Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Completeness”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer

We demonstrate here conclusively that the variational multiconfiguration Gaussian (vMCG) method converges to the grid based full quantum dynamics multiconfiguration time-dependent Hartree result for a tunnelling problem in many dimensions, using the intramolecular proton transfer in salicylaldimine as a model system. The 13-dimensional model potential energy surface was obtained from Hartree Fock energies with the 6-31G* basis set and the expectation value of the flux operator along the transition mode was used as a benchmark characteristic. As well as showing excellent convergence of the vMCG method on the model surface using a local harmonic approximation and a moderate number of basis functions, we show that the direct dynamics version of the vMCG also performs very well, usually needs the same number of Gaussians to converge, and converges to exact results if those are obtained on an accurately fitted surface. Finally, we make an important observation that the width of the Gaussian basis functions must be chosen very carefully to obtain accurate results with the use of the frozen-width approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A complete map of the ion chemistry of the naphthalene radical cation? DFT and RRKM modeling of a complex potential energy surface

The fragmentation mechanisms of the naphthalene molecular ion to [M–C{sub 4}H{sub 2}]{sup +•}, [M–C{sub 2}H{sub 2}]{sup +•}, [M–H{sub 2}]{sup +•}, and [M–H{sup •}]{sup +} were obtained at the UB3LYP/6-311+G(3df,2p)//UB3LYP/6-31G(d) level of theory and were subsequently used to calculate the microcanonical rate constants, k(E)’s, for all the steps by the Rice-Ramsperger-Kassel-Marcus formalism. The pre-equilibrium and steady state approximations were applied on different regions of the potential energy profiles to obtain the fragmentation k(E)’s and calculate the relative abundances of the ions as a function of energy. These results reproduce acceptably well the imaging photoelectron-photoion coincidence spectra of naphthalene, in the photon-energy range 14.0–18.8 eV that was previously reported by our group. Prior to dissociation, the molecular ion rapidly equilibrates with a set of isomers that includes the Z- and E-phenylvinylacetylene (PVA) radical cations. The naphthalene ion is the predominant isomer below 10 eV internal energy, with the other isomers remaining at steady state concentrations. Later on, new steady-state intermediates are formed, such as the azulene and 1-phenyl-butatriene radical cations. The naphthalene ion does not eject an H atom directly but eliminates an H{sub 2} molecule in a two-step fragmentation. H{sup •} loss occurs instead from the 1-phenyl-butatriene ion. The PVA ions initiate the ejection of diacetylene (C{sub 4}H{sub 2}) to yield the benzene radical cation. Acetylene elimination yields the pentalene cation at low energies (where it can account for 45.9%–100.0% of the rate constant of this channel), in a three-step mechanism starting from the azulene ion. However, above 7.6 eV, the major [M–C{sub 2}H{sub 2}]{sup +•} structure is the phenylacetylene cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Complete equation of state for shocked liquid nitrogen: Analytical developments

The thermodynamic response of liquid nitrogen has been studied extensively, in part, due to the long-standing interest in the high pressure and high temperature dissociation of shocked molecular nitrogen. Previous equation of state (EOS) developments regarding shocked liquid nitrogen have focused mainly on the use of intermolecular pair potentials in atomistic calculations. Here, we present EOS developments for liquid nitrogen, incorporating analytical models, for use in continuum calculations of the shock compression response. The analytical models, together with available Hugoniot data, were used to extrapolate a low pressure reference EOS for molecular nitrogen [Span, et al., J. Phys. Chem. Ref. Data 29, 1361 (2000)] to high pressures and high temperatures. Using the EOS presented here, the calculated pressures and temperatures for single shock, double shock, and multiple shock compression of liquid nitrogen provide a good match to the measured results over a broad range of P-T space. Our calculations provide the first comparison of EOS developments with recently-measured P-T states under multiple shock compression. The present EOS developments are general and are expected to be useful for other liquids that have low pressure reference EOS information available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

The electron canonical battery effect in magnetic reconnection: Completion of the electron canonical vorticity framework

A widespread practice in studying magnetic reconnection is to examine the electron momentum equation. Here, we present an alternative, ab initio framework that examines the motion of the electron canonical vorticity, which is the curl of the electron canonical momentum. The competition between just two terms—the convective term and the electron canonical battery term—determines the dynamics of electron canonical vorticity and equivalently the electron physics down to first principles. To demonstrate the power of this approach, the growth, saturation, stability, and morphology of the electron diffusion region are explained within the electron canonical vorticity framework. The framework provides a clear distinction between reconnection models where the frozen-in property of the magnetic field is violated by electron inertia and by pressure tensor effects such as electron viscosity.

25 ENERGY STORAGE↗
DOE OSTI2022

Design and experimental demonstration of feedback adaptive RMP ELM controller toward complete long pulse ELM suppression on KSTAR

Operation of a fusion power plant requires robust edge localized mode (ELM) suppression simultaneously with high plasma performance. In this study, we describe a novel feedback adaptive resonant magnetic perturbation (RMP) ELM controller designed to address this problem by achieving optimized ELM suppression through the advanced application of 3D RMPs. From real-time $D_α$ data, the controller is achievable robust ELM suppression while simultaneously minimizing the applied RMP in order to enhance plasma performance. In real time, the instantaneous ELM-frequency is analyzed with an adaptive feedback algorithm to determine amplitudes and phases of RMP coil currents that will maximize plasma performance while maintaining ELM suppression. When applied through the KSTAR plasma control system in several experiments using $textiti{n}$ = 1 RMPs, robust ELM suppression is achieved and sustained in feedback while reducing the RMP strength to ~65% of its initial value. Minimization of the RMP strength in this manner not only allows for operation of longer discharges due to a decrease in flux consumption but also allows for a strong recovery of up to ~60% of $β_N$ throughout the ELM-free period.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

COMPLETE IONIZATION OF THE NEUTRAL GAS: WHY THERE ARE SO FEW DETECTIONS OF 21 cm HYDROGEN IN HIGH-REDSHIFT RADIO GALAXIES AND QUASARS

From the first published z {approx}> 3 survey of 21 cm absorption within the hosts of radio galaxies and quasars, Curran et al. found an apparent dearth of cool neutral gas at high redshift. From a detailed analysis of the photometry, each object is found to have a {lambda} = 1216 A continuum luminosity in excess of L {sub 1216} {approx} 10{sup 23} W Hz{sup -1}, a critical value above which 21 cm has never been detected at any redshift. At these wavelengths, and below, hydrogen is excited above the ground state so that it cannot absorb in 21 cm. In order to apply the equation of photoionization equilibrium, we demonstrate that this critical value also applies to the ionizing ({lambda} {<=} 912 A) radiation. We use this to show, for a variety of gas density distributions, that upon placing a quasar within a galaxy of gas, there is always an ultraviolet luminosity above which all of the large-scale atomic gas is ionized. While in this state, the hydrogen cannot be detected or engage in star formation. Applying the mean ionizing photon rate of all of the sources searched, we find, using canonical values for the gas density and recombination rate coefficient, that the observed critical luminosity gives a scale length (3 kpc) similar that of the neutral hydrogen (H I) in the Milky Way, a large spiral galaxy. Thus, this simple yet physically motivated model can explain the critical luminosity (L {sub 912} {approx} L {sub 1216} {approx} 10{sup 23} W Hz{sup -1}), above which neutral gas is not detected. This indicates that the non-detection of 21 cm absorption is not due to the sensitivity limits of current radio telescopes, but rather that the lines of sight to the quasars, and probably the bulk of the host galaxies, are devoid of neutral gas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

LIKELIHOOD-FREE COSMOLOGICAL INFERENCE WITH TYPE Ia SUPERNOVAE: APPROXIMATE BAYESIAN COMPUTATION FOR A COMPLETE TREATMENT OF UNCERTAINTY

Cosmological inference becomes increasingly difficult when complex data-generating processes cannot be modeled by simple probability distributions. With the ever-increasing size of data sets in cosmology, there is an increasing burden placed on adequate modeling; systematic errors in the model will dominate where previously these were swamped by statistical errors. For example, Gaussian distributions are an insufficient representation for errors in quantities like photometric redshifts. Likewise, it can be difficult to quantify analytically the distribution of errors that are introduced in complex fitting codes. Without a simple form for these distributions, it becomes difficult to accurately construct a likelihood function for the data as a function of parameters of interest. Approximate Bayesian computation (ABC) provides a means of probing the posterior distribution when direct calculation of a sufficiently accurate likelihood is intractable. ABC allows one to bypass direct calculation of the likelihood but instead relies upon the ability to simulate the forward process that generated the data. These simulations can naturally incorporate priors placed on nuisance parameters, and hence these can be marginalized in a natural way. We present and discuss ABC methods in the context of supernova cosmology using data from the SDSS-II Supernova Survey. Assuming a flat cosmology and constant dark energy equation of state, we demonstrate that ABC can recover an accurate posterior distribution. Finally, we show that ABC can still produce an accurate posterior distribution when we contaminate the sample with Type IIP supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

COMPLETENESS OF IMAGING SURVEYS FOR ECCENTRIC EXOPLANETS

The detection of exoplanets through direct imaging has produced numerous new positive identifications in recent years. The technique is biased toward planets at wide separations due to the difficulty in removing the stellar signature at small angular separations. Planets in eccentric orbits will thus move in and out of the detectable region around a star as a function of time. Here we use the known diversity of orbital eccentricities to determine the range of orbits that may lie beneath the detection threshold of current surveys. We quantify the percentage of the orbit that yields a detectable signature as a function of semimajor axis, eccentricity, and orbital inclination and estimate the fraction of planets which likely remain hidden by the flux of the host star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

EMISSION-LINE GALAXIES FROM THE HUBBLE SPACE TELESCOPE PROBING EVOLUTION AND REIONIZATION SPECTROSCOPICALLY (PEARS) GRISM SURVEY. II. THE COMPLETE SAMPLE

We present a full analysis of the Probing Evolution And Reionization Spectroscopically (PEARS) slitess grism spectroscopic data obtained with the Advanced Camera for Surveys on board Hubble Space Telescope. PEARS covers fields within both the Great Observatories Origins Deep Survey (GOODS) North and South fields, making it ideal as a random survey of galaxies, as well as the availability of a wide variety of ancillary observations complemented by the spectroscopic results. Using the PEARS data, we are able to identify star-forming galaxies (SFGs) within the redshift volume 0 < z < 1.5. Star-forming regions in the PEARS survey are pinpointed independently of the host galaxy. This method allows us to detect the presence of multiple emission-line regions (ELRs) within a single galaxy. We identified a total of 1162 H{alpha}, [O III], and/or [O II] emission lines in the PEARS sample of 906 galaxies to a limiting flux of {approx}10{sup -18} erg s{sup -1} cm{sup -2}. The ELRs have also been compared to the properties of the host galaxy, including morphology, luminosity, and mass. From this analysis, we find three key results: (1) the computed line luminosities show evidence of a flattening in the luminosity function with increasing redshift; (2) the star-forming systems show evidence of complex morphologies with star formation occurring predominantly within one effective (half-light) radius. However, the morphologies show no correlation with host stellar mass. (3) Also, the number density of SFGs with M{sub *} {>=} 10{sup 9} M{sub Sun} decreases by an order of magnitude at z {<=} 0.5 relative to the number at 0.5 < z < 0.9, supporting the argument of galaxy downsizing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CLASH: COMPLETE LENSING ANALYSIS OF THE LARGEST COSMIC LENS MACS J0717.5+3745 AND SURROUNDING STRUCTURES

The galaxy cluster MACS J0717.5+3745 (z = 0.55) is the largest known cosmic lens, with complex internal structures seen in deep X-ray, Sunyaev-Zel'dovich effect, and dynamical observations. We perform a combined weak- and strong-lensing analysis with wide-field BVR{sub c} i'z' Subaru/Suprime-Cam observations and 16-band Hubble Space Telescope observations taken as part of the Cluster Lensing And Supernova survey with Hubble. We find consistent weak distortion and magnification measurements of background galaxies and combine these signals to construct an optimally estimated radial mass profile of the cluster and its surrounding large-scale structure out to 5 Mpc h {sup –1}. We find consistency between strong-lensing and weak-lensing in the region where these independent data overlap, <500 kpc h {sup –1}. The two-dimensional weak-lensing map reveals a clear filamentary structure traced by distinct mass halos. We model the lensing shear field with nine halos, including the main cluster, corresponding to mass peaks detected above 2.5σ{sub κ}. The total mass of the cluster as determined by the different methods is M{sub vir} ≈ (2.8 ± 0.4) × 10{sup 15} M{sub ☉}. Although this is the most massive cluster known at z > 0.5, in terms of extreme value statistics, we conclude that the mass of MACS J0717.5+3745 by itself is not in serious tension with ΛCDM, representing only a ∼2σ departure above the maximum simulated halo mass at this redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Empirical links between XRB and AGN accretion using the complete z < 0.4 spectroscopic CSC/SDSS catalog

Striking similarities have been seen between accretion signatures of Galactic X-ray binary (XRB) systems and active galactic nuclei (AGNs). XRB spectral states show a V-shaped correlation between X-ray spectral hardness and Eddington ratio as they vary, and some AGN samples reveal a similar trend, implying analogous processes at vastly larger masses and timescales. To further investigate the analogies, we have matched 617 sources from the Chandra Source Catalog to Sloan Digital Sky Survey spectroscopy, and uniformly measured both X-ray and optical spectral characteristics across a broad range of AGN and galaxy types. We provide useful tabulations of X-ray spectral slope for broad- and narrow-line AGNs, star-forming and passive galaxies, and composite systems, also updating relationships between optical (Hα and [O III]) line emission and X-ray luminosity. We further fit broadband spectral energy distributions with a variety of templates to estimate bolometric luminosity. Our results confirm a significant trend in AGNs between X-ray spectral hardness and Eddington ratio expressed in X-ray luminosity, albeit with significant dispersion. The trend is not significant when expressed in the full bolometric or template-estimated AGN luminosity. We also confirm a relationship between the X-ray/optical spectral slope α{sub ox} and Eddington ratio, but it may not follow the trend predicted by analogy with XRB accretion states.

79 ASTRONOMY AND ASTROPHYSICS↗