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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Topological Green’s Function Zeros in an Exactly Solved Model and Beyond

The interplay of topological electronic band structures and strong interparticle interactions provides a promising path towards the constructive design of robust, long-range entangled many-body systems. As a prototype for such systems, we here study an exactly integrable, local model for a fractionalized topological insulator. Using a controlled perturbation theory about this limit, we demonstrate the existence of topological bands of zeros in the exact fermionic Green’s function and show that in this model they do affect the topological invariant of the system, but not the quantized transport response. Close to (but prior to) the Higgs transition signaling the breakdown of fractionalization, the topological bands of zeros acquire a finite “lifetime.” We also discuss the appearance of edge states and edge zeros at real space domain walls separating different phases of the system. This model provides a fertile ground for controlled studies of the phenomenology of Green’s function zeros and the underlying exactly solvable lattice gauge theory illustrates the synergetic cross pollination between solid-state theory, high-energy physics, and quantum information science.

Bollmann, Steffen↗
NASA NTRS1990

Comparison of two transition models

Two transition functions, one given by Arnal, Coustols and Juillen and the other by Narasimha, are incorporated into a boundary layer program along with an otherwise conventional Baldwin-Lomax turbulence model. Calculations are performed for incompressible flow past a flat plate and compressible flow past a sharp cone at Mach 6 from the leading edge through transition to the fully turbulent state. Results from these calculations are compared with the available experimental data.

Dinavahi, Surya P. G.↗
DOE OSTI2011

Linear- and circular-polarization photoionization angular distributions in H{sub 2} and H{sub 2}{sup +} by attosecond xuv laser pulses

Numerical solutions of the time-dependent Schroedinger equation, using a new unitary numerical method, are used to obtain gauge-independent photoionization angular distributions for two-dimensional (planar) models of aligned H{sub 2} and H{sub 2}{sup +} molecules in different electronic states. Simulations are performed with few-cycle attosecond (as) extreme-ultraviolet (xuv) laser pulses at wavelengths {lambda}= 10 nm [{omega}= 4.56 a.u. (atomic units), {tau}=2{pi}/{omega}= 1.38 a.u. = 33.4 as], and {lambda}= 5 nm ({omega}= 9.11 a.u., {tau}= 16.7 as) for linear and circular polarization ionizations at R{sub e}=1.675 a.u., where molecular orbital configurations dominate for which the electron wavelengths {lambda}{sub e{>=}}R{sub e} and at large internuclear distance R=10 a.u. ({lambda}{sub e}<R) where Heitler-London atomic configurations including ionic states H{sup +}H{sup -} are more appropriate. The simulations allow one to investigate the effects of electron correlation and entanglement in H{sub 2} at different R due to electron spin exchange as compared to the delocalized one-electron H{sub 2}{sup +} system. An ultrashort (delta function) pulse model is used to interpret interferences in momentum distributions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Convex Optimization of Integrated Power-Gas Energy Flow Model With Applications to Probabilistic Energy Flow

Energy flow calculation is a fundamental problem of the integrated power and gas system (IPGS) operation and planning. However, the nonlinear gas flow model introduces major challenges to the energy flow calculation. In this paper, we propose a tractably convex optimization model to solve the energy flow problem in IPGSs. It is demonstrated that the proposed optimization model has the same optimal solution as the original nonlinear steady energy flow model. Also, piecewise linearization is adopted to tightly linearize the nonlinear objective function of the model, which transforms the formulated convex optimization into a linear program one. Thus, the computation complexity of the proposed energy flow model is significantly reduced as compared with the existing methods. In addition, the proposed model can be extended to probabilistic energy flow estimation. Extensive case studies are conducted to validate the effectiveness of the proposed energy flow model using three IPGSs.

42 ENGINEERING↗
DOE OSTI2013

Calibration of time-of-flight cameras for accurate intraoperative surface reconstruction

Purpose: In image-guided surgery (IGS) intraoperative image acquisition of tissue shape, motion, and morphology is one of the main challenges. Recently, time-of-flight (ToF) cameras have emerged as a new means for fast range image acquisition that can be used for multimodal registration of the patient anatomy during surgery. The major drawbacks of ToF cameras are systematic errors in the image acquisition technique that compromise the quality of the measured range images. In this paper, we propose a calibration concept that, for the first time, accounts for all known systematic errors affecting the quality of ToF range images. Laboratory and in vitro experiments assess its performance in the context of IGS.Methods: For calibration the camera-related error sources depending on the sensor, the sensor temperature and the set integration time are corrected first, followed by the scene-specific errors, which are modeled as function of the measured distance, the amplitude and the radial distance to the principal point of the camera. Accounting for the high accuracy demands in IGS, we use a custom-made calibration device to provide reference distance data, the cameras are calibrated too. To evaluate the mitigation of the error, the remaining residual error after ToF depth calibration was compared with that arising from using the manufacturer routines for several state-of-the-art ToF cameras. The accuracy of reconstructed ToF surfaces was investigated after multimodal registration with computed tomography (CT) data of liver models by assessment of the target registration error (TRE) of markers introduced in the livers.Results: For the inspected distance range of up to 2 m, our calibration approach yielded a mean residual error to reference data ranging from 1.5 ± 4.3 mm for the best camera to 7.2 ± 11.0 mm. When compared to the data obtained from the manufacturer routines, the residual error was reduced by at least 78% from worst calibration result to most accurate manufacturer data. After registration of the CT data with the ToF data, the mean TRE ranged from 3.7 ± 2.1 mm for point-based and 5.7 ± 1.9 mm for surface-based registration for the best camera to 6.2 ± 3.4 and 11.1 ± 2.8 mm, respectively. Compared to data provided by the manufacturer, the mean TRE decreased by 8%–60% for point-based and by 18%–74% for surface-based registration.Conclusions: Using the proposed calibration approach improved the measurement accuracy of all investigated ToF cameras. Although evaluated in the context of intraoperative image acquisition, the proposed calibration procedure can easily be applied to other medical applications using ToF cameras, such as patient positioning or respiratory motion tracking in radiotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Exploration ToolKit (ExTK)

The Exploration Toolkit (ExTK) is a reusable Extended Reality (XR) system developed for incorporating and exploring 3-Dimensional (3-D) computer aided design (CAD) models in XR, with a primary focus on Augmented Reality (AR). The ExTK consists of a Developer Mode and a User Mode. In Developer Mode, ExTK provides developers with the ability to easily import 3-D CAD models and activate desired exploration functionality and layout. Multiple models can be added to a single instantiation of the ExTK using Unity's Scene capability. Exploration functions include scaling, rotating, explode/contract, animations, hiding parts, submodules, and measurement functions. In User Mode, ExTK provides a menu system that allows users to select models and initiate exploration functions. ExTK is architected for reusability and developers can customize the ExTK layout and functions according to application needs. ExTK is designed to be hardware agnostic, although initial development focused on the Microsoft HoloLens as the primary deployment platform. The ExTK is developed using the Unity Game Engine Development Platform. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-1506 O

Klein, BrandonThorin↗
DOE OSTI2025

Mechanistic insights into nitrogen activation on atomic Ru clusters in self-pillared pentasil using operando atomistic models and experimental kinetics

Alternative catalysts to the industrial Haber Bosch process have been of significant interest in the field of heterogeneous catalysis, yet realizing ammonia synthesis under mild conditions (e.g., 300 °C and 10 bar) is challenging due to the low per-pass conversion. One strategy is to promote the associative ammonia synthesis mechanism which eschews direct N-N bond cleavage. Here, in this work, we use self-pillared pentasil, a self-pillared hierarchical zeolite built by thin MFI zeolite nanosheets, as a support for subnanometric Ru clusters to synthesize ammonia. We show that Ru remains well-dispersed during reaction and further demonstrate that ammonia synthesis rates are higher than Cs-Ru/MgO. Reaction kinetics show a positive order in H 2 providing evidence for the associative mechanism, which then becomes negative in H 2 if Ru is allowed to aggregate into nanoparticles. Operando Density Functional Theory models for Ru speciation in SPP, free energy diagrams, and microkinetic modeling were then applied to develop a reaction mechanism that involves sequential hydrogenation of N 2 from metallic Ru clusters. For this hydrogenation to occur, there are site requirements for N 2 to adopt a bridge-bound configuration that facilitates sequential hydrogenation on single sites and metal clusters. These site requirements in turn inform the design of improved zeolite-supported ammonia synthesis catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Here, we propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree–Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al. , J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Formulation and Validation of an Efficient Computational Model for a Dilute, Settling Suspension Undergoing Rotational Mixing

Designing processing equipment for the mixing of settling suspensions is a challenging problem. Achieving low-cost mixing is especially difficult for the application of slowly reacting suspended solids because the cost of impeller power consumption becomes quite high due to the long reaction times (batch mode) or due to large-volume reactors (continuous mode). Further, the usual scale-up metrics for mixing, e.g., constant tip speed and constant power per volume, do not apply well for mixing of suspensions. As an alternative, computational fluid dynamics (CFD) can be useful for analyzing mixing at multiple scales and determining appropriate mixer designs and operating parameters. We developed a mixture model to describe the hydrodynamics of a settling cellulose suspension. The suspension motion is represented as a single velocity field in a computationally efficient Eulerian framework. The solids are represented by a scalar volume-fraction field that undergoes transport due to particle diffusion, settling, fluid advection, and shear stress. A settling model and a viscosity model, both functions of volume fraction, were selected to fit experimental settling and viscosity data, respectively. Simulations were performed with the open-source Nek5000 CFD program, which is based on the high-order spectral-finite-element method. Simulations were performed for the cellulose suspension undergoing mixing in a laboratory-scale vane mixer. The settled-bed heights predicted by the simulations were in semi-quantitative agreement with experimental observations. Further, the simulation results were in quantitative agreement with experimentally obtained torque and mixing-rate data, including a characteristic torque bifurcation. In future work, we plan to couple this CFD model with a reaction-kinetics model for the enzymatic digestion of cellulose, allowing us to predict enzymatic digestion performance for various mixing intensities and novel reactor designs.

09 BIOMASS FUELS↗
NASA NTRS2003

Hypergravity-Induced Changes in Hematological and Lymphocyte Function Parameters in a Mouse Model

The purpose of this study was to quantify hypergravity-induced changes in hematological and lymphocyte characteristics. Mice were subjected to 1, 2, and 3G and euthanized on days 1 , 4, 7, 10, and 21. The data show that increased gravitational force resulted in persistent hypothermia. Red blood cell (RBC) counts, hematocrit, and hemoglobin were reduced by day 21, whereas hemoglobin and RBC volume were low at most times of measurement. A transient increase was noted in platelet numbers in the 3G group. Fluctuations in spontaneous blastogenesis of lymphocytes were dependent upon centrifugation time and not gravity. Changes in splenocyte responses to T and B cell mitogens due to gravity were also noted. Cytokine production was primarily affected during the first week; IL-2, IL-4 and TNF-alpha were increased, whereas IFN-gamma was decreased. These findings indicate that altered gravity can influence both hematological and functional variables that may translate into serious health consequences.

Gridley, Daila S.↗
DOE OSTI2020

Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

Metal–organic frameworks (MOFs) with open metal sites have been widely investigated for the selective adsorption of small molecules via redox mechanisms where charge transfer can take place between the binding site and the adsorbate of interest. Quantum-chemical screening methods based on density functional theory have emerged as a promising route to accelerate the discovery of MOFs with enhanced binding affinities toward various adsorbates. However, the success of this approach is linked to the accuracy of the underlying density functional approximations (DFAs). In this work, we compare commonly used generalized gradient approximation (GGA), GGA+U, and meta-GGA exchange-correlation functionals in modeling redox-dependent binding at open metal sites in MOFs using O 2 and N 2 as representative small molecules. We find that the self-interaction error inherent to the widely used Perdew, Burke, and Ernzerhof (PBE) GGA predicts metal sites that are artificially redox-active, as evidenced by their strong binding affinities, short metal–adsorbate bond distances, and large degree of charge transfer. The incorporation of metal-specific, empirical Hubbard U corrections based on the transition metal oxide literature systematically reduces the redox activity of the open metal sites, often improving agreement with experiment. Additionally, the binding behavior shifts from strong chemisorption to weaker physisorption as a function of U. The M06-L meta-GGA typically predicts binding energies between those of PBE-D3(BJ) and PBE-D3(BJ)+U when using empirically derived U values from the transition metal oxide literature. Despite the strong sensitivity of the binding affinities toward a given DFA, the GGA, GGA+U, and meta-GGA approaches often yield the same qualitative trends and structure–property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Projected performance of III-V epitaxial multijunction solar cells in space

The monolithic epitaxial multijunction stack, to be fabricated from III-V quaternary alloys, has been analyzed for use in space with a detailed computer model. AlGaInAs and AlGaAsSb three-junction cells, each having an AlAsSb window, were modeled as functions of temperature, concentration, minority carrier diffusion length, etc., as were AlGaAs/GaAs and AlGaAsSb/InP two-junction cells. Cell efficiencies for one expected operating point in space (50 suns, 125 C) were around 20% for the two-junction cells and around 23-24% for the three-junction cells, using projected minority carrier diffusion lengths of 1.5 microns. Longer diffusion lengths in the III-V alloys (approaching those of GaAs) would allow the three-junction cells to reach 30% efficiency, if such conditions as 100 suns, 50 C can be achieved. The major technological challenges facing the high-efficiency multijunction cell are summarized and discussed in light of the modeling results.

Maloney, T. J.↗
DOE OSTI2012

Nuclear Power Plant Ontology in OWL Format

This document describes an ontology for Nuclear Power Plant sites for use in software developed by Peng Yue of George Mason University, the intelligent Geospatial Feature Discovery System (iGFDS). The ontology was developed from unclassified and open sources available on the Web, primarily from Wikipedia. Figures 1 and 2 are screenshots of the Protégé application showing the classes of the Nuclear Power Plant Ontology which was developed in the OWL format. The ontology contains supplemental information that is not shown in these screenshots and that appears as “comments” in the Annotations window. For example, “SteamGenerator” and “SecondaryCoolant” only apply to “PWR” reactors. The ontology is based on general professional knowledge of Nuclear Power Plant operation and contains a number of components necessary for understanding and modeling the functionality of a Nuclear Power Plant. The content of the ontology is not limited to equipment and buildings that can be typically observed in the imagery. The things that can be seen are often the higher level items (CoolingTower, TurbineBuilding, ContainmentBuilding, etc.). It should be pointed out that PWR plants will be much easier to identify, generally, compared to BWR plants, due to the characteristic containment structure. The information on the TransformerYard was obtained from other sources not associated specifically with Nuclear Power Plants This ontology has to be viewed as a starting point of development ontologies for assisting with identification of Nuclear Power Plant sites with the GMU software. It can be a model for ontologies for other industrial sites. The classes and relations in the ontology have to be rearranged in a way that is most suitable for feature detection. Also the classes pertaining to visible components or signs of operation of a nuclear power plant will have to be linked to classes and properties of the objects in imagery that can be detected by image processing algorithms. Note that the current ontology does not contain statements about anything that is not present at a Nuclear Power Plant site, for example, “a Nuclear Power Plant DOES NOT HAVE a large pile of coal or other raw materials”, which would help logically to differentiate it from other types of power plants.

Ward, Richard C.↗
NASA NTRS2020

Structure and Parameter Uncertainty in Centennial Projections of Forest Community Structure and Carbon Cycling

Secondary forest regrowth shapes community succession and biogeochemistry for decades, including in the Upper Great Lakes region. Vegetation models encapsulate our understanding of forest function, and whether models can reproduce multi‐decadal succession patterns is an indication of our ability to predict forest responses to future change. We test the ability of a vegetation model to simulate C cycling and community composition during 100 years of forest regrowth following stand‐replacing disturbance, asking (a) Which processes and parameters are most important to accurately model Upper Midwest forest succession? (b) What is the relative importance of model structure versus parameter values to these predictions? We ran ensembles of the Ecosystem Demography model v2.2 with different representations of processes important to competition for light. We compared the magnitude of structural and parameter uncertainty and assessed which sub‐model–parameter combinations best reproduced observed C fluxes and community composition. On average, our simulations underestimated observed net primary productivity (NPP) and leaf area index (LAI) after 100 years and predicted complete dominance by a single plant functional type (PFT). Out of 4,000 simulations, only nine fell within the observed range of both NPP and LAI, but these predicted unrealistically complete dominance by either early hardwood or pine PFTs. A different set of seven simulations were ecologically plausible but under‐predicted observed NPP and LAI. Parameter uncertainty was large; NPP and LAI ranged from ~0% to >200% of their mean value, and any PFT could become dominant. The two parameters that contributed most to uncertainty in predicted NPP were plant–soil water conductance and growth respiration, both unobservable empirical coefficients. We conclude that (a) parameter uncertainty is more important than structural uncertainty, at least for ED‐2.2 in Upper Midwest forests and (b) simulating both productivity and plant community composition accurately without physically unrealistic parameters remains challenging for demographic vegetation models.

canopy radiative transfer↗
NASA NTRS1997

Ion Sources and Acceleration Mechanisms Inferred from Local Distribution Functions

This study investigates the sources of the ions up the complex and nonisotropic H(+) velocity distribution functions observed by the Geotail spacecraft on May 23, 1995, in the near-Earth magnetotail region and recently reported by Frank et al. [1996]. A distribution function observed by Geotail at -10 R(sub E) downtail is used as input for the large scale kinetic (LSK) technique to follow the trajectories of approximately 90,000 H(+) ions backward in time. Time-dependent magnetic and electric fields are taken from a global magnetohydrodynamic (MHD) simulation of the magnetosphere and its interactions with appropriate solar wind and IMF conditions. The ion population described by the Geotail distribution function was found to consist of a mixture of particles originating from three distinct sources: the ionosphere, the low latitude boundary layer (LLBL), and the high latitude plasma mantle. Ionospheric particles had direct access along field lines to Geotail, and LLBL ions convected adiabatically to the Geotail location. Plasma mantle ions, on the other hand, exhibited two distinct types of behavior. Most near-Earth mantle ions reached Geotail on adiabatic orbits, while distant mantle ions interacted with the current sheet tailward of Geotail and had mostly nonadiabatic orbits. Ions from the ionosphere, the LLBL, and the near-Earth mantle were directly responsible for the well-separated, low energy structures easily discernible in the observed and modeled distribution functions. Distant mantle ions formed the higher energy portion of the Geotail distribution. Thus, we have been successful in extracting useful information about particle sources, their relative contribution to the measured distribution and the acceleration processes that affected particle transport during this time.

Ashour-Abdalla, M.↗
NASA NTRSDate not supplied

Constraints on triple oxygen isotope kinetics

The general assumption that systems are in equilibrium is convenient, but imperfect. Instead, the partial or full expression of kinetic reaction steps may need to be determined. Using an isotope fractionation Monte-Carlo model under the harmonic approximation (Figure 1 envelopes), we find the range of kinetic isotope effects (i.e., resulting from unidirectional chemical reactions) contains and exceeds the range of accessible equilibrium isotope effects. For the 16O-17O-18O system, accessible kinetic isotope effects can yield Δ′17O variations as large 0.8‰ from a single kinetic fractionation step. Reactions that yield the largest deviations from equilibrium are those with the largest molecular mass difference between decomposition fragments, typically the two products, such as a gas and solid generated from the thermal decomposition of an initial solid. For example, previously published experiments on the thermal decomposition of calcite (CaCO3) and dehydroxylation of brucite (Mg(OH)2) are matched by density functional theory models of each kinetic isotope effect, thus revealing their origin in mass-dependent reaction. Beyond oxygen, our approach applies to any system with more than two isotopes.

Oxygen isotopes↗
DOE OSTI2011

Modulation of whistler waves in nonthermal plasmas

The modulation of whistler waves in nonthermal plasmas is investigated. The dynamics of the magnetized plasma is described by the fluid equations and the electron velocity distribution function is modeled via a nonthermal {kappa} distribution. A multiscale perturbation analysis based on the Krylov-Bogoliubov-Mitropolsky method is carried out and the nonlinear Schroedinger equation governing the modulation of the high-frequency whistler is obtained. The effect of the superthermal electrons on the stability of the wave envelope and soliton formation is discussed and a comparison with previous results is presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Phenol is an important model compound to understand the thermocatalytic (TCH) and electrocatalytic hydrogenation (ECH) of biomass to biofuels. Although Pt and Rh are among the most studied catalysts for aqueous-phase phenol hydrogenation, the reason why certain facets are active for ECH and TCH is not fully understood. Herein, we identify the active facet of Pt and Rh catalysts for aqueous-phase hydrogenation of phenol and explain the origin of the size-dependent activity trends of Pt and Rh nanoparticles. Phenol adsorption energies extracted on the active sites of Pt and Rh nanoparticles on carbon by fitting kinetic data show that the active sites adsorb phenol weakly. We predict that the turnover frequencies (TOFs) for the hydrogenation of phenol to cyclohexanone on Pt(111) and Rh(111) terraces are higher than those on (221) stepped facets based on density functional theory modeling and mean-field microkinetic simulations. The higher activities of the (111) terraces are due to lower activation energies and weaker phenol adsorption, preventing high coverages of phenol from inhibiting hydrogen adsorption. We measure that the TOF for ECH of phenol increases as the Rh nanoparticle diameter increases from 2 to 10 nm at 298 K and -0.1 V vs the reversible hydrogen electrode, qualitatively matching prior reports for Pt nanoparticles. The increase in experimental TOFs as Pt and Rh nanoparticle diameters increase is due to a larger fraction of terraces on larger particles. These findings clarify the structure sensitivity and active site of Pt and Rh for the hydrogenation of phenol and will inform the catalyst design for the hydrogenation of bio-oils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗