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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

A search for resonant production of tt pairs in 4.8 fb -1 of integrated luminosity of pp collisions at √s=1.96 TeV

We search for resonant production of tt pairs in 4.8 fb -1 integrated luminosity of pp collision data at √s = 1.96 TeV in the lepton+jets decay channel, where one top quark decays leptonically and the other hadronically. A matrix element reconstruction technique is used; for each event a probability density function (pdf) of the tt candidate invariant mass is sampled. These pdfs are used to construct a likelihood function, whereby the cross section for resonant tt production is estimated, given a hypothetical resonance mass and width. The data indicate no evidence of resonant production of tt pairs. A benchmark model of leptophobic Z' → tt is excluded with m Z' < 900 GeV at 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components.

The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li 2 CO 3 , LiF and Li 3 PO 4 , are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. As a result, the agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

25 ENERGY STORAGE↗
DOE OSTI2017

Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes

Our ability to understand and simulate the reactions catalyzed by iron depends strongly on our ability to predict the relative energetics of spin states. In this work, we studied the electronic structures of Fe 2+ ion, gaseous FeO and 14 iron complexes using Kohn–Sham density functional theory with particular focus on determining the ground spin state of these species as well as the magnitudes of relevant spin-state energy splittings. The 14 iron complexes investigated in this work have hexacoordinate geometries of which seven are Fe(II), five are Fe(III) and two are Fe(IV) complexes. These are calculated using 20 exchange–correlation functionals. In particular, we use a local spin density approximation (LSDA) – GVWN5, four generalized gradient approximations (GGAs) – BLYP, PBE, OPBE and OLYP, two non-separable gradient approximations (NGAs) – GAM and N12, two meta-GGAs – M06-L and M11-L, a meta-NGA – MN15-L, five hybrid GGAs – B3LYP, B3LYP*, PBE0, B97-3 and SOGGA11-X, four hybrid meta-GGAs – M06, PW6B95, MPW1B95 and M08-SO and a hybrid meta-NGA – MN15. The density functional results are compared to reference data, which include experimental results as well as the results of diffusion Monte Carlo (DMC) calculations and ligand field theory estimates from the literature. For the Fe 2+ ion, all functionals except M11-L correctly predict the ground spin state to be quintet. However, quantitatively, most of the functionals are not close to the experimentally determined spin-state splitting energies. For FeO all functionals predict quintet to be the ground spin state. For the 14 iron complexes, the hybrid functionals B3LYP, MPW1B95 and MN15 correctly predict the ground spin state of 13 out of 14 complexes and PW6B95 gets all the 14 complexes right. Here, the local functionals, OPBE, OLYP and M06-L, predict the correct ground spin state for 12 out of 14 complexes. Two of the tested functionals are not recommended to be used for this type of study, in particular M08-SO and M11-L, because M08-SO systematically overstabilizes the high spin state, and M11-L systematically overstabilizes the low spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The 2.4 μm Galaxy Luminosity Function As Measured Using WISE. I. Measurement Techniques

The astronomy community has at its disposal a large back catalog of public spectroscopic galaxy redshift surveys that can be used for the measurement of luminosity functions (LFs). Utilizing the back catalog with new photometric surveys to maximum efficiency requires modeling the color selection bias imposed on the selection of target galaxies by flux limits at multiple wavelengths. The likelihood derived herein can address, in principle, all possible color selection biases through the use of a generalization of the LF, Φ(L), over the space of all spectra: the spectro-luminosity functional, Ψ[L{sub ν}]. It is, therefore, the first estimator capable of simultaneously analyzing multiple redshift surveys in a consistent way. We also propose a new way of parametrizing the evolution of the classic Schechter function parameters, L {sub ⋆} and ϕ {sub ⋆}, that improves both the physical realism and statistical performance of the model. The techniques derived in this paper are used in a companion paper by Lake et al. to measure the LF of galaxies at the rest-frame wavelength of 2.4 μm using the Widefield Infrared Survey Explorer (WISE).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Estimation of k-ε parameters using surrogate models and jet-in-crossflow data

We demonstrate a Bayesian method that can be used to calibrate computationally expensive 3D RANS (Reynolds Av- eraged Navier Stokes) models with complex response surfaces. Such calibrations, conditioned on experimental data, can yield turbulence model parameters as probability density functions (PDF), concisely capturing the uncertainty in the parameter estimates. Methods such as Markov chain Monte Carlo (MCMC) estimate the PDF by sampling, with each sample requiring a run of the RANS model. Consequently a quick-running surrogate is used instead to the RANS simulator. The surrogate can be very difficult to design if the model's response i.e., the dependence of the calibration variable (the observable) on the parameter being estimated is complex. We show how the training data used to construct the surrogate can be employed to isolate a promising and physically realistic part of the parameter space, within which the response is well-behaved and easily modeled. We design a classifier, based on treed linear models, to model the "well-behaved region". This classifier serves as a prior in a Bayesian calibration study aimed at estimating 3 k - ε parameters ( C μ , C ε2 , C ε1 ) from experimental data of a transonic jet-in-crossflow interaction. The robustness of the calibration is investigated by checking its predictions of variables not included in the cal- ibration data. We also check the limit of applicability of the calibration by testing at off-calibration flow regimes. We find that calibration yield turbulence model parameters which predict the flowfield far better than when the nomi- nal values of the parameters are used. Substantial improvements are still obtained when we use the calibrated RANS model to predict jet-in-crossflow at Mach numbers and jet strengths quite different from those used to generate the ex- perimental (calibration) data. Thus the primary reason for poor predictive skill of RANS, when using nominal values of the turbulence model parameters, was parametric uncertainty, which was rectified by calibration. Post-calibration, the dominant contribution to model inaccuraries are due to the structural errors in RANS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Two-Layer Predictive Controller for V2G and G2V Services Using on Wireless Power Transfer Technology

This paper presents a comprehensive solution that allows electric vehicles (EV) to autonomously charge and discharge their batteries wirelessly during long term parking and/or the transient stops. A two-layer power-flow controller for bidirectional wireless power transfer system (BWPTS) in EVs applications is proposed. The proposed controller can manage the bidirectional power-flow between EV and surrounding infrastructures such as power grid, home microgrid, building micro-grid, road or another vehicle. It consists of two levels of control; the first is responsible for communicating with the surrounding infrastructures and gathering information from driver, charging station, power grid and battery management system and then, based on these information, it estimates the EV's psychological price as a function of its battery's state-of-charge (SOC) and compares it with the energy price to decide whether to charge, discharge or abstain, and how much the charging or discharging rate. The second layer receives the reference signal from the first one and generates the control parameters for two synchronized resonant converters (one is on the vehicle side and the other is on the grid side) to provide the requited power-flow. The proposed controller is adaptively estimating the system parameters to consider the misalignment conditions effects on the system performance. The parameter estimation is achieved using only one voltage sensor. The second layer control is designed based on a new analytical modeling for the power flow in the system. For verification purposes, a prototype for BWPTS was built and driven by the proposed controller, which was implemented using a field-programmable gate array (FPGA) integrated circuit. The proposed controller provides very fast and stable response during both the transient and steady state operation in comparison with the conventional PI controller.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2013

PROBING THE DAWN OF GALAXIES AT z {approx} 9-12: NEW CONSTRAINTS FROM HUDF12/XDF AND CANDELS DATA

We present a comprehensive analysis of z > 8 galaxies based on ultra-deep WFC3/IR data. We exploit all the WFC3/IR imaging over the Hubble Ultra-Deep Field from the HUDF09 and the new HUDF12 program, in addition to the HUDF09 parallel field data, as well as wider area imaging over GOODS-South. Galaxies are selected based on the Lyman break technique in three samples centered around z {approx} 9, z {approx} 10, and z {approx} 11, with seven z {approx} 9 galaxy candidates, and one each at z {approx} 10 and z {approx} 11. We confirm a new z {approx} 10 candidate (with z = 9.8 {+-} 0.6) that was not convincingly identified in our first z {approx} 10 sample. Using these candidates, we perform one of the first estimates of the z {approx} 9 UV luminosity function (LF) and improve our previous constraints at z {approx} 10. Extrapolating the lower redshift UV LF evolution should have revealed 17 z {approx} 9 and 9 z {approx} 10 sources, i.e., a factor {approx}3 Multiplication-Sign and 9 Multiplication-Sign larger than observed. The inferred star formation rate density (SFRD) in galaxies above 0.7 M{sub Sun} yr{sup -1} decreases by 0.6 {+-} 0.2 dex from z {approx} 8 to z {approx} 9, in excellent agreement with previous estimates. From a combination of all current measurements, we find a best estimate of a factor 10 Multiplication-Sign decrease in the SFRD from z {approx} 8 to z {approx} 10, following (1 + z){sup -11.4{+-}3.1}. Our measurements thus confirm our previous finding of an accelerated evolution beyond z {approx} 8, and signify a very rapid build-up of galaxies with M{sub UV} < -17.7 mag within only {approx}200 Myr from z {approx} 10 to z {approx} 8, in the heart of cosmic reionization.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Zero Mode in a Strongly Coupled Quark Gluon Plasma

In connection with massless two-flavor QCD, we analyze the chiral symmetry restoring phase transition using three distinct gluon-quark vertices and two different assumptions about the long-range part of the quark-quark interaction. In each case, we solve the gap equation, locate the transition temperature T-c, and use the maximum entropy method to extract the dressed-quark spectral function at T>T-c. Our best estimate for the chiral transition temperature is T-c=147 +/- 8 MeV, and the deconfinement transition is coincident. For temperatures markedly above Tc, we find a spectral density that is consistent with those produced using a hard thermal loop expansion, exhibiting both a normal and plasmino mode. On a domain T is an element of[T-c, T-s] , with T-s approximate to 1.5T(c), however, with each of the six kernels we considered, the spectral function contains a significant additional feature. Namely, it displays a third peak, associated with a zero mode, which is essentially nonperturbative in origin and dominates the spectral function at T=Tc. We suggest that the existence of this mode is a signal for the formation of a strongly coupled quark-gluon plasma and that this strongly interacting state of matter is likely a distinctive feature of the QCD phase transition.

Gao, Fei↗
DOE OSTI2012

CORS BAADE-WESSELINK DISTANCE TO THE LMC NGC 1866 BLUE POPULOUS CLUSTER

We used optical, near-infrared photometry, and radial velocity data for a sample of 11 Cepheids belonging to the young LMC blue populous cluster NGC 1866 to estimate their radii and distances on the basis of the CORS Baade-Wesselink method. This technique, based on an accurate calibration of surface brightness as a function of (U - B), (V - K) colors, allows us to estimate, simultaneously, the linear radius and the angular diameter of Cepheid variables, and consequently to derive their distance. A rigorous error estimate on radii and distances was derived by using Monte Carlo simulations. Our analysis gives a distance modulus for NGC 1866 of 18.51 {+-} 0.03 mag, which is in agreement with several independent results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Selective electron-phonon coupling strength from nonequilibrium optical spectroscopy: The case of MgB 2

The coupling between quasiparticles and bosonic excitations rules the energy transfer pathways in condensed matter systems. The possibility of inferring the strength of specific coupling channels from their characteristic timescales measured in nonequilibrium experiments is still an open question. Here, in this study, we investigate MgB 2 , in which conventional superconductivity at temperatures as high as 39 K is mediated by the strong coupling between the conduction electrons and the 𝐸 2⁢𝑔 phonon mode. By means of broadband time-resolved optical spectroscopy, we show that this selective electron-phonon coupling dictates the nonequilibrium optical response of MgB 2 at early times (<100 fs) after photoexcitation. Furthermore, based on an effective temperature model analysis, we estimate its contribution to the total electron-boson coupling function extracted from complementary equilibrium spectroscopy approaches, namely, optical reflectivity and angle-resolved photoemission spectroscopy. The coupling strength with the 𝐸 2⁢𝑔 phonon modes is thus estimated to be 𝜆 ≃ 0.56, which is approximately half of the total coupling constant, in agreement with 𝑎𝑏 initio calculations from the literature. As a benchmark, broadband time-resolved optical spectroscopy is performed also on the isostructural and nonsuperconducting compound AlB 2 , showing that the nonequilibrium optical response relaxes on a slower timescale due to the lack of strongly coupled phonon modes. Our findings demonstrate the possibility to resolve and quantify selective electron-phonon coupling from nonequilibrium optical spectroscopy.

Mor, Selene [Università Cattolica del Sacro Cuore,↗
DOE OSTI2013

Modeling the Demand for E85 in the United States

How demand for E85 might evolve in the future in response to changing economics and policies is an important subject to include in the National Energy Modeling System (NEMS). This report summarizes a study to develop an E85 choice model for NEMS. Using the most recent data from the states of Minnesota, North Dakota, and Iowa, this study estimates a logit model that represents E85 choice as a function of prices of E10 and E85, as well as fuel availability of E85 relative to gasoline. Using more recent data than previous studies allows a better estimation of non-fleet demand and indicates that the price elasticity of E85 choice appears to be higher than previously estimated. Based on the results of the econometric analysis, a model for projecting E85 demand at the regional level is specified. In testing, the model produced plausible predictions of US E85 demand to 2040.

Liu, Changzheng↗
DOE OSTI2014

The semi-empirical tight-binding model for carbon allotropes “between diamond and graphite”

The new carbon allotropes “between diamond and graphite” have come under intensive examination during the last decade due to their numerous technical applications. The modification of energy gap in thin films of these allotropes was studied experimentally using optical methods. The proposed simple model of carbon clusters with variable lengths of chemical bonds allows us to imitate the transfer from diamond and diamond-like to graphite-like structures, as well as the corresponding modification of hybridization sp{sup 3}/sp{sup 2} for diamond-like and sp{sub z} for graphite-like phases. This enables us to estimate various allotropes parameters, like the gap E{sub g}, energies of valence E{sub v}, and conduction E{sub c} band edges, and the value of electronic affinity, i.e., optical work function X, which are all of practical importance. The obtained estimations correspond to the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides

Energies from the GW approximation and the Bethe–Salpeter equation (BSE) are benchmarked against the excitation energies of transition-metal (Cu, Zn, Ag, and Cd) single atoms and monoxide anions. We demonstrate that best estimates of GW quasiparticle energies at the complete basis set limit should be obtained via extrapolation or closure relations, while numerically converged GW -BSE eigenvalues can be obtained on a finite basis set. Calculations using real-space wave functions and pseudopotentials are shown to give best-estimate GW energies that agree (up to the extrapolation error) with calculations using all-electron Gaussian basis sets. We benchmark the effects of a vertex approximation (ΓLDA) and the mean-field starting point in GW and the BSE, performing computations using a real-space, transition-space basis and scalar-relativistic pseudopotentials. Here, while no variant of GW improves on perturbative G 0 W 0 at predicting ionization energies, G 0 W 0 Γ LDA -BSE computations give excellent agreement with experimental absorption spectra as long as off-diagonal self-energy terms are included. We also present G 0 W 0 quasiparticle energies for the CuO – , ZnO – , AgO – , and CdO – anions, in comparison to available anion photoelectron spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Reservoir Temperature Estimator (RTEst): A multicomponent geothermometry tool

The Reservoir Temperature Estimator (RTEst) is a multicomponent geothermometry tool for estimating reservoir geochemical parameters including reservoir temperature, CO 2 fugacity, mass of water lost or gained, and a reaction factor. It estimates these parameters and their associated uncertainties by minimizing an objective function that is the weighted sum of squares of the saturation indices of a user-selected set of minerals believed to be equilibrated with the reservoir fluid. RTEst accomplishes these estimates by combining the geochemical modeling capabilities of The Geochemist’s Workbench® with the optimization/parameter estimation resources of PEST®. An included interface aids the user in selecting plausible mineral phases to comprise the objective function and calculates their weighting factors. The working principles of RTEst are described and its efficacy is illustrated by presenting results of its application to various geothermal fields with known conditions. These examples show RTEst can account for the alteration of ascending reservoir fluid by mineral (calcite) re-equilibration with changes in temperature, reconstruct waters with CO 2 loss, correct for the deficit of water and other volatiles (CO 2,gas , H 2 S gas ) from boiling, and determine the amount of mixing of thermal and non-thermal waters. RTEst can use data with basis species below detection limit, missing, or unreliable either by assuming equilibrium with a controlling mineral (fixed-analyte method) or by treating the analyte concentration as an optimization parameter. The inverse of variance weighting method included in RTEst provides more representative results than either the normalization or unit weighting methods. Finally, the ability of RTEst to calculate reservoir temperatures, gas fugacity, and mixing fractions demonstrates its usefulness as a tool for evaluating geothermal systems.

15 GEOTHERMAL ENERGY↗
DOE OSTI2012

THE SDSS CO-ADD: COSMIC SHEAR MEASUREMENT

Stripe 82 in the Sloan Digital Sky Survey was observed multiple times, allowing deeper images to be constructed by co-adding the data. Here, we analyze the ellipticities of background galaxies in this 275 deg{sup 2} region, searching for evidence of distortions due to cosmic shear. We do so using measurements of both the shear-shear correlation function and power spectrum, with the latter determined using both ''quadratic'' and ''pseudo'' estimation techniques. We show how we verified these methods using mock catalogs. We also describe our methods for modeling and correcting for the effects of the point-spread function (PSF) in our shape measurements, and we also describe our prescription for estimating photometric redshifts (photo-z's) for our galaxy sample. In particular, we assess the impact of potential systematic effects due to the PSF and to photo-z's, and show that these are under control in our analysis. We find consistent correlation function and power spectrum results, where the E-mode cosmic shear signal is detected in both real and Fourier space with >5{sigma} significance on degree scales, while the B-mode is consistent with zero as expected. The amplitude of the signal constrains the combination of the matter density {Omega}{sub m} and fluctuation amplitude {sigma}{sub 8} to be {Omega}{sup 0.7}{sub m}{sigma}{sub 8} = 0.252{sup +0.032}{sub -{sub 0.052}}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Constraining accuracy of the pairwise velocities in N -body simulations using scale-free models

We present a continuation of an analysis that aims to quantify resolution of N-body simulations by exploiting large (up to N = 4096 3 ) simulations of scale-free cosmologies run using abacus. Here, we focus on radial pairwise velocities of the matter field, both by direct estimation and through the cumulative two-point correlation function (using the pair conservation equation). We find that convergence at the 1 per cent level of the mean relative pairwise velocity can be demonstrated over a range of scales, evolving from a few times the grid spacing at early times to slightly below this scale at late times. We show the analysis of two different box sizes as well as from averaging results from the smaller boxes, and compare the power of the two aforementioned estimators in constraining accuracy at each scale. Down to scales of the order of the smoothing parameter, convergence is obtained at ∼5 per cent precision, and shows a behaviour indicating asymptotic stable clustering. In conclusion, we also infer for LCDM simulations conservative estimates on the evolution of the lower cut-off to resolution (at 1 and 5 per cent precision) as a function of redshift.

79 ASTRONOMY AND ASTROPHYSICS↗