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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Flow and evaporation in single micrometer and nanometer scale pipes

We report measurements of pressure driven flow of fluids entering vacuum through a single pipe of micrometer or nanometer scale diameter. Nanopores were fabricated by etching a single ion track in polymer or mica foils. A calibrated mass spectrometer was used to measure the flow rates of nitrogen and helium through pipes with diameter ranging from 10 μm to 31 nm. The flow of gaseous and liquid nitrogen was studied near 77 K, while the flow of helium was studied from the lambda point (2.18 K) to above the critical point (5.2 K). Flow rates were controlled by changing the pressure drop across the pipe in the range 0–31 atm. When the pressure in the pipe reached the saturated vapor pressure, an abrupt flow transition was observed. A simple viscous flow model is used to determine the position of the liquid/vapor interface in the pipe. The observed mass flow rates are consistent with no slip boundary conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures

A detailed plane-wave density functional theory investigation of the solid-state properties of the extended organometallic system Pb{sub 3}C{sub 6}X{sub 6} for X = O, S, Se, and Te has been performed. Initial geometry parameters for the Pb-X and C-X bond distances were obtained from optimized calculations on molecular fragment models. The Pb{sub 3}C{sub 6}X{sub 6} extended solid molecular structures were constructed in the space group P6/mmm on the basis of the known structure for X = S. Ground-state geometries, band gap energies, densities of states, and charge densities were calculated with the PBE-generalized gradient exchange-correlation functional and the HSE06 hybrid exchange-correlation functional. The PBE band gap energies were found to be lower than the HSE06 values by >0.7 eV. The band energies at points of high symmetry along the first Brillouin zone in the crystal were larger than the overall band gap of the system. Pb{sub 3}C{sub 6}O{sub 6} was predicted to be a direct semiconductor ({Lambda} point) with a PBE band gap of 0.28 eV and an HSE06 band gap of 1.06 eV. Pb{sub 3}C{sub 6}S{sub 6} and Pb{sub 3}C{sub 6}Se{sub 6} were predicted to have indirect band gaps. The PBE band gap for Pb{sub 3}C{sub 6}S{sub 6} was 0.98 eV, and the HSE06 band gap was 1.91 eV. The HSE06 value is in good agreement with the experimentally observed band gap of 1.7 eV. Pb{sub 3}C{sub 6}Se{sub 6} has a PBE band gap of 0.56 eV and a HSE06 band gap of 1.41 eV. Pb{sub 3}C{sub 6}Te{sub 6} was predicted to be metallic with both of the PBE and HSE06 functionals. A detailed analysis of the PBE band structure and partial density of states at two points before and after the metallic behavior reveals a change in orbital character indicative of band crossing in Pb{sub 3}C{sub 6}Te{sub 6}. These results show that the band gap energies can be fine-tuned by changing the substituent X atom.

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

Phonon Properties of CoSb2 Single Crystals

The phonon properties of CoSb{sub 2} have been investigated by Raman scattering spectroscopy and lattice dynamics calculations. Sixteen out of eighteen Raman active modes predicted by factor-group analysis are experimentally observed and assigned. The calculated and measured phonon energies at the {Lambda} point are in very good agreement. The temperature dependence of the A{sub g} symmetry modes is well represented by phonon-phonon interactions without contribution from any other phonon or electron related interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

ROSE Castor

ROSE Castor is a tool enabling automated verification of C++, built off of the ROSE compiler framework and the Why3 framework. Castor defines a verification language for providing specifications of C++ code, letting users perform automated functional formal verification of their C++ code. Castor is designed to target C++17, and supports a subset of the language, including classes, functions, templates, integers and booleans, pointers and references, and single inheritance. Castor currently does not support multiple or virtual inheritance, virtual functions, floating-point, threading, lambda functions, or the C++ STL, though some of these are planned in future updates. Castor ships with an in-house parser for parsing verification conditions.

Lane, PhillipA [Lawrence Livermore National Labora↗
DOE OSTI2011

Commensurability effects in one-dimensional Anderson localization: Anomalies in eigenfunction statistics

Highlights: > Statistics of normalized eigenfunctions in one-dimensional Anderson localization at E = 0 is studied. > Moments of inverse participation ratio are calculated. > Equation for generating function is derived at E = 0. > An exact solution for generating function at E = 0 is obtained. > Relation of the generating function to the phase distribution function is established. - Abstract: The one-dimensional (1d) Anderson model (AM), i.e. a tight-binding chain with random uncorrelated on-site energies, has statistical anomalies at any rational point f=(2a)/({lambda}{sub E}) , where a is the lattice constant and {lambda}{sub E} is the de Broglie wavelength. We develop a regular approach to anomalous statistics of normalized eigenfunctions {psi}(r) at such commensurability points. The approach is based on an exact integral transfer-matrix equation for a generating function {Phi}{sub r}(u, {phi}) (u and {phi} have a meaning of the squared amplitude and phase of eigenfunctions, r is the position of the observation point). This generating function can be used to compute local statistics of eigenfunctions of 1d AM at any disorder and to address the problem of higher-order anomalies at f=p/q with q > 2. The descender of the generating function P{sub r}({phi}){identical_to}{Phi}{sub r}(u=0,{phi}) is shown to be the distribution function of phase which determines the Lyapunov exponent and the local density of states. In the leading order in the small disorder we derived a second-order partial differential equation for the r-independent ('zero-mode') component {Phi}(u, {phi}) at the E = 0 (f=1/2 ) anomaly. This equation is nonseparable in variables u and {phi}. Yet, we show that due to a hidden symmetry, it is integrable and we construct an exact solution for {Phi}(u, {phi}) explicitly in quadratures. Using this solution we computed moments I{sub m} = N< vertical bar {psi} vertical bar {sup 2m}> (m {>=} 1) for a chain of the length N {yields} {infinity} and found an essential difference between their m-behavior in the center-of-band anomaly and for energies outside this anomaly. Outside the anomaly the 'extrinsic' localization length defined from the Lyapunov exponent coincides with that defined from the inverse participation ratio ('intrinsic' localization length). This is not the case at the E = 0 anomaly where the extrinsic localization length is smaller than the intrinsic one. At E = 0 one also observes an anomalous enhancement of large moments compatible with existence of yet another, much smaller characteristic length scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The Electronic Properties of Single-Layer and Multilayer MoS 2 under High Pressure

Here, we analyze the changes in the electronic structures of single-layer and multilayet MoS 2 under pressure using first-principles methods including van der Waals interactions. The bond angle is found, in single-layer MoS 2 , to control the electronic structure around the band gap under the pressure. For multilayer and bulk MoS 2 , the changes in electronic structure under pressure are mainly controlled by the coupling of layers. Under pressure, the band gap of single-layer MoS 2 changes from direct to indirect, while multilayer MoS 2 , becomes a band Metal. Finally, analysis of the real-space distribution of band-decomposed charge density shows that this behavior can be understood in terms of the different Mo d-electron orbitals making up the states near band gap indluding those at-the top of valence band of Gamma and K points and the bottom of conduction band along Lambda and at the K point.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dark Energy Survey Year 1 Results: Joint Analysis of Galaxy Clustering, Galaxy Lensing, and CMB Lensing Two-point Functions

We perform a joint analysis of the auto and cross-correlations between three cosmic fields: the galaxy density field, the galaxy weak lensing shear field, and the cosmic microwave background (CMB) weak lensing convergence field. These three fields are measured using roughly 1300 sq. deg. of overlapping optical imaging data from first year observations of the Dark Energy Survey and millimeter-wave observations of the CMB from both the South Pole Telescope Sunyaev-Zel'dovich survey and Planck. We present cosmological constraints from the joint analysis of the two-point correlation functions between galaxy density and galaxy shear with CMB lensing. We test for consistency between these measurements and the DES-only two-point function measurements, finding no evidence for inconsistency in the context of flat $\Lambda$CDM cosmological models. Performing a joint analysis of five of the possible correlation functions between these fields (excluding only the CMB lensing autospectrum) yields $S_{8}\equiv \sigma_8\sqrt{\Omega_{\rm m}/0.3} = 0.782^{+0.019}_{-0.025}$ and $\Omega_{\rm m}=0.260^{+0.029}_{-0.019}$. We test for consistency between these five correlation function measurements and the Planck-only measurement of the CMB lensing autospectrum, again finding no evidence for inconsistency in the context of flat $\Lambda$CDM models. Combining constraints from all six two-point functions yields $S_{8}=0.776^{+0.014}_{-0.021}$ and $\Omega_{\rm m}= 0.271^{+0.022}_{-0.016}$. These results provide a powerful test and confirmation of the results from the first year DES joint-probes analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Measurement of the branching fractions of the singly Cabibbo-suppressed decays $$ {\Lambda}_{\textrm{c}}^{+}\to \textrm{p}\eta $$ and $$ {\Lambda}_{\textrm{c}}^{+}\to \textrm{p}\omega $$

Abstract Based on 4.5 fb −1 e + e − collision data collected with BESIII detector at seven energy points between 4.600 and 4.699 GeV, the branching fractions for$$ {\Lambda}_c^{+}\to p\eta $$ Λ c + → pη and$$ {\Lambda}_c^{+}\to p\omega $$ Λ c + → pω were measured by means of single-tag method. The branching fractions of$$ {\Lambda}_c^{+}\to p\eta $$ Λ c + → pη and$$ {\Lambda}_c^{+}\to p\omega $$ Λ c + → pω are determined to be (1.57±0.11 stat ±0.04 syst )×10 −3 and (1.11±0.20 stat ±0.07 syst )×10 −3 , with a statistical significance of greater than 10σand 5.7σ, respectively. These results are consistent with the previous measurements by BESIII, LHCb and Belle, and the result of$$ {\Lambda}_c^{+}\to p\eta $$ Λ c + → pη is the most precise to date.

Physics↗
DOE OSTI2020

O 2 dosage as a descriptor of TWC performance under lean/rich dithering in stoichiometric natural gas engines

The effects of oscillations in gas composition, known as lean/rich dithering, on the performance of a commercial Pd-based three-way catalyst (TWC) for stoichiometric natural gas (NG) engines were evaluated using synthetic exhaust flow reactor experiments. Under simulated NG exhaust conditions, NO conversion was intimately correlated to CH 4 conversion at slightly fuel-rich operating conditions. CH 4 conversion significantly varied with lambda (or O 2 concentration) and depended on the direction of the lambda change. The dynamic CH 4 conversion is likely related to the change of catalyst oxidation state and structures of Pd active sites. The CH 4 -NO cross-over point was found at a rich-biased lambda rather than stoichiometry. Compared to static operation, catalyst performance was much higher under a realistic dithering condition. The impacts of dithering parameters including amplitude and frequency on CH 4 and NO conversions were explored. O 2 dosage is proposed as an effective descriptor of the TWC dithering performance. In the O 2 -dosage space, the performance of distinct dithering parameters collapse, helping to elucidate the fundamental influence of dithering parameters on TWC performance. With the help of O2 dosage, an optimal operating window leading to high CH 4 and NO conversions was identified. A higher dithering amplitude is required to keep the catalyst in a reduced state for higher CH 4 and NO conversions, while an appropriate O 2 dosage that does not exceed the breakthrough OSC is necessary to avoid excess O 2 that results in NO slip. The dithering amplitude and O 2 -dosage-metric maps provide a new method for studying dynamic TWC performance and identifying optimum operation strategies.

03 NATURAL GAS↗
DOE OSTI2022

Systematic study of projection biases in weak lensing analysis

We present a systematic study of projection biases in the weak lensing analysis of the first year of data from the Dark Energy Survey (DES) experiment. In the analysis we used a $\Lambda$CDM model and three two-point correlation functions. We show that these biases are a consequence of projecting, or marginalizing, over parameters like $h$, $\Omega_b$, $n_s$ and $\Omega_\nu h^2$ that are both poorly constrained and correlated with the parameters of interest like $\Omega_m$, $\sigma_8$ and $S_8$. Covering the relevant parameter space we show that the projection biases are a function of where the true values of the poorly constrained parameters lie with respect to the parameter priors. For example, biases in the position of the posteriors can exceed the 1.5$\sigma$ level if the true values of $h$ and $n_s$ are close to the top of the prior's range and the true values of $\Omega_b$ and $\Omega_\nu h^2$ are close to the bottom of the range of their priors. We also show that in some cases the 1D credible intervals can be over-specified by as much as 30% and coverage can be as low as 27%. Finally we estimate these projection biases for the analysis of three and six years worth of DES data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

LIBS Spectral Data for a Mixed Actinide Fuel Pellet Containing Uranium, Plutonium, Neptunium and Americium (V.1)

Laser-induced breakdown spectroscopy (LIBS) was used to analyze a mixed actinide fuel pellet containing 75% UO 2 /20% PuO 2 /3% AmO 2 /2% NpO 2 . The preliminary data shown here is the first report of LIBS analysis of a mixed actinide fuel pellet, to the authors knowledge. The LIBS spectral data was acquired in a plutonium facility at Los Alamos National Laboratory where the sample was contained within a glove box. The initial installation of the glove box was not intended for complete ultraviolet (UV), visible (VIS) and near infrared (NIR) transmission, therefore the LIBS spectrum is truncated in the UV and NIR regions due to the optical transmission of the window port and filters that were installed. The optical collection of the emission from the LIBS plasma will be optimized in the future. However, the preliminary LIBS data acquired is worth reporting due to the uniqueness of the sample and spectral data. The analysis of several actinides in the presence of each other is an important feature of this analysis since traditional methods must chemically separate uranium, plutonium, neptunium, and americium prior to analysis. Due to the historic nature of the sample fuel pellet analyzed, the provided sample composition of 75% UO 2 /20% PuO 2 /3% AmO 2 /2% NpO 2 cannot be confirm without further analytical processing. Uranium, plutonium, and americium emission lines were abundant and easily assigned while neptunium was more difficult to identify. There may be several reasons for this observation, other than knowing the exact sample composition of the fuel pellet. First, the atomic emission wavelength resources for neptunium are limited and such techniques as hollow cathode discharge lamp have different dynamics than the plasma used in LIBS which results in different emission spectra. Secondly, due to the complex sample of four actinide elements, which all have very dense electronic energy levels, there may be reactions and interactions occurring within the plasma, such as collisional energy transfer, that might be a factor in the reduction in neptunium emission lines. Neptunium has to be analyzed alone using LIBS to further understand the dynamics that may be occurring in the plasma of the mixed actinide fuel pellet sample. The LIBS data suggests that the emission spectrum for the mixed actinide fuel pellet is not simply the sum of the emission spectra of the pure samples but is dependent on the species present in the plasma and the interactions and reactions that occur within the plasma. Finally, many of the neptunium lines are in the near infrared region which is drastically reduced in intensity by the current optical setup and possibly the sensitivity of the emission detector in the spectral region. Once the optics are replaced and the optical collection system is modified and optimized, the probability of observing emission lines for neptunium might be increased significantly. The mixed actinide fuel pellet was analyzed under the experimental conditions listed in Table 1. The LIBS spectra of the fuel pellet are shown in Figures 1-49. The spectra are labeled with the observed wavelength and atomic species (both neutral (I) and ionic (II)). Table 2 is a complete list of the observed and literature based emission wavelengths. The literature wavelengths have references including NIST Atomic Spectra Database (NIST), B.A. Palmer et al. 'An Atlas of Uranium Emission Intensities in a Hollow Cathode Discharge' taken at the Kitt Peak National Observatory (KPNO), R.L. Kurucz 1995 Atomic Line Data from the Smithsonian Astrophysical Observatory (SAO), J. Blaise et al. 'The Atomic Spectrum of Plutonium' from Argonne National Laboratory (BFG), and M. Fred and F.S. Tomkins, 'Preliminary Term Analysis of Am I and Am II Spectra' (FT). The dash (-) shown under Ionic State indicates that the ionic state of the transition was not available. In the spectra, the dash (-) is replaced with a question mark (?). Peaks that are not assigned are most likely real features and not noise but cannot be confidently assigned to a transition without further investigation. Several peaks have multiple assignments due to limited resolution of the spectrometer used (20,000, $\lambda$/$\Delta$$\lambda$) and without the availability, at this point in time, of pure PuO 2 , AmO 2 , and NpO 2 to confirm the identity of the peaks. A different spectrometer was used in the plutonium facility to collect the mixed actinide fuel pellet data (Echelle 3000) than the DUO 2 , ThO 2 and uranium ore previously reported (Echelle 4000) which accounts for the slight shift in the observed wavelength of the uranium emission lines.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Measurement of Λ transverse polarization in e+e− collisions at $$ \sqrt{s} $$ = 3.68 − 3.71 GeV

Abstract With data samples collected with the BESIII detector at seven energy points at$$ \sqrt{s} $$ s = 3.68−3.71 GeV, corresponding to an integrated luminosity of 333 pb −1 , we present a study of the Λ transverse polarization in thee + e − →$$ \Lambda \overline{\Lambda} $$ Λ Λ ¯ reaction. The significance of polarization by combining the seven energy points is found to be 2.6σincluding the systematic uncertainty, which implies a non-zero phase between the transition amplitudes of the$$ \Lambda \overline{\Lambda} $$ Λ Λ ¯ helicity states. The modulus ratio and the relative phase of EM-psionicform factors combined with all energy points are measured to beR Ψ =$$ {0.71}_{-0.10}^{+0.10} $$ 0.71 − 0.10 + 0.10 ±0.03 and ∆Φ Ψ =$$ {23}_{-8.0}^{+8.8} $$ 23 − 8.0 + 8.8 ±1.6°, where the first uncertainties are statistical and the second systematic.

Physics↗
DOE OSTI2018

The impact of $K^{+}\Lambda$ photoproduction on the resonance spectrum

The Julich-Bonn coupled-channel framework is extended to $K^+\Lambda$ photoproduction. The spectrum of nucleon and $\Delta$ resonances is extracted from simultaneous fits to several pion-induced reactions in addition to pion, eta and $K^+\Lambda$ photoproduction off the proton. More than 40,000 data points up to a center-of-mass energy of E$\sim$2.3 GeV including recently measured double-polarization observables are analyzed. The influence of the $\gamma p\to K^+\Lambda$ channel on the extracted resonance parameters and the appearance of states not seen in other channels is investigated. Furthermore, the Julich-Bonn model includes effective three-body channels and guarantees unitarity and analyticity, which is a prerequisite for a reliable determination of the resonance spectrum in terms of poles and residues.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Microscopic parameters from high-resolution specific heat measurements on superoptimally substituted BaFe 2 ( As 1 - x P x ) 2 single crystals

We investigate the electronic specific heat of superoptimally substituted BaFe 2 (As 1-x P x ) 2 single crystals in the superconducting state using high-resolution nanocalorimetry. From the measurements, we extract the substitution dependence of the condensation energy, superconducting gap Δ, and related microscopic parameters. We find that the anomalous scaling of the specific heat jump ΔC ∝ to T$3\atop{c}$ , found in many iron-based superconductors, in this system originates from a T c -dependent ratio Delta/k B T c in combination with a substitution-dependent density of states N(epsilon(F)). A clear enhancement is seen in the effective mass m* as the composition approaches the value that has been associated with a quantum critical point at optimum substitution. However, a simultaneous increase in the superconducting carrier concentration n s yields a penetration depth lambda that decreases with increasing T c without sharp divergence at the quantum critical point. Uemura scaling indicates that T c is governed by the Fermi temperature T F for this multiband system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

THEORETICAL ESTIMATES OF TWO-POINT SHEAR CORRELATION FUNCTIONS USING TANGLED MAGNETIC FIELDS

The existence of primordial magnetic fields can induce matter perturbations with additional power at small scales as compared to the usual {Lambda}CDM model. We study its implication within the context of a two-point shear correlation function from gravitational lensing. We show that a primordial magnetic field can leave its imprints on the shear correlation function at angular scales {approx}< a few arcminutes. The results are compared with CFHTLS data, which yield some of the strongest known constraints on the parameters (strength and spectral index) of the primordial magnetic field. We also discuss the possibility of detecting sub-nano Gauss fields using future missions such as SNAP.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO–CCSD Lambda Equations: DLPNO–CCSD(T) Λ

In this research, we derive equations for solving for the stationary points of the DLPNO–CCSD Lagrangian, in the t 1 -transformed formalism introduced earlier and as currently implemented in the P SI 4 quantum chemistry software package. These lambda equations in the local pair natural orbital basis allow for the evaluation of CCSD(T) Λ energetics with linear-scaling computational effort, also known as the asymmetric triples correction. This DLPNO–CCSD(T) Λ method allows for accurate triples contributions to be computed for larger molecules, especially in cases that CCSD(T) is known to be insufficient, such as with multireference systems and bond-breaking systems. We showcase the accuracy of our code on reaction energies, barrier heights, and noncovalent interaction energies. Also showcased are the capabilities of our code by evaluating DLPNO–CCSD(T) Λ energetics on large noncovalent dimers up to 112 atoms, as well as a rhodium catalyst complex containing 66 atoms.

Cluster chemistry↗
DOE OSTI2012

Multigrid Preconditioning of Linear Systems for Interior Point Methods Applied to a Class of Box-constrained Optimal Control Problems

We construct and analyze multigrid preconditioners for discretizations of operators of the form ${\mathcal D}_{\lambda}+{\mathcal K}^*{\mathcal K}$, where $D_{\lambda}$ is the multiplication with a relatively smooth function $\lambda>0$ and ${\mathcal K}$ is a compact linear operator. These systems arise when applying interior point methods to the minimization problem $\min_{u} \frac{1}{2}(|\!|{\mathcal K} u-f|\!|^2 +\beta|\!|u|\!|^2)$ with box-constraints $\underline{u}\leqslant u\leqslant\overline{u}$ on the controls. The presented preconditioning technique is closely related to the one developed by Draganescu and Dupont [Math. Comp., 77 (2008), pp. 2001–2038] for the associated unconstrained problem and is intended for large-scale problems. As in that work, the quality of the resulting preconditioners is shown to increase as $h\downarrow 0$, but it decreases as the smoothness of $\lambda$ declines. We test this algorithm on a Tikhonov-regularized backward parabolic equation with box-constraints on the control and on a standard elliptic-constrained optimization problem. In both cases it is shown that the number of linear iterations per optimization step, as well as the total number of finest-scale matrix-vector multiplications, is decreasing with increasing resolution, thus showing the method to be potentially very efficient for truly large-scale problems.

97 MATHEMATICS AND COMPUTING↗