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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Modeling the Transfer Function for the Dark Energy Survey

We present a forward-modeling simulation framework designed to model the data products from the Dark Energy Survey (DES). This forward-model process can be thought of as a transfer function—a mapping from cosmological/astronomical signals to the final data products used by the scientists. Using output from the cosmological simulations (the Blind Cosmology Challenge), we generate simulated images (the Ultra Fast Image Simulator) and catalogs representative of the DES data. In this work we demonstrate the framework by simulating the 244 deg 2 coadd images and catalogs in five bands for the DES Science Verification data. The simulation output is compared with the corresponding data to show that major characteristics of the images and catalogs can be captured. We also point out several directions of future improvements. Two practical examples—star-galaxy classification and proximity effects on object detection—are then used to illustrate how one can use the simulations to address systematics issues in data analysis. With clear understanding of the simplifications in our model, we show that one can use the simulations side-by-side with data products to interpret the measurements. This forward modeling approach is generally applicable for other upcoming and future surveys. It provides a powerful tool for systematics studies that is sufficiently realistic and highly controllable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Propagation of statistical uncertainties of Skyrme mass models to simulations of r -process nucleosynthesis

Uncertainties in nuclear models have a major impact on simulations that aim at understanding the origin of heavy elements in the universe through the rapid neutron capture process ( r process) of nucleosynthesis. Within the framework of the nuclear density functional theory, we use results of Bayesian statistical analysis to propagate uncertainties in the parameters of energy density functionals to the predicted r -process abundance pattern, by way not only of the nuclear masses but also through the influence of the masses on β -decay and neutron capture rates. We point out the importance of the nonequilibrium end stage of the r process in determining the width of the resulting abundance pattern uncertainty bands. We additionally make the first identifications of specific parameters of Skyrme-like energy density functionals which show tentative correlations with particular aspects of the r -process abundance pattern. While previous studies have explored the reduction in the abundance pattern uncertainties due to anticipated new measurements of neutron-rich nuclei, here we point out that an even larger reduction will occur when these new measurements are used to reduce the uncertainty of model predictions of masses, which are then propagated through to the abundance pattern. We make a quantitative prediction for how large this reduction will be.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage

Functional materials for energy conversion and storage show strong coupling between electrochemistry and mechanics. For instance, ceramics developed as electrodes for both solid oxide fuel cells and batteries exhibit cyclic volumetric expansion upon reversible ion transport. Such chemomechanical coupling is typically far from thermodynamic equilibrium, and thus is challenging to quantify experimentally and computationally. In situ measurements and atomistic simulations are under rapid development to explore how this coupling can be used to potentially improve both device performance and durability. In this work, we review the commonalities of coupling between electrochemical and mechanical states in fuel cell and battery materials, illustrating with specific cases the progress in materials processing, in situ characterization, and computational modeling and simulation. We also highlight outstanding questions and opportunities in these applications – both to better understand the limiting mechanisms within the materials and to significantly advance the durability and predictability of device performance required for renewable energy conversion and storage.

25 ENERGY STORAGE↗
DOE OSTI2015

Reduced density-matrix functional theory: Correlation and spectroscopy

In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications

We report the availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H 2 ) under given parameters of pressure swing and temperature. Previously, we compiled the H2Bind275 data set consisting of equilibrium geometries and assessed the performance of 55 density functionals over this data set (Veccham, S. P.; Head-Gordon, M. J. Chem. Theory Comput. 2020, 16, 4963-4982). As it is crucial for computational tools to accurately model the entire potential energy curve (PEC), in addition to the equilibrium geometry, we extended this data set with 389 new data points to include two compressed and three elongated geometries along 78 PECs for H 2 binding, forming the H2Bind78 × 7 data set. By assessing the performance of 55 density functionals on this significantly larger and more comprehensive H2Bind78 × 7 data set, we identified the best performing density functionals for H 2 binding applications: PBE0-DH, ωB97X-V, ωB97M-V, and DSD-PBEPBE-D3(BJ). The addition of Hartree-Fock exchange improves the performance of density functionals, albeit not uniformly throughout the PEC. We recommend the usage of ωB97X-V and ωB97M-V density functionals as they offer good performance for both geometries and energies. In addition, we also identified B97M-V and B97M-rV as the best semilocal density functionals for predicting H 2 binding energy at its equilibrium geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Tungsten Blister Formation Kinetic as a Function of Fluence, Ion Energy and Grain Orientation Dependence Under Hydrogen Plasma Environment

This work deals with the formation kinetic of tungsten (W) blisters under smooth plasma conditions, i.e. low hydrogen flux and energy in order to analyze the first stages of their formation. In addition, we focus on determining the W grain orientation where blisters grow preferentially. For this purpose, mirror-polished polycrystalline tungsten samples were exposed to hydrogen plasma under fixed hydrogen flux of 2.2 × 10{sup 20} m{sup −2} s{sup −1}, with a fluence in the range of ~ 10{sup 24} m{sup −2}, ion energy of ~ 20, 120 and 220 eV, and sample surface temperature of ~ 500 K. The formation of blisters at the surface was investigated using SEM, AFM and EBSD to determine the size, the distribution and the orientation of grain where blisters are formed, respectively. The critical fluence for initiating blisters was established around 2.3 × 10{sup 24} m{sup −2}. The evolution of blister size distribution and density is discussed as function of fluence and ion energy. At lower ion energy, i.e. 20 eV, only nanoblisters (less than 150 nm) are observed whatever the fluence value (1.5 and 2.3 × 10{sup 24} m{sup −2}). At higher ion energy i.e. 120 and 220 eV, micrometric (~ few to tens of µm) blisters are observed and their density highly depends on fluence. We show that blisters can also be formed on (001) oriented grains contrarily to previous results from the literature where the (111) orientation seemed more favorable. Such information is of importance for tungsten based fusion tokamak operation and design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Semi-classical approximation description of static properties of nuclei

In this report, we present recent development in semi-classical description of static properties of nuclei. By employing the Wigner transform, we derive simple semiclassical approximations for evaluating properties of nuclear system. We present results of calculations of static properties, using the energy density functional associated with Skyrme effective nucleon–nucleon interaction. In particular, we consider properties of the Wigner distribution function, line of beta stability, Coulomb and symmetry energies, deformation energies, equation of state, nuclear radii, and single-particle level density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Linearity Response of Ca2+- Doped CeBr3 as a Function of Gamma-Ray Energy

An aliovalently calcium-doped cerium tribromide (CeBr3:Ca2+) crystal was prepared with a gamma-energy resolution (FWHM) of 3.2% at the 137Cs 662 keV gamma energy. We completed a crystal assessment and calculated the predictive performance and physical characteristics using density functional theory (DFT) formalism. Detector performance, characteristics, calcium doping concentration, and crystal strength are reported. The structural, electronic, and optical properties of CeBr3 crystals were investigated using the DFT within generalized gradient approximation. Specifically, we see excellent linearity of photons per unit energy with the aliovalent CeBr3:Ca2+ crystal. Proportionality of light yield is one area of performance in which Ce-doped and Ce-based lanthanide halides excel. Maintaining proportionality is the key to producing a strong, high-performance scintillator. Relative light yield proportionality was measured for both doped and undoped samples of CeBr3 to ensure no loss in performance was incurred by doping. The light output and proportionality for doped CeBr3, however, appears to be similar to that of undoped CeBr3. The new crystal was subjected to additional testing and evaluation, including a benchmark spectroscopy assessment. Results, which present energy resolution as a function of energy, are summarized. Typical spectroscopy results using a 137Cs radiation source are shown for our crystallites with diameters <1 cm. We obtain energy resolution of 3.2% before packing the crystallite in a sealed detector container and 4.5% after packing. Spectra were also obtained for 241Am, 60Co, 228Th, and background to illustrate the spectrosocopic quality of CeBr3:Ca2+ over a broader energy range.

aliovalent substitution↗
DOE OSTI2018

Positive Column of a High-Modulation Depth Discharge Current Without Stepwise Ionization

The positive column of a gas discharge in helium is investigated for high-modulation-depth discharge current without stepwise ionization. The electron energy distribution function for different discharge current oscillation phases, the electron concentration, and the longitudinal electric field strength are measured in helium gas-discharge plasma. The electric field modulation effect and the change of the electron energy distribution function over the period at frequencies less than the reciprocal ambipolar diffusion time are detected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

K{sub α} and bremsstrahlung x-ray radiation backlighter sources from short pulse laser driven silver targets as a function of laser pre-pulse energy

Measurements of silver K-shell and bremsstrahlung emission from thin-foil laser targets as a function of laser prepulse energy are presented. The silver targets were chosen as a potential 22 keV backlighter source for the National Ignition Facility Experiments. The targets were irradiated by the Titan laser with an intensity of 8 × 10{sup 17} W/cm{sup 2} with 40 ps pulse length. A secondary nanosecond timescale laser pulse with controlled, variable energy was used to emulate the laser prepulse. Results show a decrease in both K{sub α} and bremsstrahlung yield with increasing artificial prepulse. Radiation hydrodynamic modeling of the prepulse interaction determined that the preplasma and intact target fraction were different in the three prepulse energies investigated. Interaction of the short pulse laser with the resulting preplasma and target was then modeled using a particle-in-cell code PSC which explained the experimental results. The relevance of this work to future Advanced Radiographic Capability laser x-ray backlighter sources is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

Significance It is primarily at their surfaces that solids interact with their environments. What is the physics behind the measurable properties of clean metallic surfaces? To answer this question, we calculate surface energies, work functions, and surface interlayer relaxations for aluminum and seven d -electron metals, using a sequence of exchange-correlation density functionals of increasing sophistication. While the simplest one, the local density approximation, works well through error cancellation, the usually more realistic Perdew–Burke–Ernzerhof functional underestimates both surface energies and work functions. The more advanced functionals, including the new strongly constrained and appropriately normed (SCAN) and SCAN+rVV10, demonstrate the unexpected importance of intermediate and long-range van der Waals attraction (seamlessly included in the random phase approximation).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground-state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random (stochastic) orbitals leading to linear and often sub-linear scaling of certain ground-state observables at the account of introducing a statistical error. Schemes to reduce the noise are essential, for example, for determining the structure using the forces obtained from sDFT. Recently, we have introduced two embedding schemes to mitigate the statistical fluctuations in the electron density and resultant forces on the nuclei. Both techniques were based on fragmenting the system either in real space or slicing the occupied space into energy windows, allowing for a significant reduction in the statistical fluctuations. For chemical accuracy, further reduction of the noise is required, which could be achieved by increasing the number of stochastic orbitals. However, the convergence is relatively slow as the statistical error scales as 1 / N &#x3C7; according to the central limit theorem, where N χ is the number of random orbitals. In this paper, we combined the embedding schemes mentioned above and introduced a new approach that builds on overlapped fragments and energy windows. The new approach significantly lowers the noise for ground-state properties, such as the electron density, total energy, and forces on the nuclei, as demonstrated for a G-center in bulk silicon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Kinetic simulation of a 50 mTorr capacitively coupled argon discharge over a range of frequencies and comparison to experiments

The effect of driving frequency in the range of 13.56–73 MHz on electron energy distribution and electron heating modes in a 50 mTorr capacitively coupled argon plasma discharge is studied using 1D-3V particle-in-cell simulations. Calculated electron energy probability functions exhibit three distinct “temperatures” for low-, mid-, and high-energy electrons at all the studied driving frequencies. When compared to published experimental data, the calculated probability functions show a reasonable agreement for the energy range resolved in the measurements (about 2–10 eV). Discrepancies due to limitations in experimental energy resolution outside this range lead to differences between computational and experimental values of the electron number density determined from the distribution functions, and the predicted effective electron temperature is within 25% of experimental values. The impedance of the discharge is interpreted in terms of a homogeneous equivalent circuit model, and the driving frequency dependence of the inferred combined sheath thickness is found to obey a known, theoretically derived, power law. The average power transferred from the field to the electrons (electron heating) is computed, and a region of negative heating near the sheath edge, particularly at higher driving frequencies, is identified. Analysis of the electron momentum equation shows that electron inertia, which on temporal averaging would be zero in a linear regime, is responsible for negative values of power deposition near the sheath edge at high driving frequencies due to the highly nonlinear behavior of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

SU-E-T-30: A Factor for Converting Dose to a Gold Nanoparticle Mixture to a Biologically-Relevant Dose

Purpose: Monte Carlo studies of gold nanoparticle (GNP) dose enhancement on macroscopic scales in radiotherapy have modeled GNPs in tissue as a homogeneous mixture of gold and tissue. Using an explicit model of GNPs randomly positioned in a small volume (1 µm{sup 3}) of tissue, this study aims to quantify the dose to the biologically relevant component of a goldtissue mixture, enabling a conversion from macroscopically-scored dose. Methods: Using the PENELOPE Monte Carlo code with the penEasy package, we modeled a 1 µm{sup 3} volume containing either a tissue-gold mixture or GNPs suspended in ICRU 4-component tissue at various gold concentrations (0, 5, 10, and 15 mg Au/g tissue) and GNP diameters (20, 30, 40, 50 nm). The volume was irradiated with monoenergetic photon and electron beams, ranging from 110 eV to 6 MeV. Interaction forcing was utilized to increase simulation efficiency. Energy deposition was scored in the tissue for each case and was converted to dose. For each scenario, we calculated a conversion factor, the ratio of dose-to-tissue to dose-to-mixture as a function of energy. Results: The conversion factor was plotted as a function of energy for both photons and electrons. For electrons, the conversion factor was relatively unaffected by any of the parameters, including energy, ranging between 0.98–1.02. For photons, the factor was very energy dependent, with a range of 0.49–1.02. The factor was lowest for 10–100 keV photons. The conversion factor generally decreased with increasing GNP concentration and increasing GNP size. Conclusion: With a large variation in the conversion factor with incident energy, dose deposition is dependent on the spectrum incident on a volume. By scoring the energy spectrum in a given volume, one can provide a scenario-specific conversion factor, allowing fast, detailed Monte Carlo simulations without the need for explicit GNP-definition.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1998

The Dissociation Energies of He2, HeH, and ArH; A Bond Function Study

The bond energies and bond lengths are determined for He2, HeH, and ArH at the CCSD(T) level using both atom-centered basis sets and those that include bond functions. The addition of bond functions dramatically improves the rate of convergence of the results with respect to the size of the atom-centered basis set; with bond functions, triple zeta atom-centered basis set, outperform quintuple zeta basis sets without bond functions. The addition of bond functions also reduces the number of diffuse functions that must be added to the atom-centered sets. Employing bond functions appear to offer a very cost effective method of computing the interaction between weakly bound systems, especially for He.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2012

First-principles studies on linear and nonlinear optical effects in Ln{sub 4}GaSbS{sub 9} (Ln=Ce-Nd, Sm, Gd-Tm, Lu)

Density functional theory (DFT) calculations have been performed on electronic structures of 11 middle-infrared (mid-IR) nonlinear optical quaternary sulfides: Ln{sub 4}GaSbS{sub 9} (Ln=Ce-Nd, Sm, Gd-Tm, Lu). Our results show that Ln{sub 4}GaSbS{sub 9} are indirect gap semiconductors with a slight band gap increase from Ce to Lu. Their linear optical properties, including refractive index, absorption coefficient and energy loss function, as well as the nonlinear optical coefficients including static d{sub 31}, d{sub 32}, d{sub 33} and dynamic d{sub 32}, are calculated. More importantly, the strong SHG response of Ln{sub 4}GaSbS{sub 9} can be attributed to the electronic transitions from S 3p states in valence bands (VB) to Sb-S and Ln-S antibonding states (CB). - Graphical Abstract: Density functional theory (DFT) calculations on Ln{sub 4}GaSbS{sub 9} reveal their linear optical properties, including refractive index, adsorption coefficient and energy loss function, the nonlinear optical coefficients including static d{sub 31}, d{sub 32}, d{sub 33} and dynamic d{sub 32}, as well as the origins of the strong SHG response. Highlights: Black-Right-Pointing-Pointer First-principles studies on a newly discovered NLO active family Ln{sub 4}GaSbS{sub 9}. Black-Right-Pointing-Pointer Reports static SHG coefficients (d{sub 31}, d{sub 32}, d{sub 33}) and dynamic d{sub 32}. Black-Right-Pointing-Pointer Reveals the origin of the strong SHG response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pauli potential formalism at finite temperature

At zero temperature, the Pauli potential—the functional derivative of the Pauli kinetic energy density functional—is the key to the accuracy of the orbital-free density functional theory (OFDFT) as it is supposed to capture all the effects associated with the Pauli exclusion principle. Here, we extend this concept to finite temperature by defining Pauli free energy and the modified Pauli free energy, both representing the natural generalizations of the Pauli term from zero- T to finite- T . We discuss their physical interpretation, the mathematical nuances, and the applicability, arguing that the modified Pauli potential should be used as an extension of the zero- T counterpart within the OF-DFT framework. Through analytical and numerical methods, we then analyze some of the exact properties concerning the modified Pauli free- and kinetic-energy terms and examine the temperature dependence of the modified Pauli potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Bauschlicher, Charles W., Jr.↗