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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Complete synchronization of uncertain chaotic systems via a single proportional adaptive controller: A comparative study

This paper addresses a comparative computational study on the synchronization quality, cost and converging speed for two pairs of identical chaotic and hyperchaotic systems with unknown time-varying parameters. It is assumed that the unknown time-varying parameters are bounded. Based on the Lyapunov stability theory and using the adaptive control method, a single proportional controller is proposed to achieve the goal of complete synchronizations. Accordingly, appropriate adaptive laws are designed to identify the unknown time-varying parameters. The designed control strategy is easy to implement in practice. Numerical simulations results are provided to verify the effectiveness of the proposed synchronization scheme.

42 ENGINEERING↗
DOE OSTI2015

Classical calculation of the equilibrium constants for true bound dimers using complete potential energy surface

The present paper aims at deriving classical expressions which permit calculation of the equilibrium constant for weakly interacting molecular pairs using a complete multidimensional potential energy surface. The latter is often available nowadays as a result of the more and more sophisticated and accurate ab initio calculations. The water dimer formation is considered as an example. It is shown that even in case of a rather strongly bound dimer the suggested expression permits obtaining quite reliable estimate for the equilibrium constant. The reliability of our obtained water dimer equilibrium constant is briefly discussed by comparison with the available data based on experimental observations, quantum calculations, and the use of RRHO approximation, provided the latter is restricted to formation of true bound states only.

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

Predictive coupled-cluster isomer orderings for some Si{sub n}C{sub m} (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

The accurate determination of the preferred Si{sub 12}C{sub 12} isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC{sub 3} to Si{sub 12}C{sub 12}. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si{sub 12}C{sub 12} isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.

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

Self-limiting and complete oxidation of silicon nanostructures produced by laser ablation in water

Oxidized Silicon nanomaterials produced by 1064 nm pulsed laser ablation in deionized water are investigated. High-resolution transmission electron microscopy coupled with energy dispersive X-ray spectroscopy allows to characterize the structural and chemical properties at a sub-nanometric scale. This analysis clarifies that laser ablation induces both self-limiting and complete oxidation processes which produce polycrystalline Si surrounded by a layer of SiO{sub 2} and amorphous fully oxidized SiO{sub 2}, respectively. These nanostructures exhibit a composite luminescence spectrum which is investigated by time-resolved spectroscopy with a tunable laser excitation. The origin of the observed luminescence bands agrees with the two structural typologies: Si nanocrystals emit a μs-decaying red band; defects of SiO{sub 2} give rise to a ns-decaying UV band and two overlapping blue bands with lifetime in the ns and ms timescale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A complete quasiclassical map for the dynamics of interacting fermions

We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving Heisenberg's equation of motion for one-body operators. In order to accommodate the effect of two-body terms, we further impose quantization on the spin-dependent occupation numbers in the classical equations of motion, with a parameter that is determined self-consistently. Expectation values for observables are taken with respect to an initial quasiclassical distribution that respects the original quantization of the occupation numbers. The proposed classical map becomes complete under the evolution of quadratic Hamiltonians and is extended for all even order observables. We show that the map provides an accurate description of the dynamics for an interacting quantum impurity model in the coulomb blockade regime, at both low and high temperatures. In conclusion, the numerical results are aided by a novel importance sampling scheme that employs a reference system to reduce significantly the sampling effort required to converge the classical calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,2 1 A and 1 3 A states of NH 3 using neural networks

Global coupled three-state two-channel potential energy and property/interaction (dipole and spin–orbit coupling) surfaces for the dissociation of NH 3 (Ã) into NH + H 2 and NH 2 + H are reported. The permutational invariant polynomial-neural network approach is used to simultaneously fit and diabatize the electronic Hamiltonian by fitting the energies, energy gradients, and derivative couplings of the two coupled lowest-lying singlet states as well as fitting the energy and energy gradients of the lowest-lying triplet state. The key issue in fitting property matrix elements in the diabatic basis is that the diabatic surfaces must be smooth, that is, the diabatization must remove spikes in the original adiabatic property surfaces attributable to the switch of electronic wavefunctions at the conical intersection seam. Here, we employ the fit potential energy matrix to transform properties in the adiabatic representation to a quasi-diabatic representation and remove the discontinuity near the conical intersection seam. The property matrix elements can then be fit with smooth neural network functions. The coupled potential energy surfaces along with the dipole and spin–orbit coupling surfaces will enable more accurate and complete treatment of optical transitions, as well as nonadiabatic internal conversion and intersystem crossing.

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

Complete Stokes vector analysis with a compact, portable rotating waveplate polarimeter

Accurate calibration of polarization dependent optical elements is often necessary in optical experiments. A versatile polarimeter device to measure the polarization state of light is a valuable tool in these experiments. Here we report a rotating waveplate-based polarimeter capable of complete Stokes vector analysis of collimated light. Calibration of the device allows accurate measurements over a range of wavelengths, with a bandwidth of >30 nm in this implementation. A photo-interrupter trigger system supplies the phase information necessary for full determination of the Stokes vector. An Arduino microcontroller performs rapid analysis and displays the results on a liquid crystal display. The polarimeter is compact and can be placed anywhere on an optical table on a single standard post. The components to construct the device are only a fraction of the cost of commercially available devices while the accuracy and precision of the measurements are of the same order of magnitude.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Restored Passivation after Complete Removal of Front Poly-Si Between the Grid in Poly-Si/SiO2 Front/Back Cells

This work explores the use of wet chemical etching to completely remove the front poly-Si layer between grid lines of a front/back poly-Si/SiO2 passivated contact device. The purpose of the work is to provide excellent passivation under the metal grid, but to also maximize Jsc by eliminating optical absorption in the front poly-Si. We show that after a high temperature anneal to distribute carriers in the poly-Si/SiO2/c-Si interface all of the poly-Si can be removed selectively with TMAH, using the SiO2 as an etch-stop layer. The etched surface can be repassivated back to its original level with the addition of a SiNx/Al2O3 stack grown on the preserved tunnelling oxide layer followed by a short forming gas anneal. Using symmetric 100 - 200 nm intrinsically doped poly-Si/SiO2 on textured n-type wafer templates we show absolute device efficiency enhancement from 15% to 21% by increasing the Jsc by 12 mA/cm2 after removing the front poly-Si and repassivating while effectively preserving the Voc, and FF of the device. IQE values are similar to PERC devices in the short wavelength range.

etching↗
DOE OSTI2023

An analytic and complete equation of state for condensed phase materials

Analytic equations of state (EOS) are intended to reproduce theoretical and experimental data in a single phase portion of the thermodynamic space. We devise a complete and thermodynamically consistent model with four distinct features: (1) a reference isotherm that remains thermodynamically stable, (2) a flexible specific heat model based on a fourth-order rational polynomial, (3) a Grüneisen parameter that depends on specific volume and temperature, and (4) pressure and internal energy functions that can be inverted analytically in temperature. The model aims to improve the accuracy of existing equations of state while remaining computationally efficient. To demonstrate its features, we include calibrations for single-crystal pentaerythritol tetranitrate (PETN), liquid nitromethane (NM), and hexagonal close-packed beryllium (Be) metal. The parameter optimization uses the specific heat capacity, Grüneisen parameter, and static compression curves obtained from density functional theory for the crystalline solids and molecular dynamics simulations for liquid NM. We also present a velocity autocorrelation function that yields accurate phonon densities of states for the EOS calibration from the molecular dynamics trajectories. Each of the three calibrations is constrained to enforce the ambient state from experimental measurements and validated against experimental Hugoniot data from multiple sources. We also include one-dimensional hydrodynamic simulations of the isentropic compression experiments for beryllium conducted at the Z facility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A three-colour graph as a complete topological invariant for gradient-like diffeomorphisms of surfaces

In a paper of Oshemkov and Sharko, three-colour graphs were used to make the topological equivalence of Morse-Smale flows on surfaces obtained by Peixoto more precise. In the present paper, in the language of three-colour graphs equipped with automorphisms, we obtain a complete (including realization) topological classification of gradient-like cascades on surfaces. Bibliography: 25 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A combinatorially complete epistatic fitness landscape in an enzyme active site

Protein engineering often targets binding pockets or active sites which are enriched in epistasis—nonadditive interactions between amino acid substitutions—and where the combined effects of multiple single substitutions are difficult to predict. Few existing sequence-fitness datasets capture epistasis at large scale, especially for enzyme catalysis, limiting the development and assessment of model-guided enzyme engineering approaches. We present here a combinatorially complete, 160,000-variant fitness landscape across four residues in the active site of an enzyme. Assaying the native reaction of a thermostable β-subunit of tryptophan synthase (TrpB) in a nonnative environment yielded a landscape characterized by significant epistasis and many local optima. These effects prevent simulated directed evolution approaches from efficiently reaching the global optimum. There is nonetheless wide variability in the effectiveness of different directed evolution approaches, which together provide experimental benchmarks for computational and machine learning workflows. The most-fit TrpB variants contain a substitution that is nearly absent in natural TrpB sequences—a result that conservation-based predictions would not capture. Thus, although fitness prediction using evolutionary data can enrich in more-active variants, these approaches struggle to identify and differentiate among the most-active variants, even for this near-native function. Overall, this work presents a large-scale testing ground for model-guided enzyme engineering and suggests that efficient navigation of epistatic fitness landscapes can be improved by advances in both machine learning and physical modeling.

biocatalysis↗
DOE OSTI2025

Completion of lunar magma ocean solidification at 4.43 Ga

Crystallization of the lunar magma ocean yielded a chemically unique liquid residuum named KREEP. This component is expressed as a large patch on the near side of the Moon and a possible smaller patch in the northwest portion of the Moon’s South Pole-Aitken basin on the far side. Thermal models estimate that the crystallization of the lunar magma ocean (LMO) could have spanned from 10 and 200 My, while studies of radioactive decay systems have yielded inconsistent ages for the completion of LMO crystallization covering over 160 My. Here, we show that the Moon achieved >99% crystallization at 4,429 ± 76 Ma, indicating a lunar formation age of ~4,450 Ma or possibly older. Using the 176 Lu– 176 Hf decay system (t 1/2 = 37 Gy), we found that the initial 176 Hf/ 177 Hf ratios of lunar zircons with varied U–Pb ages are consistent with their crystallization from a KREEP-rich reservoir with a consistently low 176 Lu/ 177 Hf ratio of 0.0167 that emerged ~140 My after solar system formation. The previously proposed younger model age of ~4.33 Ga for the source of mare basalts (240 My after solar system formation) might reflect the timing of a large impact. Our results demonstrate that lunar magma ocean crystallization took place while the Moon was still battered by planetary embryos and planetesimals leftover from the main stage of planetary accretion. The study of Lu–Hf model ages for samples brought back from the South Pole-Aitken basin will help to assess the lateral continuity of KREEP and further understand its significance in the early history of the Moon.

Science & Technology - Other Topics↗
DOE OSTI2013

MULTI-WAVELENGTH STUDY OF A COMPLETE IRAC 3.6 {mu}m SELECTED GALAXY SAMPLE: A FAIR CENSUS OF RED AND BLUE POPULATIONS AT REDSHIFTS 0.4-1.2

We present a multi-wavelength study of a 3.6 {mu}m selected galaxy sample in the Extended Groth Strip (EGS). The sample is complete for galaxies with stellar mass >10{sup 9.5} M{sub Sun} and redshift 0.4 < z < 1.2. In this redshift range, the Infrared Array Camera 3.6 {mu}m band measures the rest-frame near-infrared band, permitting nearly unbiased selection with respect to both quiescent and star-forming galaxies. The numerous spectroscopic redshifts available in the EGS are used to train an artificial neural network to estimate photometric redshifts. The distribution of photometric redshift errors is Gaussian with standard deviation {approx}0.025(1 + z), and the fraction of redshift failures (>3{sigma} errors) is about 3.5%. A new method of validation based on pair statistics confirms the estimate of standard deviation even for galaxies lacking spectroscopic redshifts. Basic galaxy properties measured include rest-frame U - B colors, B- and K-band absolute magnitudes, and stellar masses. We divide the sample into quiescent and star-forming galaxies according to their rest-frame U - B colors and 24-3.6 {mu}m flux density ratios and derive rest K-band luminosity functions and stellar mass functions for quiescent, star-forming, and all galaxies. The results show that massive, quiescent galaxies were in place by z Almost-Equal-To 1, but lower mass galaxies generally ceased their star formation at later epochs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

X-RAY REFLECTED SPECTRA FROM ACCRETION DISK MODELS. III. A COMPLETE GRID OF IONIZED REFLECTION CALCULATIONS

We present a new and complete library of synthetic spectra for modeling the component of emission that is reflected from an illuminated accretion disk. The spectra were computed using an updated version of our code XILLVER that incorporates new routines and a richer atomic database. We offer in the form of a table model an extensive grid of reflection models that cover a wide range of parameters. Each individual model is characterized by the photon index {Gamma} of the illuminating radiation, the ionization parameter {xi} at the surface of the disk (i.e., the ratio of the X-ray flux to the gas density), and the iron abundance A{sub Fe} relative to the solar value. The ranges of the parameters covered are 1.2 {<=} {Gamma} {<=} 3.4, 1 {<=} {xi} {<=} 10{sup 4}, and 0.5 {<=} A{sub Fe} {<=} 10. These ranges capture the physical conditions typically inferred from observations of active galactic nuclei, and also stellar-mass black holes in the hard state. This library is intended for use when the thermal disk flux is faint compared to the incident power-law flux. The models are expected to provide an accurate description of the Fe K emission line, which is the crucial spectral feature used to measure black hole spin. A total of 720 reflection spectra are provided in a single FITS file (http://hea-www.cfa.harvard.edu/{approx}javier/xillver/) suitable for the analysis of X-ray observations via the atable model in XSPEC. Detailed comparisons with previous reflection models illustrate the improvements incorporated in this version of XILLVER.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

COMPLETE INFRARED SPECTRAL ENERGY DISTRIBUTIONS OF MILLIMETER DETECTED QUASARS AT z > 5

We present Herschel far-infrared (FIR) photometry of 11 quasars at redshift z > 5 that have previously been detected at 1.2 mm. We perform full spectral energy distribution (SED) fits over the wavelength range {lambda}{sub rest} {approx} 0.1-400 {mu}m for those objects with good Herschel detections. These fits reveal the need for an additional FIR component besides the emission from a dusty active galactic nucleus (AGN)-powered torus. This additional FIR component has temperatures of T{sub FIR} {approx} 40-60 K with luminosities of L{sub 8-1000{mu}m} {approx} 10{sup 13} L{sub Sun} (accounting for 25%-60% of the bolometric FIR luminosity). If the FIR dust emission is due to star formation it would suggest star formation rates in excess of 1000 solar masses per year. We show that at long wavelengths ({lambda}{sub rest} {approx}> 50 {mu}m) the contribution of the AGN-powered torus emission is negligible. This explains how previous FIR studies of high-redshift quasars that relied on single-component fits to (ground-based) observations at {lambda}{sub obs} {approx}> 350 {mu}m reached T{sub FIR} and L{sub FIR} values similar to our complete SED fits. Stacking the Herschel data of four individually undetected sources reveals a significant average signal in the PACS bands but not in SPIRE. The average SED of sources with individual Herschel detections shows a striking surplus in near- and mid-infrared (MIR) emission when compared to common AGN templates. The comparison between two average SEDs (sources with and without individual Herschel detections) matched in the UV/optical indicates that for these objects the strength of the MIR emission may correlate with the strength of the FIR emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

The galactic census of high- and medium-mass protostars. II. Luminosities and evolutionary states of a complete sample of dense gas clumps

The Census of High- and Medium-mass Protostars (CHaMP) is the first large-scale (280° < l < 300°, –4° < b < 2°), unbiased, subparsec resolution survey of Galactic molecular clumps and their embedded stars. Barnes et al. presented the source catalog of ∼300 clumps based on HCO{sup +}(1-0) emission, used to estimate masses M. Here we use archival midinfrared-to-millimeter continuum data to construct spectral energy distributions. Fitting two-temperature gray-body models, we derive bolometric luminosities, L. We find that the clumps have 10 ≲ L/L {sub ☉} ≲ 10{sup 6.5} and 0.1 ≲ L/M/[L {sub ☉}/M {sub ☉}] ≲ 10{sup 3}, consistent with a clump population spanning a range of instantaneous star-formation efficiencies from 0 to ∼50%. We thus expect L/M to be a useful, strongly varying indicator of clump evolution during the star cluster formation process. We find correlations of the ratio of warm-to-cold component fluxes and of cold component temperature with L/M. We also find a near-linear relation between L/M and Spitzer-IRAC specific intensity (surface brightness); thus, this relation may also be useful as a star-formation efficiency indicator. The lower bound of the clump L/M distribution suggests that the star-formation efficiency per free-fall time is ε{sub ff} < 0.2. We do not find strong correlations of L/M with mass surface density, velocity dispersion, or virial parameter. We find a linear relation between L and L{sub HCO{sup +}(1--0)}, although with large scatter for any given individual clump. Fitting together with extragalactic systems, the linear relation still holds, extending over 10 orders of magnitude in luminosity. The complete nature of the CHaMP survey over a several kiloparsec-scale region allows us to derive a measurement at an intermediate scale, bridging those of individual clumps and whole galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Complete multiwavelength evolution of Galactic black hole transients during outburst decay. I. Conditions for 'compact' jet formation

Compact, steady jets are observed in the near infrared and radio bands in the hard state of Galactic black hole transients as their luminosity decreases and the source moves toward a quiescent state. Recent radio observations indicate that the jets turn off completely in the soft state; therefore, multiwavelength monitoring of black hole transients is essential to probe the formation of jets. In this work, we conducted a systematic study of all black hole transients with near infrared and radio coverage during their outburst decays. We characterized the timescales of changes in X-ray spectral and temporal properties and also in near infrared and/or in radio emission. We confirmed that state transitions occur in black hole transients at a very similar fraction of their respective Eddington luminosities. We also found that the near infrared flux increase that could be due to the formation of a compact jet is delayed by a time period of days with respect to the formation of a corona. Finally, we found a threshold disk Eddington luminosity fraction for the compact jets to form. We explain these results with a model such that the increase in the near infrared flux corresponds to a transition from a patchy, small-scale height corona along with an optically thin outflow to a large-scale height corona that allows for collimation of a steady compact jet. We discuss the timescale of jet formation in terms of transport of magnetic fields from the outer parts of the disk, and we also consider two alternative explanations for the multiwavelength emission: hot inner accretion flows and irradiation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

MMT hypervelocity star survey. III. The complete survey

We describe our completed spectroscopic survey for unbound hypervelocity stars (HVSs) ejected from the Milky Way. Three new discoveries bring the total number of unbound late B-type stars to 21. We place new constraints on the nature of the stars and on their distances using moderate resolution MMT spectroscopy. Half of the stars are fast rotators; they are certain 2.5-4 M {sub ☉} main sequence stars at 50-120 kpc distances. Correcting for stellar lifetime, our survey implies that unbound 2.5-4 M {sub ☉} stars are ejected from the Milky Way at a rate of 1.5 × 10{sup –6} yr{sup –1}. These unbound HVSs are likely ejected continuously over the past 200 Myr and do not share a common flight time. The anisotropic spatial distribution of HVSs on the sky remains puzzling. Southern hemisphere surveys like SkyMapper will soon allow us to map the all-sky distribution of HVSs. Future proper motion measurements with Hubble Space Telescope and Gaia will provide strong constraints on origin. Existing observations are all consistent with HVS ejections from encounters with the massive black hole in the Galactic center.

79 ASTRONOMY AND ASTROPHYSICS↗