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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

J=0,J=J{sub max}, and quadrupole pairing

We consider 2 neutrons and 2 protons in the g{sub 9/2} shell. Wave functions and energy levels are obtained for various interactions. The wavefunctions for states with total angular momentum I greater than or equal to 10 are not affected by what the pairing interaction (J=0T=1) is. Other parts of the interaction are therefore of increased importance. Furthermore, states with I greater than or equal to 12 are not affected by the J=2 interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Kinetic model describing self-limiting CO 2 diffusion in supported amine adsorbents

A reaction–diffusion shrinking core model describing the decay in diffusivity of supported amine sorbents upon CO 2 sorption under both simulated direct air capture and point source capture conditions is described. The decay in CO 2 diffusivity is associated with crosslinking in the aminopolymer samples and general pore blockage in the amino-silane derived samples, which occurs as CO 2 is adsorbed. The model is used to extract four kinetic parameters that govern the CO 2 uptake kinetics and working capacity: an apparent reaction rate constant, an initial effective diffusivity, and two dimensionless decay parameters. Ideally, an initially reaction limited system would allow for direct determination of the intrinsic reaction rate constant; however, sorption experiments suggest mass transfer resistances related to gas mixing, external boundary layers and intraparticle diffusion are present. Reaction rate constants are determined and agree well with theoretical values predicted with the Eyring equation parameterized using density functional theory energies from literature sources. The kinetic performance is expressed as the average effective diffusivity as a function of average conversion, which can be correlated to the dispersion of sorption sites on the support and the morphology of the active sorbent phase. Four supports are impregnated or grafted with amines, SBA-15, single-walled zeolite nanotubes (ZNT), Syloid SiO 2 , and γ-Al 2 O 3 . Due to its pore structure, γ-Al 2 O 3 supported amines can be modeled at the μm scale or at the nm scale, where the shell balance is on the μm-sized macroporous particle aggregate or on the nm-sized amine film on the surface of the Al 2 O 3 nanoparticles, which comprise the spherical particle aggregates. Faster diffusion rates are maintained under 400 ppm rather than 10% CO 2 due to a slower reaction rate giving a slower decay in diffusivity. In conclusion, this work provides a first principles kinetic analysis of CO 2 sorption where previous models are semi-empirical and use arbitrary kinetic parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Calibration of the Falcon Solid-state Energetic Electron Detector (SEED)

The Falcon Solid-state Energetic Electron Detector (FalconSEED) is an energetic charged particle sensor that has been developed and tested at the United States Air Force Academy in an effort to monitor electron flux across the energy range of 14 to 145 keV in geosynchronous orbit. This sensor has been developed to complement ongoing efforts by the Air Force Research Laboratory to advance a comprehensive space environment sensor suite, Compact Environmental Anomaly Sensor (CEASE3), for anomaly resolution. In addition, FalconSEED is intended to demonstrate the ability to operate a radiation sensor based on predominantly commercial off the shelf components in the geosynchronous environment. This paper describes the design, development, and calibration of FalconSEED. The electron energy spectrum of interest for the FalconSEED sensor is 14 to 145 keV, and is intended to supplement data acquired from the CEASE3 instrument for anomaly resolution. The calibrations at the Space Atmospheric Research Center at the United States Air Force Academy and Kirtland Air Force Base were used to first establish the conversion between histogram bin number and deposited energy in the sensor, and second have been used to determine the geometric factor as a function of energy. The FalconSEED will be integrated as a science payload on the Space Test Program Satellite-6 which also includes the first flight of the CEASE3 instrument and is scheduled to launch in 2021.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Growth of bi- and tri-layered graphene on silicon carbide substrate via molecular dynamics simulation

Molecular dynamics (MD) simulation with simulated annealing method is used to study the growth process of bi- and tri-layered graphene on a 6H-SiC (0001) substrate via molecular dynamics simulation. Tersoff-Albe-Erhart (TEA) potential is used to describe the inter-atomic interactions among the atoms in the system. The formation temperature, averaged carbon-carbon bond length, pair correlation function, binding energy and the distance between the graphene formed and the SiC substrate are quantified. The growth mechanism, graphitization of graphene on the SiC substrate and characteristics of the surface morphology of the graphene sheet obtained in our MD simulation compare well to that observed in epitaxially grown graphene experiments and other simulation works.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

One-dimensional edge state of Bi thin film grown on Si(111)

The geometric and electronic structures of the Bi thin film grown on Si(111) were investigated by using scanning tunneling microscopy and spectroscopy. We have found two types of edges, one of which hosts an electronic state localized one-dimensionally. We also revealed the energy dispersion of the localized edge state from the evolution of quasiparticle interference patterns as a function of energy. These spectroscopic findings well reproduce those acquired for the cleaved surface of the bulk Bi crystal [I. K. Drozdov et al., Nat. Phys. 10, 664 (2014)]. The present results indicate that the deposited Bi film provides a tractable stage for further scrutiny of the one-dimensional edge state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

MEASURING THE PULSE OF GRB 090618: A SIMULTANEOUS SPECTRAL AND TIMING ANALYSIS OF THE PROMPT EMISSION

We develop a new method for simultaneous timing and spectral studies of gamma-ray burst (GRB) prompt emission and apply it to make a pulse-wise description of the prompt emission of GRB 090618, the brightest GRB detected in the Fermi era. We exploit the large area (and sensitivity) of Swift/Burst Alert Telescope and the wide bandwidth of Fermi/Gamma-ray Burst Monitor to derive the parameters for a complete spectral and timing description of the individual pulses of this GRB, based on the various empirical relations suggested in the literature. We demonstrate that this empirical model correctly describes the other observed properties of the burst, such as the variation of the lag with energy and the pulse width with energy. The measurements also show an indication of an increase in the pulse width as a function of energy at low energies for some of the pulses, which is naturally explained as an off-shoot of some particular combination of the model parameters. We argue that these model parameters, particularly the peak energy at the beginning of the pulse, are the natural choices to be used for correlation with luminosity. The implications of these results for the use of GRBs as standard candles are briefly described.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Numerical experiments on the detailed energy conversion and spectrum studies in a corona current sheet

In this paper, we study the energy conversion and spectra in a corona current sheet (CS) by 2.5 dimensional MHD numerical simulations. Numerical results show that many Petschek-like fine structures with slow-mode shocks mediated by plasmoid instabilities develop during the magnetic reconnection process. The termination shocks can also be formed above the primary magnetic island and at the head of secondary islands. These shocks play important roles in generating thermal energy in a corona CS. For a numerical simulation with initial conditions close to the solar corona environment, the ratio of the generated thermal energy to the total dissipated magnetic energy is around 1/5 before secondary islands appear. After secondary islands appear, the generated thermal energy starts to increase sharply and this ratio can reach a value of about 3/5. In an environment with a relatively lower plasma density and plasma β, the plasma can be heated to a much higher temperature. After secondary islands appear, the one-dimensional energy spectra along the CS do not behave as a simple power law and the spectrum index increases with the wave number. The average spectrum index for the magnetic energy spectrum along the CS is about 1.8. The two-dimensional spectra intuitively show that part of the high energy is cascaded to large kx and ky space after secondary islands appear. The plasmoid distribution function calculated from numerical simulations behaves as a power law closer to f(ψ)∼ψ{sup −1} in the intermediate ψ regime. By using η{sub eff}=v{sub inflow}⋅L, the effective magnetic diffusivity is estimated to be about 10{sup 11} ∼ 10{sup 12} m{sup 2} s{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Exact conditions on the temperature dependence of density functionals

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Self-Similarity, Fractality and Entropy Principle in Collisions of Hadrons and Nuclei at Tevatron, RHIC and LHC

$z$-Scaling of inclusive spectra as a manifestation of self-similarity and fractality of hadron interactions is illustrated.The scaling for negative particle production in $Au+Au$ collisionsfrom BES-I program at RHIC is demonstrated. The scaling variable $z$ depends on the momentum fractions of the colliding objects carried by the interacting constituents, and momentum fractions of the produced objects in the scattered and recoil directions, which carries the inclusive particle and its counterpart, respectively. Structures of the colliding objects and fragmentation processes in final stateare expressed by fractal dimensions. Medium produced in the collisions is described by a specific heat. The scaling function $\psi(z)$ reveals energy, angular, multiplicity, and flavor independence.It has a power behavior at high $z$ (high $p_T$). Based on entropy principle and $z$-scaling, energy loss as a function of the collision energy, centrality and transverse momentum of inclusive particle is estimated.New conservation law including fractal dimensions is found. Quantization of fractal dimensions is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1990

Space radiation dose analysis for solar flare of August 1989

Potential dose and dose rate levels to astronauts in deep space are predicted for the solar flare event which occurred during the week of August 13, 1989. The Geostationary Operational Environmental Satellite (GOES-7) monitored the temporal development and energy characteristics of the protons emitted during this event. From these data, differential fluence as a function of energy was obtained in order to analyze the flare using the Langley baryon transport code, BRYNTRN, which describes the interactions of incident protons in matter. Dose equivalent estimates for the skin, ocular lens, and vital organs for 0.5 to 20 g/sq cm of aluminum shielding were predicted. For relatively light shielding (less than 2 g/sq cm), the skin and ocular lens 30-day exposure limits are exceeded within several hours of flare onset. The vital organ (5 cm depth) dose equivalent is exceeded only for the thinnest shield (0.5 g/sq cm). Dose rates (rem/hr) for the skin, ocular lens, and vital organs are also computed.

Nealy, John E.↗
DOE OSTI2016

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms for test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Global study of separable pairing interaction in covariant density functional theory

A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on the separable pairing interaction. The optimization of the scaling factors of this interaction to experimental data clearly reveals its isospin dependence in the neutron subsystem. However, the situation is less certain in the proton subsystem since similar accuracy of the description of pairing indicators can be achieved both with isospin-dependent and mass-dependent scaling factors. The differences in the functional dependencies of scaling factors lead to uncertainties in the prediction of proton and neutron pairing properties which are especially pronounced at high isospin and could have a significant impact on some physical observables. For a given part of the nuclear chart the scaling factors for spherical nuclei are smaller than those for deformed ones; this feature exists also in nonrelativistic density functional theories. Furthermore, its origin is traced back to particle-vibration coupling in odd-A nuclei which is missing in all existing global studies of pairing. Although the present investigation is based on the NL5(E) covariant energy density functional (CEDF), its general conclusions are expected to be valid also for other CEDFs built at the Hartree level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

AURORA - AUtonomous and Resilient Operation of energy systems with RenewAbles

This presentation provides an overview of the AURORA project. The objective of AURORA is to develop and validate novel functions for Energy Management Systems (EMS) containing Security Situational Awareness (SSA), Distributed Microgrid Coordination (DMC), Autonomous Microgrid Restoration (AMR).

14 SOLAR ENERGY↗
DOE OSTI2014

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

As is now well established, a first order expansion of the Hohenberg–Kohn total energy density functional about a trial input density, namely, the Harris–Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Dielectric Function Spectra and Critical-Point Energies of Cu2ZnSnSe4 from 0.5 to 9.0 eV

We present dielectric function {var_epsilon} = {var_epsilon}{sub 1} + i{var_epsilon}{sub 2} spectra and critical-point energies of Cu{sub 2}ZnSnSe{sub 4} determined by spectroscopic ellipsometry from 0.5 to 9.0 eV. We reduce artifacts from surface overlayers to the maximum extent possible by performing chemical-mechanical polishing and wet-chemical etching of the surface of a Cu{sub 2}ZnSnSe{sub 4} thin film. Ellipsometric data are analyzed by the multilayer model and the {var_epsilon} spectra are extracted. The data exhibit numerous spectral features associated with critical points, whose energies are obtained by fitting standard lineshapes to second energy derivatives of the data. The experimental results are in good agreement with the {var_epsilon} spectra calculated within the GW quasi-particle approximation, and possible origins of the pronounced critical-point structures are identified.

14 SOLAR ENERGY↗
DOE OSTI2023

Cluster model of C 12 in the density functional theory framework

We employ the constrained density functional theory to investigate cluster phenomena for the 12 C nucleus. The proton and neutron densities are generated from the placement of three 4 He nuclei (α particles) geometrically. These densities are then used in a density constrained Hartree-Fock calculation that produces an antisymmetrized state with the same densities through energy minimization. In the calculations no a priori analytic form for the single-particle states is assumed and the full energy density functional is utilized. The geometrical scan of the energy landscape provides the ground state of 12 C as an equilateral triangular configuration of three αs with molecular bond like structures. The use of the nucleon localization function provides further insight to these configurations. One can conclude that these configurations are a hybrid between a pure mean-field and a pure α particle condensate. Furthermore, this development could facilitate density functional theory based fusion calculations with a more realistic 12 C ground state.

6 ≤ A ≤ 19↗
DOE OSTI2015

Optical properties of armchair (7, 7) single walled carbon nanotubes

Full potential linearized augmented plane waves method with the generalized gradient approximation for the exchange-correlation potential was applied to calculate the optical properties of (7, 7) single walled carbon nanotubes. The both x and z directions of the incident photons were applied to estimate optical gaps, dielectric function, electron energy loss spectroscopies, optical conductivity, optical extinction, optical refractive index and optical absorption coefficient. The results predict that dielectric function, ε (ω), is anisotropic since it has higher peaks along z-direction than x-direction. The static optical refractive constant were calculated about 1.4 (z-direction) and 1.1 (x- direction). Moreover, the electron energy loss spectroscopy showed a sharp π electron plasmon peaks at about 6 eV and 5 eV for z and x-directions respectively. The calculated reflection spectra show that directions perpendicular to the tube axis have further optical reflection. Moreover, z-direction indicates higher peaks at absorption spectra in low range energies. Totally, increasing the diameter of armchair carbon nanotubes cause the optical band gap, static optical refractive constant and optical reflectivity to decrease. On the other hand, increasing the diameter cause the optical absorption and the optical conductivity to increase. Moreover, the sharp peaks being illustrated at optical spectrum are related to the 1D structure of CNTs which confirm the accuracy of the calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Chronic obstructive pulmonary disease among former United States Department of Energy workers: comorbidities and lung function changes

Chronic Obstructive Pulmonary Disease (COPD) is a major cause of morbidity and mortality in the United States and is frequently associated with multiple comorbidities which lead to poor COPD outcomes in the general population. However, little is known regarding COPD comorbidities in occupational cohorts whose exposure experiences could result in differences in comorbidities compared to the general population. These differences may also be important for assessing COPD outcomes such as lung function changes or decline. Therefore, the objectives of this study were to: (1) identify and describe clusters of COPD comorbidities among Department of Energy (DOE) former workers; (2) assess if the attributes of the identified clusters differ from those identified among the general population based on the published literature, and (3) identify predictors of lung function changes and decline among DOE former workers.

60 APPLIED LIFE SCIENCES↗