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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Noble gas encapsulation into carbon nanotubes: Predictions from analytical model and DFT studies

The energetics for the interaction of the noble gas atoms with the carbon nanotubes (CNTs) are investigated using an analytical model and density functional theory calculations. Encapsulation of the noble gas atoms, He, Ne, Ar, Kr, and Xe into CNTs of various chiralities is studied in detail using an analytical model, developed earlier by Hill and co-workers. The constrained motion of the noble gas atoms along the axes of the CNTs as well as the off-axis motion are discussed. Analyses of the forces, interaction energies, acceptance and suction energies for the encapsulation enable us to predict the optimal CNTs that can encapsulate each of the noble gas atoms. We find that CNTs of radii 2.98 − 4.20 Å (chiral indices, (5,4), (6,4), (9,1), (6,6), and (9,3)) can efficiently encapsulate the He, Ne, Ar, Kr, and Xe atoms, respectively. Endohedral adsorption of all the noble gas atoms is preferred over exohedral adsorption on various CNTs. The results obtained using the analytical model are subsequently compared with the calculations performed with the dispersion-including density functional theory at the M06 − 2X level using a triple-zeta basis set and good qualitative agreement is found. The analytical model is however found to be computationally cheap as the equations can be numerically programmed and the results obtained in comparatively very less time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Role of ripples in altering the electronic and chemical properties of graphene

Ripples of graphene are known to manipulate electronic and hydrogenation properties of graphitic materials. More detailed work is needed to elucidate the structure–property relationship of these systems. In this work, the density functional theory is used to compute the energy and electronic structure of the graphene models with respect to variable curvatures and hydrogen adsorption sites. The magnitude of finite bandgap opening depends on the orientation of ripples, and the hydrogen adsorption energy depends on the local curvature of graphene. An adsorbed hydrogen alters the local curvature, resulting in relatively weakened adsorption on the neighboring three sites, which gives a rationale to experimentally observed dynamic equilibrium stoichiometry (H:C = 1:4) of hydrogenated graphene. The surface diffusion transition state energy of adsorbed hydrogen is computed, which indicates that the Eley–Rideal surface recombination mechanism may be important to establish the dynamic equilibrium, instead of the commonly assumed Langmuir–Hinshelwood mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

In Quest of Calibration Density and Consistency in Hydrologic Modeling: Distributed Parameter Calibration against Streamflow Characteristics

Conventional basin-by-basin approaches to calibrate hydrologic models are limited to gauged basins and typically result in spatially discontinuous parameter fields. Moreover, the consequent low calibration density in space falls seriously behind the need from present-day applications like high resolution river hydrodynamic modeling. In this study we calibrated three key parameters of the Variable Infiltration Capacity (VIC) model at every 1/8° grid-cell using machine learning-based maps of four streamflow characteristics for the conterminous United States (CONUS), with a total of 52,663 grid-cells. This new calibration approach, as an alternative to parameter regionalization, applied to ungauged regions too. A key difference made here is that we tried to regionalize physical variables (streamflow characteristics) instead of model parameters whose behavior may often be less well understood. The resulting parameter fields no longer presented any spatial discontinuities and the patterns corresponded well with climate characteristics, such as aridity and runoff ratio. The calibrated parameters were evaluated against observed streamflow from 704/648 (calibration/validation period) small-to-medium-sized catchments used to derive the streamflow characteristics, 3941/3809 (calibration/validation period) small-to-medium-sized catchments not used to derive the streamflow characteristics as well as five large basins. Comparisons indicated marked improvements in bias and Nash-Sutcliffe efficiency. Model performance was still poor in arid and semiarid regions, which is mostly due to both model structural and forcing deficiencies. Although the performance gain was limited by the relative small number of parameters to calibrate, the study and results here served as a proof-of-concept for a new promising approach for fine-scale hydrologic model calibrations.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1979

Predictability of upper-atmospheric density and composition

Empirical models of upper-atmospheric density and composition are employed in a number of areas, ranging from basic research in atmospheric and ionospheric physics to practical applications in satellite ephemeris prediction. Such models are based on various kinds of data sets and have varying levels of complexity, strengths, and weaknesses. The characteristics of several of the widely used models are described and studies in which the predictions of these models were compared with observational data are reviewed. The relative advantages and limitations of the models in current use are discussed as well as ways in which the models might be improved.

Straus, J. M.↗
DOE OSTI2015

Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description

A modification of the electronic and magnetic structure of a metalorganic complex by chemisorption at a metallic surface is addressed. The density functional theory (DFT) is applied to investigate a simplified form of a copper-dioxolene complex in a free state and connected to Au(111) surface with alkanethiol linkers. A systematic study of the dependence of the system electronic structure on the linker length is performed. It is found that the electronic structure of the complex is well preserved during the adsorption process. The magnetic moment of the Cu-dioxolene functional group is shown to be strictly correlated with the amount of the charge residing at the complex. On the basis of the DFT results, a model Hamiltonian of the adsorbed metalorganic system is proposed. The model is an extension of the Sandorfy's model of the alkanes and includes explicitly Coulomb interaction between electrons both within the alkane's backbone and the end group. We show that the latter feature is necessary to understand the evolution of the system's properties with the length of the linkers. The advantage of this approach is that it not only reproduces the main results of our DFT analysis but also provides a simple common basis to analyse a wide class of metal complexes bound to metal surfaces with alkanethiol linkers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

TU-AB-BRC-04: Commissioning of a New MLC Model for the GEPTS Monte Carlo System: A Model Based On the Leaf and Interleaf Effective Density

Purpose: To commission a new MLC model for the GEPTS Monte Carlo system. The model is based on the concept of leaves and interleaves effective densities Methods: GEPTS is a Monte Carlo system to be used for external beam planning verification. GEPTS incorporates detailed photon and electron transport algorithms (Med.Phys. 29, 2002, 835). A new GEPTS model for the Varian Millennium MLC is presented. The model accounts for: 1) thick (1 cm) and thin (0.5 cm) leaves, 2) tongue-and-groove design, 3) High-Transmission (HT) and Low-Transmission (LT) interleaves, and 4) rounded leaf end. Leaf (and interleaf) height is set equal to 6 cm. Instead of modeling air gaps, screw holes, and complex leaf heads, “effective densities” are assigned to: 1) thin leaves, 2) thick leaves, 3) HT-, and 4) LT-interleaves. Results: The new MLC model is used to calculate dose profiles for Closed-MLC and Tongue-and-Groove fields at 5 cm depth for 6, 10 and 15 MV Varian beams. Calculations are compared with 1) Pin-point ionization chamber transmission ratios and 2) EBT3 Radiochromic films. Pinpoint readings were acquired beneath thick and thin leaves, and HT and LT interleaves. The best fit of measured dose profiles was obtained for the following parameters: Thick-leaf density = 16.1 g/cc, Thin-leaf density = 17.2 g/cc; HT Interleaf density = 12.4 g/cc, LT Interleaf density = 14.3 g/cc; Interleaf thickness = 1.1 mm. Attached figures show comparison of calculated and measured transmission ratios for the 3 energies. Note this is the only study where transmission profiles are compared with measurements for 3 different energies. Conclusion: The new MLC model reproduces transmission measurements within 0.1%. The next step is to implement the MLC model for real plans and quantify the improvement in dose calculation accuracy gained using this model for IMRT plans with high modulation factors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Level density of the sd-nuclei—Statistical shell-model predictions

Accurate knowledge of the nuclear level density is important both from a theoretical viewpoint as a powerful instrument for studying nuclear structure and for numerous applications. For example, astrophysical reactions responsible for the nucleosynthesis in the universe can be understood only if we know the nuclear level density. We use the configuration-interaction nuclear shell model to predict nuclear level density for all nuclei in the sd-shell, both total and for individual spins (only with positive parity). To avoid the diagonalization in large model spaces we use the moments method based on statistical properties of nuclear many-body systems. In the cases where the diagonalization is possible, the results of the moments method practically coincide with those from the shell-model calculations. Using the computed level densities, we fit the parameters of the Constant Temperature phenomenological model, which can be used by practitioners in their studies of nuclear reactions at excitation energies appropriate for the sd-shell nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1976

Transition heating rates obtained on a matted and isolated 0.006 scale model (41-OT) space shuttle orbiter and external tank in the NASA/LaRC variable density hypersonic tunnel (IH17)

Model information and data obtained from wind tunnel tests performed on a 0.006 scale model of the Rockwell International space shuttle orbiter and external tank in the 18 inch Variable Density Hypersonic Wind Tunnel (VDHT) at NASA Langley Research Center are presented. Tests were performed at a Mach number of 8.0 over a Reynolds Number range from 0.1 to 10.0 million per foot at 0 deg and -5 deg angle of attack and 0 deg sideslip angle. Transition heating rates were determined using thin skin thermocouples located at various locations on the orbiter and ET. The test was conducted in three stages: orbiter plus external tank (mated configuration); orbiter alone, and external tank alone. The effects of boundary layer trips were also included in the test sequence. The plotted results presented show the effect of configuration interference on the orbiter lower surface and on the ET. Tabulated data are given.

Cummings, J.↗
DOE OSTI2016

Stochastic modelling of intermittent fluctuations in the scrape-off layer: Correlations, distributions, level crossings, and moment estimation

A stochastic model is presented for intermittent fluctuations in the scrape-off layer of magnetically confined plasmas. The fluctuations in the plasma density are modeled by a super-position of uncorrelated pulses with fixed shape and duration, describing radial motion of blob-like structures. In the case of an exponential pulse shape and exponentially distributed pulse amplitudes, predictions are given for the lowest order moments, probability density function, auto-correlation function, level crossings, and average times for periods spent above and below a given threshold level. Also, the mean squared errors on estimators of sample mean and variance for realizations of the process by finite time series are obtained. These results are discussed in the context of single-point measurements of fluctuations in the scrape-off layer, broad density profiles, and implications for plasma–wall interactions due to the transient transport events in fusion grade plasmas. The results may also have wide applications for modelling fluctuations in other magnetized plasmas such as basic laboratory experiments and ionospheric irregularities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Association‐based activity coefficient model for electrolyte solutions

Abstract This work presents an association‐based activity coefficient model that explicitly considers the solution nonideality due to associations among ions and solvent species. Built upon the electrolyte nonrandom two‐liquid (eNRTL) model, the model greatly improves the accuracy of eNRTL model for strongly associating electrolyte solutions due to presence of ionic species with high surface charge density. The model successfully correlates mean ionic activity coefficients of 46 aqueous single‐salt systems from 10 cations and 5 anions at 298.15 K up to their solubility limits. With the ion‐specific association parameters identified, the model accurately predicts activity and osmotic coefficients for aqueous mixed‐salt systems at 298.15 K. The temperature dependence of the model results has also been examined at 273–373 K. With superior accuracy over a wide range of concentration and temperature, the model represents a major advancement over eNRTL model and has a great potential to be a next‐generation model for electrolyte solutions.

Lin, Yu‐Jeng↗
DOE OSTI2019

First systematic study of L-shell opacity at stellar interior temperatures

The first systematic study of opacity dependence on atomic number at stellar interior temperatures is used to evaluate discrepancies between measured and modeled iron opacity [J. E. Bailey et al., Nature (London) 517, 56 (2015)]. High-temperature ( > 180 eV) chromium and nickel opacities are measured with ± 6-10% uncertainty, using the same methods employed in the previous iron experiments. The 10%-20% experiment reproducibility demonstrates experiment reliability. The overall model-data disagreements are smaller than for iron. However, the systematic study reveals shortcomings in models for density effects, excited states, and open L-shell configurations. The 30%-45% underestimate in the modeled quasicontinuum opacity at short wavelengths was observed only from iron and only at temperature above 180 eV. Thus, either opacity theories are missing physics that has nonmonotonic dependence on the number of bound electrons or there is an experimental flaw unique to the iron measurement at temperatures above 180 eV.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1973

Observations of the He II 304-A radiation in the night sky.

The intensity and spatial variations of the He II 304-A radiation in the night sky were measured to an altitude of 264 km from a sounding rocket launched from Thumba, India, on Mar. 10, 1970. The data obtained are presented in the form of an all-sky map and are compared with theoretical predictions. The data are not consistent either with diffusive equilibrium models of exospheric helium or with plausible models of helium in the interplanetary medium. The data can be fit with a constant-density plasmasphere model bounded at the magnetic shell L = 4 in combination with a tenuous gas of helium ions in the plasma sheet. Numerical results obtained with this model are compared with in situ satellite observations.

Paresce, F.↗
NASA NTRS2004

Modeling Images of Natural 3D Surfaces: Overview and Potential Applications

Generative models of natural images have long been used in computer vision. However, since they only describe the of 2D scenes, they fail to capture all the properties of the underlying 3D world. Even though such models are sufficient for many vision tasks a 3D scene model is when it comes to inferring a 3D object or its characteristics. In this paper, we present such a generative model, incorporating both a multiscale surface prior model for surface geometry and reflectance, and an image formation process model based on realistic rendering, the computation of the posterior model parameter densities, and on the critical aspects of the rendering. We also how to efficiently invert the model within a Bayesian framework. We present a few potential applications, such as asteroid modeling and Planetary topography recovery, illustrated by promising results on real images.

Jalobeanu, Andre↗
NASA NTRS2019

Microarcsecond VLBI Pulsar Astrometry with PSRπ II. Parallax Distances for 57 Pulsars

We present the results of PSRπ, a large astrometric project targeting radio pulsars using the Very Long Baseline Array (VLBA). From our astrometric database of 60 pulsars, we have obtained parallax-based distance measurements for all but 3, with a parallax precision that is typically ∼45 μas and approaches 10 μas in the best cases. Our full sample doubles the number of radio pulsars with a reliable (≳5σ) model-independent distance constraint. Importantly, many of the newly measured pulsars are well outside the solar neighborhood, and so PSRπ brings a near-tenfold increase in the number of pulsars with a reliable model-independent distance at d > 2 kpc. Our results show that both widely used Galactic electron density distribution models contain significant shortcomings, particularly at high Galactic latitudes. When comparing our results to pulsar timing, two of the four millisecond pulsars in our sample exhibit significant discrepancies in their proper motion estimates. With additional VLBI observations that extend our sample and improve the absolute positional accuracy of our reference sources, we will be able to additionally compare pulsar absolute reference positions between VLBI and timing, which will provide a much more sensitive test of the correctness of the solar system ephemerides used for pulsar timing. Finally, we use our large sample to estimate the typical accuracy attainable for differential VLBA astrometry of pulsars, showing that for sufficiently bright targets observed eight times over 18 months, a parallax uncertainty of 4 μas per arcminute of separation between the pulsar and calibrator can be expected.

A. T. Deller↗