of the nuclear chart. Combined together, these features allow for significant improvement in fidelity and extrapolative power of the model. Here, we present preliminary work toward the development and training of such an OMP. The capability of the model to describe data at this first stage is encouraging.
Perrotta, S.↗
Barrier potential design criteria in multiple-quantum-well-based solar-cell structures
The barrier potential design criteria in multiple-quantum-well (MQW)-based solar-cell structures is reported for the purpose of achieving maximum efficiency. The time-dependent short-circuit current density at the collector side of various MQW solar-cell structures under resonant condition was numerically calculated using the time-dependent Schroedinger equation. The energy efficiency of solar cells based on the InAs/Ga(y)In(1-y)As and GaAs/Al(x)Ga(1-x)As MQW structues were compared when carriers are excited at a particular solar-energy band. Using InAs/Ga(y)In(1-y)As MQW structures it is found that a maximum energy efficiency can be achieved if the structure is designed with barrier potential of about 450 meV. The efficiency is found to decline linearly as the barrier potential increases for GaAs/Al(x)Ga(1-x)As MQW-structure-based solar cells.
Mohaidat, Jihad M.↗
Review of Habitable Softgoods Inflatable Design, Analysis, Testing, and Potential Space Applications
Inflatable space structures have the potential to significantly reduce the required launch volume of large crewed pressure vessels for space exploration missions. Mass savings can also be achieved via the use of high specific strength softgoods materials, and the reduced design penalty from launching the structure in a densely packaged state. Inflatable softgoods structures have been investigated since the late 1950's, and several major development programs at NASA and in industry have helped advance the state-of-the-art in this technology area. This paper discusses the design, analysis, structural testing, and potential applications for inflatable softgoods structures. In particular, this paper will discuss the design of the multi-layer softgoods shell (inner layer, bladder, structural restraint layer, micrometeoroid orbital debris protection layers, thermal insulation layers, and atomic oxygen layer (for low earth orbit) and the results of material and module-level testing that has been conducted over the past two decades at NASA. Finally, the current utilization of expandable spacecraft structures is discussed, as well as potential future applications including airlocks and habitats on the Lunar Orbital Platform-Gateway, and the surface of the Moon and Mars.
Valle, Gerard↗
(abstract) Transmission Electron Microscopy of Al(sub x)Ga(sub 1-x)N/SiC Multilayer Structures
The potential of wide-band-gap III-V nitrides as solar-blind ultraviolet sensors and light emitters has prompted an increasing amount of work recently, including the fabrication of the first UV sensors from as-deposited single crystal GaN. We have used high resolution transmission electron microscopy (TEM) to study the microstructure of two novel developments of wide-band-gap III-V nitrides: the growth of ultra-short period GaN/AlN super lattices (digital alloys); and the incorporation of SiC layers into Al(sub x)Ga(sub 1-x)N structures. By varying the relative periods in a GaN/AlN superlattice, it should be possible to tailor the band gap of the composite to lie between the elemental values of 365 nm for GaN and 200 nm for AlN. The group IV semiconductor, SiC, has a close lattice match (< 3%) to Al(sub x)Ga(sub 1-x)N for growth on the basal plane. Demonstration of epitaxial growth for Al(sub x)Ga(sub 1-x)N/SiC multilayers could enable an extension of direct band-gap material towards the visible.
microscopy GaN AlN semiconductor SiC↗
Insights into the structure and dynamics of K + ions at the muscovite–water interface from machine learning potential simulations
The surfaces of many minerals are covered by naturally occurring cations that become partially hydrated and can be replaced by hydronium or other cations when the surface is exposed to water or an aqueous solution. These ion exchange processes are relevant to various chemical and transport phenomena, yet elucidating their microscopic details is challenging for both experiments and simulations. Here, in this work, we make a first step in this direction by investigating the behavior of the native K + ions at the interface between neat water and the muscovite mica (001) surface with ab-initio -based machine learning molecular dynamics and enhanced sampling simulations. Our results show that the desorption of the surface K + ions in pure ion-free water has a significant free energy barrier irrespective of their local surface arrangement. In contrast, facile K + diffusion between mica’s ditrigonal cavities characterized by different Al/Si orderings is observed. This behavior suggests that the K + ions may favor a dynamic disordered surface arrangement rather than complete desorption when exposed to deionized water.
Ab-initio molecular dynamics↗
Potential for on-orbit manufacture of large space structures using the pultrusion process
On-orbit manufacture of lightweight, high-strength, advanced-composite structures using the pultrusion process is proposed. This process is adaptable to a zero-gravity environment by using preimpregnated graphite-fiber reinforcement systems. The reinforcement material is preimpregnated with a high-performance thermoplastic resin at a ground station, is coiled on spools for compact storage, and is transported into Earth orbit. A pultrusion machine is installed in the Shuttle cargo bay from which very long lengths of the desired structure is fabricated on-orbit. Potential structural profiles include rods, angles, channels, hat sections, tubes, honeycomb-cored panels, and T, H, and I beams. A potential pultrudable thermoplastic/graphite composite material is presented as a model for determining the effect on Earth-to-orbit package density of an on-orbit manufacture, the package density is increased by 132 percent, and payload volume requirement is decreased by 56.3 percent. The fabrication method has the potential for on-orbit manufacture of structural members for space platforms, large space antennas, and long tethers.
Wilson, Maywood L.↗
Naegleria fowleri: Protein structures to facilitate drug discovery for the deadly, pathogenic free-living amoeba
Naegleria fowleri is a pathogenic, thermophilic, free-living amoeba which causes primary amebic meningoencephalitis (PAM). Penetrating the olfactory mucosa, the brain-eating amoeba travels along the olfactory nerves, burrowing through the cribriform plate to its destination: the brain’s frontal lobes. The amoeba thrives in warm, freshwater environments, with peak infection rates in the summer months and has a mortality rate of approximately 97%. A major contributor to the pathogen’s high mortality is the lack of sensitivity of N . fowleri to current drug therapies, even in the face of combination-drug therapy. To enable rational drug discovery and design efforts we have pursued protein production and crystallography-based structure determination efforts for likely drug targets from N . fowleri . The genes were selected if they had homology to drug targets listed in Drug Bank or were nominated by primary investigators engaged in N . fowleri research. In 2017, 178 N . fowleri protein targets were queued to the Seattle Structural Genomics Center of Infectious Disease (SSGCID) pipeline, and to date 89 soluble recombinant proteins and 19 unique target structures have been produced. Many of the new protein structures are potential drug targets and contain structural differences compared to their human homologs, which could allow for the development of pathogen-specific inhibitors. Five of the structures were analyzed in more detail, and four of five show promise that selective inhibitors of the active site could be found. The 19 solved crystal structures build a foundation for future work in combating this devastating disease by encouraging further investigation to stimulate drug discovery for this neglected pathogen.
59 BASIC BIOLOGICAL SCIENCES↗
Raman structural studies of the nickel electrode
Raman spectroscopy is sensitive to empirically controlled nickel electrode structural variations, and has unique potential for structural characterization of these materials. How the structure relates to electrochemical properties is examined so that the latter can be more completely understood, controlled, and optimized. Electrodes were impregnated and cycled, and cyclic voltammetry is being used for electrochemical characterization. Structural variation was observed which has escaped detection using other methods. Structural changes are induced by: (1) cobalt doping, (2) the state of change or discharge, (3) the preparation conditions and type of buffer used, and (4) the formation process. Charged active mass has an NiOOH-type structure, agreeing with X-ray diffraction results. Discharged active mass, however, is not isostructural with beta-Ni(OH)2. Chemically prepared alpha phases are not isostructural either. A disordered structural model, containing point defects, is proposed for the cycled materials. This model explains K(+) incorporation. Band assignments were made and spectra interpreted for beta-Ni(OH)2, electrochemical NiOOH and chemically precipitated NiOOH.
Cornilsen, B. C.↗
Application of adaptive structures in the design of space structures
Future requirements for large precision structures will require a new structural design approach called Adaptive Structures: a system whose geometric and inherent structural characteristics can be changed beneficially to meet the mission requirements either through remote commands or automatically in response to external stimulations. The performance requirements and a ground validation test program for structural designs can be established by the use of Adaptive Structures. The potential value of incorporating Adaptive Structures into the structural design will be described with current analytical and experimental developments.
Wada, Ben K.↗