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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A Chandra study of the image power spectra of 41 cool core and non-cool core galaxy clusters

In this work we propose a new diagnostic to segregate cool core (CC) clusters from non-CC (NCC) clusters by studying the two-dimensional power spectra of the X-ray images observed with the Chandra X-ray observatory. Our sample contains 41 members (z=0.01--0.54) which are selected from the Chandra archive when a high photon count, an adequate angular resolution, a relatively complete detector coverage, and coincident CC–NCC classifications derived with three traditional diagnostics are simultaneously guaranteed. We find that in the log–log space the derived image power spectra can be well represented by a constant model component at large wavenumbers, while at small wavenumbers a power excess beyond the constant component appears in all clusters, with a clear tendency that the excess is stronger in CC clusters. By introducing a new CC diagnostic parameter, i.e., the power excess index (PEI), we classify the clusters in our sample and compare the results with those obtained with three traditional CC diagnostics. We find that the results agree with each other very well. By calculating the PEI values of the simulated clusters, we find that the new diagnostic works well at redshifts up to 0.5 for intermediately sized and massive clusters with a typical Chandra or XMM-Newton pointing observation. The new CC diagnostic has several advantages over its counterparts, e.g., it is free of the effects of the commonly seen centroid shift of the X-ray halo caused by merger event, and the corresponding calculation is straightforward, almost irrelevant to the complicated spectral analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Pilot climate data system: A state-of-the-art capability in scientific data management

The Pilot Climate Data System (PCDS) was developed by the Information Management Branch of NASA's Goddard Space Flight Center to manage a large collection of climate-related data of interest to the research community. The PCDS now provides uniform data catalogs, inventories, access methods, graphical displays and statistical calculations for selected NASA and non-NASA data sets. Data manipulation capabilities were developed to permit researchers to easily combine or compare data. The current capabilities of the PCDS include many tools for the statistical survey of climate data. A climate researcher can examine any data set of interest via flexible utilities to create a variety of two- and three-dimensional displays, including vector plots, scatter diagrams, histograms, contour plots, surface diagrams and pseudo-color images. The graphics and statistics subsystems employ an intermediate data storage format which is data-set independent. Outside of the graphics system there exist other utilities to select, filter, list, compress, and calculate time-averages and variances for any data of interest. The PCDS now fully supports approximately twenty different data sets and is being used on a trial basis by several different in-house research grounds.

Smith, P. H.↗
DOE OSTI2015

Introduction of Functionality, Selection of Topology, and Enhancement of Gas Adsorption in Multivariate Metal–Organic Framework-177

Metal–organic framework-177 (MOF-177) is one of the most porous materials whose structure is composed of octahedral Zn 4 O(-COO) 6 and triangular 1,3,5-benzenetribenzoate (BTB) units to make a three-dimensional extended network based on the qom topology. This topology violates a long-standing thesis where highly symmetric building units are expected to yield highly symmetric networks. In the case of octahedron and triangle combinations, MOFs based on pyrite (pyr) and rutile (rtl) nets were expected instead of qom. In this study, we have made 24 MOF-177 structures with different functional groups on the triangular BTB linker, having one or more functionalities. We find that the position of the functional groups on the BTB unit allows the selection for a specific net (qom, pyr, and rtl), and that mixing of functionalities (-H, -NH 2 , and -C 4 H 4 ) is an important strategy for the incorporation of a specific functionality (-NO 2 ) into MOF-177 where otherwise incorporation of such functionality would be difficult. Such mixing of functionalities to make multivariate MOF-177 structures leads to enhancement of hydrogen uptake by 25%.

membrane, carbon capture, materials and chemistry ↗
DOE OSTI2024

Project Title: Adaptive Vertical Grid Enhancement for E3SM (Final Technical Report)

During the first phase of the project (2018/05-2021/05), we proved the hypothesis that, without tuning, high vertical resolution improves the representation of unresolved, parameterized low altitude clouds such as stratocumulus clouds in global climate models. We evaluated the effectiveness of the newly developed computational framework, Framework for Improvement by Vertical Enhancement (FIVE) by implementing it into E3SM. FIVE aims to improve representation of the target cloud, low level cloud for this project, with use of a locally high vertical resolution for computation of selected processes. FIVE was assessed via direct comparison among E3SM, E3SM-FIVE, and satellite data as well as a newly developed ensemble artificial neural network methodology. We demonstrated that E3SM-FIVE remarkably improves marine stratocumulus representation. To advance the FIVE methodology, we took a first step toward the adaptive vertical grid in the FIVE method by modifying the E3SM single column model. For future application of FIVE to the global storm resolving model with a few km horizontal grid resolution, we developed the vertical-meridional two-dimensional (2D) Hadley circulation model, which allows one to run simulations with much higher vertical resolution and significantly longer duration than current three-dimensional global storm resolving model. During the second phase of the project (2021/05-2023/11; period for this technical report), we sought a way to appropriately transform FIVE to a regionalized version of FIVE, which allows one to select locations with/without FIVE. In parallel, we demonstrated that E3SM-FIVE with a 25-km mesh significantly reduced the bias associated with coastal stratocumulus. Furthermore, we showed that the same improvement was able to be obtained with the use of both the Regional Refined Model (RRM) targeted to one of the stratocumulus regions with 25-km resolution and FIVE. We explored a new implementation strategy of FIVE with our 2D Hadley circulation model. In parallel we applied the 2D Hadley circulation model to study the double intertropical convergence zone bias with storm resolving model resolution and aerosol-cloud interactions within the Hadley circulation with near large eddy simulation resolution. Last, we have been investigating Arctic mixed-phase stratocumulus clouds with large eddy simulations in order to improve their representation in global models. During the course of the entire project, 6 journal articles were published, and 3 manuscripts are currently in preparation. We gave a total of 30 presentations at various domestic and international conferences. In addition we gave 6 seminar talks at universities and a national laboratory. E3SM- FIVE is available as a branch of E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Remote chirality transfer in low-dimensional hybrid metal halide semiconductors

In hybrid metal halide perovskites, chiroptical properties typically arise from structural symmetry breaking by incorporating a chiral A-site organic cation within the structure, which may limit the compositional space. Here we demonstrate highly efficient remote chirality transfer where chirality is imposed on an otherwise achiral hybrid metal halide semiconductor by a proximal chiral molecule that is not interspersed as part of the structure yet leads to large circular dichroism dissymmetry factors (g CD ) of up to 10-2. Density functional theory calculations reveal that the transfer of stereochemical information from the chiral proximal molecule to the inorganic framework is mediated by selective interaction with divalent metal cations. Anchoring of the chiral molecule induces a centro-asymmetric distortion, which is discernible up to four inorganic layers into the metal halide lattice. Additionally, this concept is broadly applicable to low-dimensional hybrid metal halides with various dimensionalities (1D and 2D) allowing independent control of the composition and degree of chirality.

14 SOLAR ENERGY↗
NASA NTRS1995

Three-dimensional transient flow of spin-up in a filled cylinder with oblique gravity force

Three-dimensional transient flow profiles of spin-up in a fully liquid filled cylinder from rest with gravity acceleration at various direction are numerically simulated and studied. Particular interests are concentrated on the development of temporary reverse flow zones and Ekman layer right after the impulsive start of spin-up from rest, and decay before the flow reaching to the solid rotation. Relationship of these flow developments and differences in the Reynolds numbers of the flow and its size selection of grid points concerning the numerical instabilities of flow computations are also discussed. In addition to the gravitational acceleration along the axial direction of the cylindrical container, a series of complicated flow profiles accompanied by three-dimensional transient flows with oblique gravitational acceleration has been studies.

Hung, R. J.↗
NASA NTRS1999

Geometric Representations of Condition Queries on Three-Dimensional Vector Fields

Condition queries on distributed data ask where particular conditions are satisfied. It is possible to represent condition queries as geometric objects by plotting field data in various spaces derived from the data, and by selecting loci within these derived spaces which signify the desired conditions. Rather simple geometric partitions of derived spaces can represent complex condition queries because much complexity can be encapsulated in the derived space mapping itself A geometric view of condition queries provides a useful conceptual unification, allowing one to intuitively understand many existing vector field feature detection algorithms -- and to design new ones -- as variations on a common theme. A geometric representation of condition queries also provides a simple and coherent basis for computer implementation, reducing a wide variety of existing and potential vector field feature detection techniques to a few simple geometric operations.

Henze, Chris↗
DOE OSTI2015

Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters

We report a systematic study of small silver clusters, Agn, Agn+, and Agn–, n = 1–7. We studied all possible isomers of clusters with n = 5–7. We tested 42 exchange–correlation functionals, and we assess these functionals for their accuracy in three respects: geometries (quantitative prediction of internuclear distances), structures (the nature of the lowest-energy structure, for example, whether it is planar or nonplanar), and energies. We find that the ingredients of exchange–correlation functionals are indicators of their success in predicting geometries and structures: local exchange–correlation functionals are generally better than hybrid functionals for geometries; functionals depending on kinetic energy density are the best for predicting the lowest-energy isomer correctly, especially for predicting two-dimensional to three-dimenstional transitions correctly. The accuracy for energies is less sensitive to the ingredient list. Our findings could be useful for guiding the selection of methods for computational catalyst design.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2023

Nonclassical Strong Metal–Support Interactions for Enhanced Catalysis

Strong metal–support interaction (SMSI), which encompasses reversible encapsulation and de-encapsulation and modulation of surface adsorption properties, imposes great impacts on the performance of heterogeneous catalysts. Recent development of SMSI has surpassed the prototypical encapsulated Pt-TiO 2 catalyst, affording a series of conceptually novel and practically advantageous catalytic systems. Here, in this work, we provide our perspective on recent progress in nonclassical SMSIs for enhanced catalysis. Unravelling the structural complexity of SMSI necessitates the combination of multiple characterization techniques at different scales. Synthesis strategies leveraging chemical, photonic, and mechanochemical driving forces further expand the definition and application scope of SMSI. Exquisite structure engineering permits elucidation of the interface, entropy, and size effect on the geometric and electronic characteristics. Materials innovation places the atomically thin two-dimensional materials at the forefront of interfacial active site control. A broader space is awaiting exploration, where exploitation of metal–support interactions brings compelling catalytic activity, selectivity, and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A Visual Understanding of Circular Dichroism Spectroscopy

Mapping chemical and structural properties to electronic and magnetic responses is critical to many applications such as quantum information science, where the precise storage and transmission of unique information is paramount. Specifically, constructing molecules and materials that provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light, making them attractive for quantum information science and other applications related to sensing, polarized photodetectors, and spintronics. Predicting a molecular design, a priori, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of the electronic chiroptical response by decomposing the rotary strength into its constituent components. Here, we make use of the intuitive electronic oscillator framework to develop classical intuition regarding the rotary strength and its constituents. We explore three model chemical systems that exhibit local and global chirality. Our analysis reveals that local chirality necessarily exhibits competition between the local chiral center and chirality induced in other fragments of the molecule, resulting in both unexpected nonmonotonic trends and sign flips in chemically adjacent geometries. Furthermore, we can visually distinguish between local and global chirality via examination of the transition chiral tensor. Interestingly, we make strong connections to ferromagnetic and antiferromagnetic spin systems in that chiroptically inactive transitions exhibit antiferromagnetic-like alternating orbital patterns while active transitions show domain formation in an ferromagnetic-like alignment that produces a net chiroptical response.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Size and Structure Matter: Enhanced CO 2 Photoreduction Efficiency by Size-Resolved Ultrafine Pt Nanoparticles on TiO 2 Single Crystals

A facile development of highly efficient Pt-TiO 2 nanostructured films via versatile gas-phase deposition methods is described. The films have a unique one-dimensional (1D) structure of TiO 2 single crystals coated with ultrafine Pt nanoparticles (NPs, 0.5–2 nm) and exhibit extremely high CO 2 photoreduction efficiency with selective formation of methane (the maximum CH 4 yield of 1361 μmol/g-cat/h). The fast electron-transfer rate in TiO 2 single crystals and the efficient electron–hole separation by the Pt NPs were the main reasons attributable for the enhancement, where the size of the Pt NPs and the unique 1D structure of TiO 2 single crystals played an important role.

14 SOLAR ENERGY↗
DOE OSTI2012

Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions

Using calculations from first principles and the Landauer approach for phonon transport, we study the Kapitza resistance in selected multilayer graphene/dielectric heterojunctions (hexagonal BN and wurtzite SiC) and demonstrate (i) the resistance variability (~50-700×10 -10 m 2 K/W) induced by vertical coupling, dimensionality, and atomistic structure of the system and (ii) the ability of understanding the intensity of the thermal transmittance in terms of the phonon distribution at the interface. Lastly, our results pave the way to the fundamental understanding of active phonon engineering by microscopic geometry design.

42 ENGINEERING↗
DOE OSTI2021

CFD Simulation of Helium Flow Loop Test Section

A helium flow loop is being assembled at Oak Ridge National Laboratory to analyze heat transfer enhancement for systems such as blanket and divertor components. To efficiently identify optimum geometries for heat transfer enhancement in these applications, simulation work is performed to optimize test section designs that are built and tested in the helium flow loop that operates at 4 MPa and a mass flow rate of 100 g/s. Different ribbed geometries that examine rib shape, rib height, rib orientation, rib spacing, and three dimensional orientation are modeled and simulated in STAR-CCM+ to compare their ability to remove heat and mitigate pressure drop. Following the simulations, models are selected and manufactured for the helium flow loop tests. Simulations initially focus on a hydrodynamic study to determine the appropriate mesh and physics models and then add a heat flux to analyze the heat transfer abilities of the models. The simulations are run in steady state and use a Reynolds-averaged Navier-Stokes k-ε turbulence model. The helium is modeled as an ideal gas. The simulation explores models of geometries that enhance the heat transfer and decrease pressure drop with an overall goal of increasing fluid collision with the wall. Enhanced geometries are simulated to select appropriate designs for manufacturing, and preliminary experimental results are used to validate the simulations. Furthermore, the factors that are being analyzed in the comparison between the experimental and the simulated results include matching thermocouple temperatures, pressure drop, roughness, and fluid velocity.

42 ENGINEERING↗
DOE OSTI2014

Bulge growth and quenching since z = 2.5 in CANDELS/3D-HST

Exploiting the deep high-resolution imaging of all five CANDELS fields, and accurate redshift information provided by 3D-HST, we investigate the relation between structure and stellar populations for a mass-selected sample of 6764 galaxies above 10{sup 10} M {sub ☉}, spanning the redshift range 0.5 < z < 2.5. For the first time, we fit two-dimensional models comprising a single Sérsic fit and two-component (i.e., bulge + disk) decompositions not only to the H-band light distributions, but also to the stellar mass maps reconstructed from resolved stellar population modeling. We confirm that the increased bulge prominence among quiescent galaxies, as reported previously based on rest-optical observations, remains in place when considering the distributions of stellar mass. Moreover, we observe an increase of the typical Sérsic index and bulge-to-total ratio (with median B/T reaching 40%-50%) among star-forming galaxies above 10{sup 11} M {sub ☉}. Given that quenching for these most massive systems is likely to be imminent, our findings suggest that significant bulge growth precedes a departure from the star-forming main sequence. We demonstrate that the bulge mass (and ideally knowledge of the bulge and total mass) is a more reliable predictor of the star-forming versus quiescent state of a galaxy than the total stellar mass. The same trends are predicted by the state-of-the-art, semi-analytic model by Somerville et al. In this model, bulges and black holes grow hand in hand through merging and/or disk instabilities, and feedback from active galactic nuclei shuts off star formation. Further observations will be required to pin down star formation quenching mechanisms, but our results imply that they must be internal to the galaxies and closely associated with bulge growth.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

2D MHD AND 1D HD MODELS OF A SOLAR FLARE—A COMPREHENSIVE COMPARISON OF THE RESULTS

Without any doubt, solar flaring loops possess a multithread internal structure that is poorly resolved, and there are no means to observe heating episodes and thermodynamic evolution of the individual threads. These limitations cause fundamental problems in numerical modeling of flaring loops, such as selection of a structure and a number of threads, and an implementation of a proper model of the energy deposition process. A set of one-dimensional (1D) hydrodynamic and two-dimensional (2D) magnetohydrodynamic models of a flaring loop are developed to compare energy redistribution and plasma dynamics in the course of a prototypical solar flare. Basic parameters of the modeled loop are set according to the progenitor M1.8 flare recorded in AR 10126 on 2002 September 20 between 09:21 UT and 09:50 UT. The nonideal 1D models include thermal conduction and radiative losses of the optically thin plasma as energy-loss mechanisms, while the nonideal 2D models take into account viscosity and thermal conduction as energy-loss mechanisms only. The 2D models have a continuous distribution of the parameters of the plasma across the loop and are powered by varying in time and space along and across the loop heating flux. We show that such 2D models are an extreme borderline case of a multithread internal structure of the flaring loop, with a filling factor equal to 1. Nevertheless, these simple models ensure the general correctness of the obtained results and can be adopted as a correct approximation of the real flaring structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Updated resources for exploring experimentally-determined PDB structures and Computed Structure Models at the RCSB Protein Data Bank

The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB, RCSB.org), the US Worldwide Protein Data Bank (wwPDB, wwPDB.org) data center for the global PDB archive, provides access to the PDB data via its RCSB.org research-focused web portal. We report substantial additions to the tools and visualization features available at RCSB.org, which now delivers more than 227000 experimentally determined atomic-level three-dimensional (3D) biostructures stored in the global PDB archive alongside more than 1 million Computed Structure Models (CSMs) of proteins (including models for human, model organisms, select human pathogens, crop plants and organisms important for addressing climate change). In addition to providing support for 3D structure motif searches with user-provided coordinates, new features highlighted herein include query results organized by redundancy-reduced Groups and summary pages that facilitate exploration of groups of similar proteins. Newly released programmatic tools are also described, as are enhanced training opportunities.

Burley, Stephen K.↗
DOE OSTI2015

Anisotropy of stress correlation in two-dimensional liquids and a pseudospin model

Liquids are condensed matter in which atoms are strongly correlated in position and momentum. The atomic pair density function (PDF) is used often in describing such correlation. However, elucidation of many properties requires higher degrees of correlation than the pair correlation. For instance, viscosity depends upon the stress correlations in space and time. We examine the cross correlation between the stress correlation at the atomic level and the PDF for two-dimensional liquids. We introduce the concept of the stress-resolved pair distribution function (SRPDF) that uses the sign of atomic-level stress as a selection rule to include particles from density correlations. The connection between SRPDFs and stress correlation function is explained through an approximation in which the shear stress is replaced by a pseudospin. Lastly, we further assess the possibility of interpreting the long-range stress correlation as a consequence of short-range Ising-like pseudospin interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Evaluation of the potential utility of flat panel CT for quantifying relative contrast enhancement

Purpose: Certain directed oncologic therapies seek to take advantage of the fact that tumors are typically more susceptible to directed therapeutic agents than normal tissue owing to their extensive networks of poorly formed, leaky vasculature. If differences between the vascularity of normal and tumor tissues could be quantified, patients could be selected for or excluded from directed treatments on the basis of this difference. However, angiographic imaging techniques such as digital subtraction angiography (DSA) yield two-dimensional data that may be inadequate for this task. As a first step, the authors evaluated the feasibility of using a commercial implementation of flat panel computed tomography (FPCT) to quantify differences in enhancement of a simulated tumor compared with normal tissue based on differences in CT number measured in precontrast and postcontrast scans. Methods: To evaluate the FPCT scanner studied, the authors scanned several phantoms containing simulated normal and tumor tissues. In the first experiment, the authors used an anthropomorphic phantom containing inclusions representing normal, tumor, and bone tissue to evaluate the constancy of CT numbers in scans repeated at clinically relevant intervals of 1 and 3 min. The authors then scanned gelatin phantoms containing dilutions of iodinated contrast to evaluate the accuracy of relative contrast enhancement measurements for a clinical FPCT system. Data were analyzed using widely available software. Results: CT numbers measured in identical locations were constant over both scan intervals evaluated. Measured relative contrast enhancement values were accurate compared with known relative contrast enhancement values. Care must be taken to avoid artifacts in reconstructed images when placing regions of interest. Conclusions: Despite its limitations, FPCT in the interventional laboratory can be used to quantify relative contrast enhancement in phantoms. This is accomplished by measuring CT number in simulated tumor and normal tissue on precontrast and postcontrast scans. This information opens the door for refinement of technique in an effort to use such a technique to plan directed therapies.

60 APPLIED LIFE SCIENCES↗