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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Kinetic, metabolic, and statistical analytics: addressing metabolic transport limitations among organelles and microbial communities

Microbial organisms engage in a variety of metabolic interactions. A crucial part of these interactions is the exchange of molecules between different organelles, cells, and the environment. The main forces mediating this metabolic exchange are transporters. This transport can be difficult to measure experimentally because several transport mechanisms remain opaque. However, theoretical calculations about the inputs and outputs of cells via metabolic exchanges have enabled the successful inference of the workings of intra-organismal and inter-organismal systems. Kinetic, metabolic, and statistical modeling approaches in combination with omics data are enhancing our knowledge and understanding about metabolic exchange and mass resource allocation. Furthermore, this model-driven analytics approach can guide effective experimental design and yield new insights into biological function and control.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Remotely Bonded Bridging Dioxygen Ligands Enhance Hydrogen Transfer in a Silica-Supported Tetrairidium Cluster Catalyst

A longstanding challenge in catalysis by noble metals has been to understand the origin of enhancements of rates of hydrogen transfer that result from bonding of oxygen near metal sites. We investigated structurally well-defined catalysts consisting of supported tetrairidium carbonyl clusters with single-atom (apical iridium) catalytic sites for ethylene hydrogenation. Reaction of the clusters with ethylene and H 2 followed by O 2 led to the onset of catalytic activity as a terminal CO ligand at each apical Ir atom was removed and bridging dioxygen ligands replaced CO ligands at neighboring (basal-plane) sites. The presence of the dioxygen ligands caused a 6-fold increase in the catalytic reaction rate, which is explained by the electron-withdrawing capability induced by the bridging dioxygen ligands, consistent with the inference that reductive elimination is rate determining. Electronic structure calculations demonstrate an additional role of the dioxygen ligands, changing the mechanism of hydrogen transfer from that involving equatorial hydride ligands to that involving bridging hydride ligands. This mechanism is made evident by an inverse kinetic isotope effect observed in ethylene hydrogenation reactions with H 2 and, alternatively, with D 2 on the cluster incorporating the dioxygen ligands, and is a consequence of quasi-equilibrated hydrogen transfer in this catalyst. The same mechanism accounts for rate enhancements induced by the bridging dioxygen ligands for the catalytic reaction of H 2 with D 2 to give HD. Here, we posit that the mechanism involving bridging hydride ligands facilitated by oxygen ligands remote from the catalytic site may have some generality in catalysis by oxide-supported noble metals.

02 PETROLEUM↗
NASA NTRS1985

Surface topography due to convection in a variable viscosity fluid - Application to short wavelength gravity anomalies in the central Pacific Ocean

Finite difference calculations of thermal convection in a fluid layer with a viscosity exponentially decreasing with temperature are performed in the context of examining the topography and gravity anomalies due to mantle convection. The surface topography and gravity anomalies are shown to be positive over regions of ascending flow and negative over regions of descending flow; at large Rayleigh numbers the amplitude of surface topography is inferred to depend on Rayleigh number to the power of 7/9. Compositional stratifications of the mantle is proposed as a mechanism for confining small-scale convection to a thin layer. A comparative analysis of the results with other available models is included.

Lin, J.↗
NASA NTRS1992

The Sobolev approximation for line formation with partial frequency redistribution

Attention is given to the formation of a spectral line in a uniformly expanding infinite medium in the Sobolev approximation, with emphasis on the various mechanisms for frequency redistribution. Numerical and analytic solutions of the transfer equation are presented of a number of redistribution functions and their approximations, including type I and type II partial redistribution, coherent scattering and complete redistribution, and the Fokker-Planck and uncorrelated approximation to the R sub II function. The solutions for the mean intensity are shown to depend very much on the type of redistribution mechanism, while for the frequency-weighted mean intensity, which enters the rate equations, this dependence is weak. It is inferred that use of Sobolev escape probabilities based on complete redistribution can be an adequate approximation for many calculations for which only the radiative excitation rates are needed.

Hummer, D. G.↗
NASA NTRS1993

Streamwise vorticity generation and mixing enhancement in free jets by delta-tabs

The effect of triangular tabs, placed at the nozzle exit, on the evolution of free jets is investigated. The effect, a large distortion of the jet cross section and a resultant increase in mixing downstream, has been inferred before to be due to a pair of streamwise vortices originating from each tab. In this paper, the generation mechanism of the stream wise vorticity (omega sub x) is considered first. Two sources are postulated. One is the upstream 'pressure hill', produced by the tab, which appears to be the dominant source. Another is due to vortex filaments shed from the sides of the tab and reoriented downstream by the mean shear of the mixing layer. In the case of a 'delta-tab', a triangular tab with its apex leaning downstream, vorticity from the two sources explain the stronger effect in that configuration. Data on the vorticity evolution for the effect of two delta-tabs are presented, up to twelve jet diameters from the exit, which show that the streamwise vortices persist even at the farthest measurement station. The magnitude of omega sub x-maximum decays continually with distance from the nozzle, its ratio to azimuthal vorticity maximum is found to be about 1/5 everywhere. The relative effect of a delta-tab on jets from an axisymmetric nozzle and a 8:1 rectangular nozzle is also studied. The mixing layer distortion is found to be less pronounced in the rectangular case. The jet mixing, as manifested by the mass flux measured at a downstream station, is increased in the axisymmetric jet but it is decreased in the rectangular jet under consideration by the delta-tab.

Zaman, K. B. M. Q.↗
NASA NTRS1992

The effect of topography on radar scattering from vegetated areas

It is shown how radar scattering from vegetated areas is affected by the topography of the surface underneath the vegetation, and that by the use of a discrete scatterer model the dominant scattering mechanism may change drastically when the ground surface is tilted relative to the horizontal. In the case of a horizontal ground surface total scattering may be dominated by scattering off the tree trunks, followed by a reflection off the ground surface. It is shown that for a relatively small tilt in the ground surface the ground-trunk interaction term may be replaced by scattering from the branches alone as the dominant scattering mechanism. The effect of the topography is more pronounced for scattering by longer wavelengths. The implications for algorithms designed to infer forest woody biomass and soil and vegetation moisture using polarimetric synthetic aperture radar (SAR) data are discussed.

Van Zyl, Jakob J.↗
NASA NTRS1993

Streamwise vorticity generation and mixing enhancement in free jets by 'delta-tabs'

The effect of triangular tabs, placed at the nozzle exit, on the evolution of free jets is investigated. The effect, a large distortion of the jet cross section and a resultant increase in mixing downstream, has been inferred before to be due to a pair of streamwise vortices originating from each tab. In this paper, the generation mechanism of the streamwise vorticity (omega sub x) is considered first. Two sources are postulated. One is the upstream 'pressure hill', produced by the tab, which appears to be the dominant source. Another is due to vortex filaments shed from the sides of the tab and reoriented downstream by the mean shear of the mixing layer. In the case of a 'delta-tab', a triangular tab with its apex leaning downstream, vorticity from the two sources explain the stronger effect in that configuration. Data on the vorticity evolution for the effect of two delta-tabs are presented, up to twelve jet diameters from the exit, which show that the streamwise vortices persist even at the farthest measurement station. The magnitude of omega sub x-maximum decays continually with distance from the nozzle, its ratio to azimuthal vorticity maximum is found to be about 1/5 everywhere. The relative effect of a delta-tab on jets from an axisymmetric nozzle and a 8:1 rectangular nozzle is also studied. The mixing layer distortion is found to be less pronounced in the rectangular case. The jet mixing, as manifested by the mass flux measured at a downstream station, is increased in the axisymmetric jet but it is decreased in the rectangular jet under consideration by the delta-tab.

Zaman, K. B. M. Q.↗
NASA NTRS1996

Microstructural Characterization of Semi-Interpenetrating Polymer Networks by Positron Lifetime Spectroscopy

Thermoset and thermoplastic polyimides have complementary physical and mechanical properties. Whereas thermoset polyimides are brittle and generally easier to process, thermoplastic polyimides are tough but harder to process. A combination of these two types of polyimides may help produce polymers more suitable for aerospace applications. Semi-Interpenetrating Polymer Networks (S-IPN) of thermoset LaRC(TM)-RP46 and thermoplastic LaRC(TM)-IA polyimides were prepared in weight percent ratios ranging from 100:0 to 0:100. Positron lifetime measurements were made in these samples to correlate their free volume features with physical and mechanical properties. As expected, positronium atoms are not formed in these samples. The second lifetime component has been used to infer the positron trap dimensions. The 'free volume' goes through a minimum at a ratio of about 50:50, and this suggests that S-IPN samples are not merely solid solutions of the two polymers. These data and related structural properties of the S-IPN samples are discussed.

Singh, Jag J.↗
NASA NTRS1998

Tropical Oceanic Precipitation Changes After the 1991 Pinatubo Eruption

Passive microwave channels like those flown on the Special Sensor Microwave Imager (SSM/I) contain two primary type of information on oceanic precipitation: condensate below the freezing level and precipitation-size condensate above the freezing level. The authors explore the question of whether these two separate pieces of information might contain insight into climate processes during a perturbation in the climate system. In particular, the relative fluctuations of rain and ice signals could be related to precipitation efficiency, an important determinant of the equilibrium climate, and thus a potential feedback mechanism in climate change. As an example of this potential application, SSM/I-derived liquid and frozen precipitation signals are used to infer changes in tropical oceanic precipitation characteristics during the cool period following the 1991 eruption of Mount Pinatubo. The need for an assessment of the temperature sensitivity of precipitation-retrieval algorithms is also discussed.

Spencer, Roy W.↗
DOE OSTI2021

Comparison of Biotite Elastic Properties Recovered by Spherical Nanoindentations and Atomistic Simulations — Influence of Nano-Scale Defects in Phyllosilicates

Phyllosilicate minerals, due to their sheets structure and morphology, are known to cause anisotropy in bulk rock properties and make the bulk rock more compliant. Accurately characterizing the micromechanical behavior of phyllosilicate minerals from laboratory observations, which eventually translates to the bulk rock behavior, is still challenging due to their fine-grained nature. Recent advances in atomistic simulations open the possibility of theoretically investigating such mineral mechanical behavior. We compare the elastic properties of biotites recovered by spherical nanoindentation with those predicted from density functional theory (DFT) simulations to investigate to what extent theoretical predictions reproduce actual phyllosilicate properties. Spherical nanoindentation was conducted using schist rocks from Poorman Formation, South Dakota, USA, to recover continuous indentation stress-strain curves. Loading in the layer-normal orientation shows an average indentation modulus (M) of about 35 GPa, while loading in the layer-parallel orientation gives a higher average of about 95 GPa. To facilitate comparison, the elastic stiffness constants (cij) determined from DFT were converted to indentation modulus (M) using solutions proposed in this study. The majority of the nanoindentation modulus results are below the values inferred from the simulation results representing ideal defect-free minerals. We suggest that crystal defects present at the nano-scale, potentially ripplocations, are the dominant cause of the lower indentation modulus recovered from nanoindentation compared to those inferred from DFT simulations. Results highlight the importance of acknowledging the defects that exist down to the nano-scale as it modifies the mechanical properties of phyllosilicates compared to its pure defect-free form.

58 GEOSCIENCES↗
DOE OSTI2023

Kinetic and X-ray Absorption Spectroscopic Analysis of Catalytic Redox Cycles over Highly Uniform Polymetal Oxo Clusters

Metal–organic framework materials (MOFs) offer an opportunity for investigating catalytic properties of polymetal oxo clusters that are highly well defined and uniform in nature, in contrast to other classes of catalysts that may exhibit a propensity toward active site heterogeneity. We report herein a kinetic and X-ray absorption spectroscopy (XAS) analysis of the two-electron oxidation of CO over divalent metal sites in MIL-100(M = Fe, Cr) (MIL = Materials of Institut Lavoisier) materials carrying μ 3 -oxo bridged trimers, and connect observations about the kinetic relevance of redox steps to density functional theory (DFT) predictions published previously. The high degree of uniformity evident from in situ titration measurements leads to a congruence in mechanistic inferences made from steady-state catalytic, transient stoichiometric, isotopic exchange, and isotopic tracer data that all point to a sequential mechanism comprised of separate oxidation and reduction half-cycle steps conjoined by an active oxygen intermediate. In situ XAS data reinforce mechanistic conclusions derived from kinetic analysis, and suggest that the active oxygen intermediate may be more appropriately characterized as an iron-oxyl (Fe 3+ –O – ) rather than an iron-oxo (Fe 4+ =O 2– ) species. The Cr analogue of MIL-100 exhibits contrasting rate features that can be rationalized using an identical sequence of steps as MIL-100(Fe), but with a highly dissimilar set of kinetic parameters that can also be validated using transient stoichiometric experiments. The larger coverages of active oxygen intermediates on MIL-100(Cr) are consistent with predictions from prior DFT studies that suggest more stable and less reactive active oxygen species for metals with lower d-electron counts, and point to metal identity as a lever for precisely controlling the kinetic relevance of oxidation and reduction half-cycles in catalytic redox sequences over polymetal oxo clusters. Importantly, the results presented point to the utility of developing broadly applicable structure–catalytic property relationships over MOF nodes specifically, and highly uniform catalysts more generally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Infrasonic directivity of monopole, dipole and bipole ground-surface reflected sources

Infrasound (acoustic waves below 20 Hz) can be used to detect, locate and quantify activity in the atmosphere such as volcanic eruptions and anthropogenic explosions. Attempts to quantify volcanic eruption parameters such as exit velocity, plume height and mass flow rate using infrasound data depend strongly on assumptions of the acoustic source type. Infrasonic sources may produce omnidirectional or directional wavefields, while propagation effects, such as interaction with topography, can induce further wavefield directivity that is measured by field instrumentation. Limited sampling of these wavefields can hinder our ability to infer the underlying source, and thus our understanding of the eruption characteristics. Equivalent sources are often used to represent acoustic source mechanisms and resultant wavefields. In this study, we review equivalent acoustic sources as they pertain to infrasonic scale and wavelengths commonly encountered in very local (⁠<5 km range) geophysical field deployments. We highlight the equivalent infrasonic bipole source that can be induced by ground-reflection of an elevated monopole; we are not aware of any prior infrasound studies that use the bipole source concept. We use analytical and numerical methods to explore source directivity of monopole, dipole and bipole ground-reflected sources at infrasonic frequencies as well as the additional directivity complications introduced by interactions with topography. We illustrate that for typical volcano-infrasound wavelengths, increasing height above the ground as well as increasing source frequency leads to increased wavefield directivity. Numerical modelling using a simple omnidirectional monopole source embedded in topography further illustrates that both horizontal and vertical infrasound directionality can be induced by topography at the distance scales appropriate for local volcano infrasound monitoring. Information summarized in this analytical and numerical exploration of infrasound directivity may be used to help guide future volcano-infrasound field deployments intended to estimate source parameters or quantify wavefield directivity. Analytic solutions for simple whole-space or half-space atmospheres provide useful formulations for planning or initially analysing geophysical field-scale experimental data; however, especially at very local distances from the source (⁠<5 km), 3-D simulations are necessary to account for complex topography commonly encountered in volcano-infrasound applications.

Infrasound↗
DOE OSTI2023

Inference of gravitational field superposition from quantum measurements

Experiments are beginning to probe the interaction of quantum particles with gravitational fields beyond the uniform-field regime. In nonrelativistic quantum mechanics, the gravitational field in such experiments can be written as a superposition state. We empirically demonstrate that semiclassical theories of gravity can avoid gravitational superposition states only by decoupling the gravitational field energy from the quantum particle’s time evolution. Furthermore, such theories must specify a preferred quantum reference frame in which the equations of motion are valid. To the extent that these properties are theoretically implausible, recent experiments provide indirect evidence that gravity has quantum features. Proposed experiments with superposed gravitational sources would provide even stronger evidence that gravity is nonclassical.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Bridging Cloud and Edge Computing at NREL Using CONNECT: Cloud Optimized Networking for Next-Gen Edge Computing Technologies [Slides]

CONNECT is an innovative on-premise hardware and software solution that integrates edge and cloud computing infrastructure at NREL. Built on the AWS Greengrass middleware and leveraging the MQTT protocol, CONNECT enables real-time data streaming from IoT devices and gateways to both cloud and local services, empowering researchers to rapidly capture, analyze, and act upon edge-generated data while leveraging cloud capabilities. The platform addresses research infrastructure challenges by providing a pre-approved platform which is already configured with the correct networking and cybersecurity baselines thus eliminating procurement delays and enabling on-demand availability. CONNECT's hybrid architecture efficiently manages burstable workloads, allowing research teams to dynamically scale computational capacity, handle peak data loads, and reduce operational bottlenecks. Advanced capabilities include built-in GPU support for executing machine learning models which enables low-latency inference at the edge from models trained in the cloud. This architecture supports real-time analytics and filtering, providing a mechanism to allow only transmitting and processing high-value data. Cloud-based configuration management permits engineers to manage on-premise systems remotely, optimizing operational efficiency. By bridging edge and cloud computing, CONNECT provides NREL researchers with a flexible, scalable platform that accelerates scientific discovery while maintaining robust security and performance standards.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1972

Temperature-time relationships from lunar two phase metallic particles /14310, 14163, 14003/.

Electron-microprobe and metallographic techniques are applied in an analysis of individual phases in two-phase metallic alpha + gamma particles and phosphide-metal particles separated magnetically or mechanically from three lunar soil samples. The interface equilibrium temperatures of the two-phase particles during their lunar residence are inferred from experimental Fe-Ni and Fe-Ni-P equilibrium diagrams. Times of equilibration are determined in some cases.

Axon, H. J.↗
NASA NTRS1982

The effect of perturbations of convective energy transport on the luminosity and radius of the Sun

The response of solar models to perturbations of the efficiency of convective energy transport is studied for a number of cases. Such perturbations primarily effect the shallow superadiabatic layer of the convective envelope (at depth of approx. 1000 km below the photosphere). Independent of the details of the perturbation scheme, the resulting change in the solar radius is always very small compared to the change in luminosity. This appears to be true for any physical mechanism of solar variability which operates in the outer layers of the convection zone. Changes of the solar radius have been inferred from historical observations of solar eclipses. Considering the constraints on concurrent luminosity changes, this type of solar variability must be indicative of changes in the solar structure at substantial depths below the superadiabatic layer of the convective envelope.

Endal, A. S.↗
NASA NTRS1982

The effect of perturbation of convective energy transport on the luminosity and radius of the sun

The response of solar models to perturbations of the efficiency of convective energy transport is studied. Such perturbations primarily affect the shallow superadiabatic layer of the convective envelope. Independent of the details of the perturbation scheme, the resulting change in the solar radius is always very small compared to the change in luminosity. This appears to be true for any physical mechanism of solar variability which operates in the outer layers of the convection zone. Changes of the solar radius have been inferred from historical observations of solar eclipses in 1715 and 1925. Considering the constraints on concurrent luminosity changes, this type of solar variability must be indicative of changes in the solar structure at substantial depths below the superadiabatic layer of the convective envelope.

Endal, A. S.↗
DOE OSTI2020

Parsimonious Inference Information-Theoretic Foundations for a Complete Theory of Machine Learning (CIS-LDRD Project 218313 Final Technical Report)

This work examines how we may cast machine learning within a complete Bayesian framework to quantify and suppress explanatory complexity from first principles. Our investigation into both the philosophy and mathematics of rational belief leads us to emphasize the critical role of Bayesian inference in learning well-justified predictions within a rigorous and complete extended logic. The Bayesian framework allows us to coherently account for evidence in the learned plausibility of potential explanations. As an extended logic, the Bayesian paradigm regards probability as a notion of degrees of truth. In order to satisfy critical properties of probability as a coherent measure, as well as maintain consistency with binary propositional logic, we arrive at Bayes' Theorem as the only justifiable mechanism to update our beliefs to account for empiracle evidence. Yet, in the machine learning paradigm, where explanations are unconstrained algorithmic abstractions, we arrive at a critical challenge: Bayesian inference requires prior belief. Conventional approaches fail to yield a consistent framework in which we could compare prior plausibility among the infinities of potential choices in learning architectures. The difficulty of articulating well-justified prior belief over abstract models is the provinence of memorization in traditional machine learning training practices. This becomes exceptionally problematic in the context of limited datasets, when we wish to learn justifiable predictions from only a small amount of data.

97 MATHEMATICS AND COMPUTING↗