Dataset of tensorial optical and transport properties of materials from the Wannier function method
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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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Density functional theory study of the thermodynamic properties and pathways of SrO, Sr(OH)2 and Sr(OH)2.8H2O capturing CO2 reactions
Presentation for American Physical Society (APS) March Meeting.
Nguyen, Manh Tien↗
Properties of two point boundary value functions
Two point boundary value problems of quasi- differential equations, discussing conditions for continuous and increasing lower bounds of functions
Bogar, G. A.↗
Linear canonical transformations of coherent and squeezed states in the Wigner phase space. II - Quantitative analysis
It is possible to calculate expectation values and transition probabilities from the Wigner phase-space distribution function. Based on the canonical transformation properties of the Wigner function, an algorithm is developed for calculating these quantities in quantum optics for coherent and squeezed states. It is shown that the expectation value of a dynamical variable can be written in terms of its vacuum expectation value of the canonically transformed variable. Parallel-axis theorems are established for the photon number and its variant. It is also shown that the transition probability between two squeezed states can be reduced to that of the transition from one squeezed state to vacuum.
Han, D.↗
Cloud spatial structure during the FIRE MS IFO
The fractal properties of clouds observed during the FIRE Marine Stratocumulus Intensive Field Observations (MS IFO) and their effects on the large scale radiative properties of the atmosphere are examined. This involves three states: (1) analysis of LANDSAT Thematic Mapper (TM) cloud data to determine the scaling properties associated with various cloud types; (2) simulation of fractal clouds with realistic scaling properties; and (3) computation of mean radiative properties of fractal clouds as a function of their scaling properties. Thirty-three LANDSAT scenes were acquired as part of the FIRE Marine Stratocumulus IFO in July 1987. They exhibit a wide variety of stratocumulus structures. Analysis has so far focused upon the July 7 scene, in which the NASA ER-2, the BMO C130 and the NCAR Electra repeatedly gathered data across a stratocumulus-fair weather cumulus transition.
Cahalan, Robert F.↗
Global Multispectral Cloud Retrievals from MODIS
The Moderate Resolution Imaging Spectroradiometer (MODIS) was developed by NASA and launched onboard the Terra spacecraft on December 18,1999 and Aqua spacecraft on May 4,2002. It achieved its final orbit and began Earth observations on February 24, 2000 for Terra and June 24, 2002 for Aqua. A comprehensive set of remote sensing algorithms for cloud masking and the retrieval of cloud physical and optical properties has been developed by members of the MODIS atmosphere science team. The archived products from these algorithms have applications in climate change studies, climate modeling, numerical weather prediction, as well as fundamental atmospheric research. In addition to an extensive cloud mask, products include cloud-top properties (temperature, pressure, effective emissivity), cloud thermodynamic phase, cloud optical and microphysical parameters (optical thickness, effective particle radius, water path), as well as derived statistics. We will describe the various cloud properties being analyzed on a global basis from both Terra and Aqua, and will show characteristics of cloud optical and microphysical properties as a function of latitude for land and ocean separately, and contrast the statistical properties of similar cloud types in various parts of the world.
King, Michael D.↗
Global Multispectral Cloud Retrievals from MODIS
The Moderate Resolution Imaging Spectroradiometer (MODIS) was developed by NASA and launched onboard the Terra spacecraft on December 18,1999 and Aqua spacecraft on May 4,2002. It achieved its final orbit and began Earth observations on February 24, 2000 for Terra and June 24, 2002 for Aqua. A comprehensive set of remote sensing algorithms for cloud masking and the retrieval of cloud physical and optical properties has been developed by members of the MODIS atmosphere science team. The archived products from these algorithms have applications in climate change studies, climate modeling, numerical weather prediction, as well as fundamental atmospheric research. In addition to an extensive cloud mask, products include cloud-top properties (temperature, pressure, effective emissivity), cloud thermodynamic phase, cloud optical and microphysical parameters (optical thickness, effective particle radius, water path), as well as derived statistics. We will describe the various cloud properties being analyzed on a global basis from both Terra and Aqua, and will show characteristics of cloud optical and microphysical properties as a function of latitude for land and ocean separately, and contrast the statistical properties of similar cloud types in various parts of the world.
King, Michael D.↗
Biophysical information in asymmetric and symmetric diurnal bidirectional canopy reflectance
The authors present a theory for partitioning the information content in diurnal bidirectional reflectance measurements in order to detect differences potentially related to biophysical variables. The theory, which divides the canopy reflectance into asymmetric and symmetric functions of solar azimuth angle, attributes asymmetric variation to diurnal changes in the canopy biphysical properties. The symmetric function is attributed to the effects of sunlight interacting with a hypothetical average canopy which would display the average diurnal properties of the actual canopy. The authors analyzed radiometer data collected diurnally in the Thematic Mapper wavelength bands from two walnut canopies that received differing irrigation treatments. The reflectance of the canopies varied with sun and view angles and across seven bands in the visible, near-infrared, and middle infrared wavelength regions. Although one of the canopies was permanently water stressed and the other was stressed in mid-afternoon each day, no water stress signature was unambiguously evident in the reflectance data.
Vanderbilt, Vern C.↗
Optimized nuclear energy density functionals including long-range pion contributions
Nuclear energy density functionals successfully reproduce properties of nuclei across almost the entire nuclear chart. However, nearly all available functionals are phenomenological in nature and lack a rigorous connection to systematically improvable nuclear forces. This issue might be solved with an energy density functional obtained from first principles. As an intermediate step towards this goal we construct the GUDE family of functionals that is obtained from a hybrid scheme consisting of long-range pion-exchange contributions derived from chiral effective field theory at the Hartree-Fock level and a phenomenological Skyrme part. When including pion contributions beyond next-to-leading order in the chiral expansion, we find significant improvements over a reference Skyrme functional constructed following the same protocol. We analyze the importance of different pion contributions and identify which terms drive the observed improvements. Since pions are incorporated without adding further optimization parameters to the functionals, the improvements can be attributed to the functional form of these terms. Our work therefore suggests that the considered chiral contributions constitute useful ingredients for true energy density functionals. Published by the American Physical Society 2024
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Conference on In Situ Composites, 2nd, Bolton Landing, N.Y., September 2-5, 1975, Proceedings
The present collection of papers deals with advances in several areas of interest in in-situ composites. Major areas discussed include solidification and structural control, physical properties, mechanical behavior, stability, environmental response, and development of new metallic and ceramic systems. New evidence about directional solidification in terms of temperature gradients is presented along with solidification rates for successful formation of in-situ composite structures. Much is learned about the factors that control structure in directionally solidified eutectic alloys and the relationship of properties to structure, especially the change in properties as a function of operating environment. Less progress is achieved in the area of physical properties than in the area of mechanical properties. Individual items are announced in this issue.
Jackson, M. R.↗
Impacts of Spontaneous Hot Flow Anomalies on the Magnetosheath and Magnetopause
Spacecraft observations and global hybrid (kinetic ions and fluid electrons) simulations have demonstrated that ion dissipation processes at the quasi-parallel bow shock are associated with the formation of structures called spontaneous hot flow anomalies (SHFAs). Previous simulations and recent spacecraft observations have also established that SHFAs result in the formation of magnetosheath filamentary structures(MFS). In this paper we demonstrate that in addition to MFS, SHFAs also result in the formation of magnetos heath cavities that are associated with decreases in density, velocity, and magnetic field and enhancements in temperature. We use the results of a global MHD run to determine the change in the magnetosheath properties associated with cavities due to ion kinetic effects. The results also show the formation of regions of high flow speed called magnetosheath jets whose properties as a function of solar wind Mach number are described in this study. Comparing the properties of the simulated magnetosheath cavities and jets to past spacecraft observations provides good agreement in both cases. We also demonstrate that pressure variations associated with cavities and SHFAs in the sheath result in a continuous sunward and anti sunward magnetopause motion. This result is consistent with previous suggestions that SHFAs may be responsible for the generation of ion cyclotron waves and precipitation of ring current protons in the outer magnetosphere.
Omidi, N.↗
First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory
In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. Here, we employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd–Scuseria–Ernzerhof (HSE06) and Perdew–Burke–Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum. Our DFT results point out that utilizing the HSE06 functional in conjunction with momentum sampling over the Brillouin zone can appropriately predict the band gap and absorption spectrum in good agreement with experimental data. Moreover, we explore the influence of charge-carrier injection on the electronic configuration of the PDPP3T polymer. Our results indicate that the injection of charge carriers into the PDPP3T semiconducting polymer model greatly affects the electrical properties and ends in a low band gap and high mobility of charge carriers in PDPP3T polymers, offering the potential to tailor the material electronic performance for organic photovoltaic and optoelectronic device applications.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Tuning the optical and magnetic properties of lanthanide single-ion magnets using nitro-functionalized trispyrazolylborate ligands
We report the synthesis, crystal structures, photophysical and magnetic properties of 11 novel lanthanide complexes with the asymmetrically functionalized trispyrazolylborate ligand 4-nitrotrispyrazolylborate, 4-NO 2 Tp–: [Ln(4-NO 2 Tp) 3 ] (Ln = La–Dy, except Pm). In-depth photophysical characterization of the ligands via luminescence, reflectance and absorption spectroscopic techniques, decay lifetimes, quantum yields supported by time-dependent density functional theory (TD-DFT) and natural bond order (NBO) analysis reveal that n-NO 2 Tp– ligands are dominated by intra-ligand charge transfer (ILCT) transitions and that second-sphere interactions are critical to the stabilization of the T 1 state of n-NO 2 Tp– ligands and hence their ability to sensitize Ln 3+ emission. The luminescence properties of the complexes indicate that 4-NO 2 Tp– is a poor sensitizer of Ln 3+ emission, unlike 3-NO 2 Tp–. Moreover, [Nd(4-NO 2 Tp) 3 ] (crystallized as a hexane solvate) displays single-molecule magnet (SMM) properties, with longer relaxation times and larger barrier than the non-functionalized [NdTp 3 ], attributed to the addition of the NO 2 -group and subsequent rigidification of the molecular structure.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
New methods of fragmentary approximation of a function
Certain special methods of fragmentary approximation of a function are examined and the properties of the most widespread elementary functions for such approximation methods are investigated, for the purpose of developing useful characteristics and properties for practical realization, in particular, for their reproduction by analog functional converters, with a significantly smaller number of controlable or adjustable parameters than in known ones.
Kolesnichenko, S. G.↗
Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes
Abstract Properties can be tailored by tuning composition in high-order composition spaces. For spaces with complex phase behavior, modeling the properties as a function of composition and phase distribution remains a formidable challenge. We present materials structure–property factorization (MSPF) as an approach to automate modeling of such data and identify synergistic phase interactions. MSPF is an interpretable machine learning algorithm that couples phase mapping via Deep Reasoning Networks (DRNets) to matrix factorization-based modeling of the representative properties of each phase in a dataset. MSPF is demonstrated for Bi–Cu–V oxide photoanodes for solar fuel generation, which contains 25 different phase combinations and correspondingly exhibits complex composition-structure-photoactivity relationships. Comparing the measured photoactivity to a learned model for non-interacting phases, synergistic phase interactions are identified to guide further photoactivity optimization and understanding. MSPF identifies synergistic interactions of a BiVO 4 -like phase with both Cu 2 V 2 O 7 -like and CuV 2 O 6 -like phases, creating avenues for understanding complex photoelectrocatalysts.
36 MATERIALS SCIENCE↗
Strain Engineering: A Pathway for Tunable Functionalities of Perovskite Metal Oxide Films
Perovskite offers a framework that boasts various functionalities and physical properties of interest such as ferroelectricity, magnetic orderings, multiferroicity, superconductivity, semiconductor, and optoelectronic properties owing to their rich compositional diversity. These properties are also uniquely tied to their crystal distortion which is directly affected by lattice strain. Therefore, many important properties of perovskite can be further tuned through strain engineering which can be accomplished by chemical doping or simply element substitution, interface engineering in epitaxial thin films, and special architectures such as nanocomposites. In this review, we focus on and highlight the structure–property relationships of perovskite metal oxide films and elucidate the principles to manipulate the functionalities through different modalities of strain engineering approaches.
36 MATERIALS SCIENCE↗
Buckling response of laminates with spatially varying fiber orientations
The buckling response of a symmetrically laminated composite panel with a spatially varying fiber orientation has been analyzed. Variation of the fiber orientation angle as a function of the position in the panel results in a composite laminate with stiffness properties that are functions of the panel coordinates. The laminates are therefore termed variable stiffness panels. The fiber orientation is assumed to vary only in one spatial direction, although the analysis can be extended to fiber orientations that vary in two spatial directions. The Ritz Method has been used to find the buckling loads and buckling modes for the variable stiffness panels for two different cases. In one of the cases the fiber orientation is assumed to change in the direction of the applied load. The other case is the one in which the fiber orientation varies in a direction perpendicular to the loading direction. Improvements in the buckling load of up to 80 percent over straight fiber configurations were found. Results for three different panel aspect ratios are presented.
Olmedo, Reynaldo↗
Apparatus and method for optimizing quantifiable behavior in configurable devices and systems
An apparatus and method are provided to perform constrained optimization of a constrained property of an apparatus, which is complex due to having several components, and these components are configurable in real-time. The optimization is achieved by detecting values of the constrained property and a plurality of other properties of the apparatus when the apparatus is configured in a first subset of the plurality of configurations. A model is learned using the detected values of the constrained property. The model represents the constrained property and can also represent other properties as a function of the configurations. The model can also include estimated uncertainties of the constrained property in the model. Then, using the d model and the estimated uncertainties, the optimal configuration can be selected to minimize an error value (e.g., the difference between a desired value and an observed value of the at least one constrained property).
Hoffmann, Henry↗