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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

New Determinations of the UV Luminosity Functions from z ~ 9 to 2 Show a Remarkable Consistency with Halo Growth and a Constant Star Formation Efficiency

Here we provide the most comprehensive determinations of the rest-frame UV luminosity function (LF) available to date with the Hubble Space Telescope (HST) at z ~ 2–9. Essentially all of the noncluster extragalactic legacy fields are utilized, including the Hubble Ultra Deep Field, the Hubble Frontier Fields parallel fields, and all five CANDELS fields, for a total survey area of 1136 arcmin{sup 2}. Our determinations include galaxies at z ~ 2–3 leveraging the deep HDUV, UVUDF, and ERS WFC3/UVIS observations available over an ~150 arcmin{sup 2} area in the GOODS-North and GOODS-South regions. All together, our collective samples include >24,000 sources, >2.3× larger than previous selections with HST. We identify 5766, 6332, 7240, 3449, 1066, 601, 246, and 33 sources at z ~ 2, 3, 4, 5, 6, 7, 8, and 9, respectively. Combining our results with an earlier z ~ 10 LF determination by Oesch et al., we quantify the evolution of the UV LF. Our results indicate that there is (1) a smooth flattening of the faint-end slope α from α ~ -2.4 at z ~ 10 to α ~ -1.5 at z ~ 2, (2) minimal evolution in the characteristic luminosity M* at z ≥ 2.5, and (3) a monotonic increase in the normalization log{sub 10}ϕ* from z ~ 10 to 2, which can be well described by a simple second-order polynomial, consistent with an “accelerated” evolution scenario. We find that each of these trends (from z ~ 10 to 2.5 at least) can be readily explained on the basis of the evolution of the halo mass function and a simple constant star formation efficiency model.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

On the nature of macroradicals formed upon radiolysis of aqueous poly(N-vinylpyrrolidone) solutions

Herein we have explored the nature of macroradicals formed upon radiolysis of aqueous poly(N-vinylpyrrolidone) (PVP) solutions using pulse radiolysis, density functional theory (DFT) and literature data. On the basis of literature data on site-specific kinetics of hydrogen abstraction from simple amides and spectra corresponding to specific radical sites on the same amides we have assessed the distribution of H-atom abstraction by • OH radicals from different positions on the pyrrolidone ring and the polymer backbone. Pulse radiolysis experiments performed at different doses per pulse and different PVP concentrations demonstrate that the H-abstracting radiolysis products are not quantitatively scavenged by the polymer when the dose per pulse exceeds ≈40 Gy. The implications of this are discussed in the context of radical-initiated crosslinking reactions. At a mass fraction of 0.1% PVP and doses per pulse ranging from 7 Gy to 117 Gy, the overall radical decay observed at 390 nm follows second order kinetics with rate constants on the order of 10 9 dm 3 mol -1 s -1 .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2014

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

Dispersion-correcting potentials (DCPs) are atom-centered Gaussian functions that are applied in a manner that is similar to effective core potentials. Previous work on DCPs has focussed on their use as a simple means of improving the ability of conventional density-functional theory methods to predict the binding energies of noncovalently bonded molecular dimers. We show in this work that DCPs developed for use with the LC-ωPBE functional along with 6-31+G(2d,2p) basis sets are capable of simultaneously improving predicted noncovalent binding energies of van der Waals dimer complexes and covalent bond dissociation enthalpies in molecules. Specifically, the DCPs developed herein for the C, H, N, and O atoms provide binding energies for a set of 66 noncovalently bonded molecular dimers (the “S66” set) with a mean absolute error (MAE) of 0.21 kcal/mol, which represents an improvement of more than a factor of 10 over unadorned LC-ωPBE/6-31+G(2d,2p) and almost a factor of two improvement over LC-ωPBE/6-31+G(2d,2p) used in conjunction with the “D3” pairwise dispersion energy corrections. In addition, the DCPs reduce the MAE of calculated X-H and X-Y (X,Y = C, H, N, O) bond dissociation enthalpies for a set of 40 species from 3.2 kcal/mol obtained with unadorned LC-ωPBE/6-31+G(2d,2p) to 1.6 kcal/mol. Our findings demonstrate that broad improvements to the performance of DFT methods may be achievable through the use of DCPs.

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

Photoelectron spectra and structure of the Mn{sub n}{sup −} anions (n = 2–16)

Photoelectron spectra of the Mn{sub n}{sup −} anion clusters (n = 2–16) are obtained by anion photoelectron spectroscopy. The electronic and geometrical structures of the anions are computed using density functional theory with generalized gradient approximation and a basis set of triple-ζ quality. The electronic and geometrical structures of the neutral Mn{sub n} clusters have also been computed to estimate the adiabatic electron affinities. The average absolute difference between the computed and experimental vertical detachment energies of an extra electron is about 0.2 eV. Beginning with n = 6, all lowest total energy states of the Mn{sub n}{sup −} anions are ferrimagnetic with the spin multiplicities which do not exceed 8. The computed ionization energies of the neutral Mn{sub n} clusters are in good agreement with previously obtained experimental data. According to the results of our computations, the binding energies of Mn atoms are nearly independent on the cluster charge for n > 6 and possess prominent peaks at Mn{sub 13} and Mn{sub 13}{sup −} in the neutral and anionic series, respectively. The density of states obtained from the results of our computations for the Mn{sub n}{sup −} anion clusters show the metallic character of the anion electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multiresolution Quantum Chemistry: Nonlinear Response Properties at the Basis Set Limit

We benchmark the accuracy of Dunning correlation-consistent Gaussian basis sets for computing frequencydependent second-order hyperpolarizabilities relevant to second-harmonic generation (SHG), using multiresolution analysis (MRA) as a reference. Basis set errors are analyzed using a unit-sphere representation of the effective hyperpolarizability vector, enabling direct assessment of directional error structure. We introduce a relative RMS total error metric that integrates directional deviations over the unit sphere and complement it with signed projection errors that distinguish over- and underestimation. Unsupervised clustering based on these signed directional metrics reveals four distinct convergence behaviors across a set of 68 molecules. Unitsphere visualizations of representative systems show that basis set errors are often highly anisotropic and localized along specific bond directions, even when global error measures appear small. Doubly augmented basis sets consistently outperform singly augmented ones, and core-polarization functions are required for uniform convergence in second-row systems. Overall, this work demonstrates that directional analysis combined with clustering provides a robust framework for understanding basis set convergence in nonlinear optical response properties.

Basis sets↗
DOE OSTI2023

A prescription for the asteroseismic surface correction

In asteroseismology, the surface effect refers to a disparity between the observed and the modelled frequencies in stars with solar-like oscillations. It originates from improper modelling of the surface layers. Correcting the surface effect usually requires using functions with free parameters, which are conventionally fitted to the observed frequencies. On the basis that the correction should vary smoothly across the H–R diagram, we parameterize it as a simple function of surface gravity, effective temperature, and metallicity. We determine this function by fitting a wide range of stars. The absolute amount of the surface correction decreases with luminosity, but the ratio between it and νmax increases, suggesting the surface effect is more important for red giants than dwarfs. Applying the prescription can eliminate unrealistic surface correction, which improves parameter estimations with stellar modelling. Using two open clusters, we found a reduction of scatter in the model-derived ages for each star in the same cluster. As an important application, we provide a new revision for the Δν scaling relation that, for the first time, accounts for the surface correction. The values of the correction factor, f Δν , are up to 2 percent smaller than those determined without the surface effect considered, suggesting decreases of up to 4 percent in radii and up to 8 percent in masses when using the asteroseismic scaling relations. This revision brings the asteroseismic properties into an agreement with those determined from eclipsing binaries. The new correction factor and the stellar models with the corrected frequencies are available at https://www.github.com/parallelpro/surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added to the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.

Ayouz, Mehdi↗
DOE OSTI2012

A hypothalamic–pituitary–adrenal axis-associated neuroendocrine metabolic programmed alteration in offspring rats of IUGR induced by prenatal caffeine ingestion

Caffeine is a definite factor of intrauterine growth retardation (IUGR). Previously, we have confirmed that prenatal caffeine ingestion inhibits the development of hypothalamic–pituitary–adrenal (HPA) axis, and alters the glucose and lipid metabolism in IUGR fetal rats. In this study, we aimed to verify a programmed alteration of neuroendocrine metabolism in prenatal caffeine ingested-offspring rats. The results showed that prenatal caffeine (120 mg/kg.day) ingestion caused low body weight and high IUGR rate of pups; the concentrations of blood adrenocorticotropic hormone (ACTH) and corticosterone in caffeine group were significantly increased in the early postnatal period followed by falling in late stage; the level of blood glucose was unchanged, while blood total cholesterol (TCH) and triglyceride (TG) were markedly enhanced in adult. After chronic stress, the concentrations and the gain rates of blood ACTH and corticosterone were obviously increased, meanwhile, the blood glucose increased while the TCH and TG decreased in caffeine group. Further, the hippocampal mineralocorticoid receptor (MR) expression in caffeine group was initially decreased and subsequently increased after birth. After chronic stress, the 11β-hydroxysteroid dehydrogenase-1, glucocorticoid receptor (GR), MR as well as the MR/GR ratio were all significantly decreased. These results suggested that prenatal caffeine ingestion induced the dysfunction of HPA axis and associated neuroendocrine metabolic programmed alteration in IUGR offspring rats, which might be related with the functional injury of hippocampus. These observations provide a valuable experimental basis for explaining the susceptibility of IUGR offspring to metabolic syndrome and associated diseases. -- Highlights: ► Prenatal caffeine ingestion induced HPA axis dysfunction in IUGR offspring rats. ► Caffeine induced a neuroendocrine metabolic programmed alteration in offspring rats. ► Caffeine induced a functional injury of hippocampus in IUGR offspring rats.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. Here, we investigate the compatibility, strengths, and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and auxiliary-field quantum Monte Carlo (AFQMC). The multideterminant trial wave functions employed in both approaches are generated using the configuration interaction using a perturbative selection made iteratively (CIPSI) technique. Complete basis-set full configuration interaction energies estimated with CIPSI are used as a reference in this comparative study between DMC and AFQMC. By focusing on a set of canonical finite–size solid-state systems, we show that both QMC methods can be made to systematically converge towards the same energy once basis-set effects and systematic biases have been removed. AFQMC shows a much smaller dependence on the trial wave function than DMC while simultaneously exhibiting a much larger basis-set dependence. We outline some of the remaining challenges and opportunities for improving these approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Self-consistent second-order Green’s function perturbation theory for periodic systems

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

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

Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO 2 Interface in Quantum Dot-Sensitized Solar Cells

Quantum dot-sensitized solar cells (QDSSCs) have emerged as a promising solar architecture for next-generation solar cells. The QDSSCs exhibit a remarkably fast electron transfer from the quantum dot (QD) donor to the TiO 2 acceptor with size quantization properties of QDs that allows for the modulation of band energies to control photoresponse and photoconversion efficiency of solar cells. In order to understand the mechanisms that underpin this rapid charge transfer, the electronic properties of CdSe and PbSe QDs with different sizes on the TiO 2 substrate are simulated using a rigorous ab initio density functional method. Our method capitalizes on localized orbital basis set, which is computationally less intensive. Quite intriguingly, a remarkable set of electron bridging states between QDs and TiO 2 occurring via the strong bonding between the conduction bands of QDs and TiO 2 is revealed. Such bridging states account for the fast adiabatic charge transfer from the QD donor to the TiO 2 acceptor, and may be a general feature for strongly coupled donor/acceptor systems. All the QDs/TiO 2 systems exhibit type II band alignments, with conduction band offsets that increase with the decrease in QD size. This facilitates the charge transfer from QDs donors to TiO 2 acceptors and explains the dependence of the increased charge transfer rate with the decreased QD size.

14 SOLAR ENERGY↗
DOE OSTI2018

Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2 n (2 n = 70, 76, 78, 80)

We present candidate structures for the most stable isomers for the VSc 2 N@C 70 , VSc 2 N@C 76 , VSc 2 N@C 78 , and VSc 2 N@C 80 using a systematic procedure that involves all possible isomers of the host fullerene cages. Subsequently, a detailed investigation of structural and electronic properties of the lowest energy isomers is performed using density functional theory in combination with large polarized Gaussian basis sets. The search correctly identifies the experimentally observed VSc 2 N@C 80 isomer as the most stable structure. The structural analysis shows that onlyVSc 2 N@C 70 has a non-IPR cage among the four endohedral fullerenes. Respectively, VSc 2 N@C 70 and VSc 2 N@C 76 have nearly degenerate spin states with total spin S=0 and S=1. All the lowest energy cages are energetically stable and show significant electron accepting capacity comparable to C 60 .

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

High-throughput exploration of the WMoVTaNbAl refractory multi-principal-element alloys under multiple-property constraints

Development of next-generation gas turbines requires the design and fabrication of novel high-temperature structural materials capable of operating beyond 1300°C. Here, we propose a high-throughput alloy design framework under multiple-property constraints to discover new refractory multi-principal element alloys (MPEAs) for high-temperature applications. The framework treats the development of MPEAs as a composition-agnostic constraint satisfaction problem, i.e., no prescriptions are made concerning the design space before performing investigatory calculations. We target alloys in the WMoVTaNbAl chemistry space that are predicted to meet constraints on the following properties simultaneously: single-phase stability, density, solidus temperature, yield strength at 1300°C, and ductile-to-brittle-transition temperature. These properties are relevant to both applications in gas turbines and manufacturability. A set of 214 MoNbV-rich alloys meet these relevant constraints. These feasible alloys are investigated with density functional theory (DFT) to provide a fundamental electronic basis for their superior properties. Three compositionally representative alloys from the feasible design space (Mo 45 Nb 35 Ta 5 V 15 , Mo 25 Nb 50 V 20 W 5 , and Mo 30 Nb 35 Ta 5 V 25 W 5 ) are selected with a k-medoids-based design scheme for detailed DFT analysis and experimental characterization. The DFT analysis predicted a single-phase BCC at high temperatures with a high yield strength for all three MPEAs, in agreement with CALPHAD (CALculation of PHAse Diagrams) and experiments, respectively. These three alloys are benchmarked against a public database of 1546 MPEAs. Concerning the aforementioned constraints, the Mo 30 Nb 35 Ta 5 V 25 W 5 alloy outperforms these 1546 MPEAs. The present work demonstrates the ability of the proposed design methodology to identify candidate alloys for a given application under multiple property constraints in a combinatorically vast design space.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of composition, structure and bioactivity of extracellular polymeric substances from original and stress-induced strains of Thraustochytrium striatum

This paper was the first to study extracellular polymeric substances (EPSs) of Thraustochytrium striatum on composition, structure and bioactivities. Two strains of T. striatum including original (ori) and high-biomass (mut) strains (induced by high-nitrogen stress) were compared. The EPSs from both strains mainly contained polysaccharide (41–64%, w/w, dry basis) and protein (25–40%, w/w, dry basis), which was shown by the morphology study with an AFM. The monosaccharide profile of the EPS polysaccharide was consisted of glucose, galactose, arabinose, and trace amount of xylose. Glucose and arabinose took up to 82–90% (w/w, dry basis) of the total polysaccharide. The structure and functional groups of EPSs were determined by FTIR and NMR. The NMR results revealed that the major structural linkages of the polysaccharides of both ori and mut EPSs were 1 → 6-β-glucan and 1 → 4-α-galactan branched with l-α-arabinose. The EPSs were found to have anti-tumor activities against mouse melanoma B16-F0, human prostate carcinoma DU145, human cervical carcinoma HeLa, and human lung carcinoma A549. The EPSs also showed antioxidant and anti-inflammatory activities and antibacterial activity against Pseudomonas aeruginosa.

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

Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions

Designing optimal electrolytes is key to enhancing the performance of energy storage devices,especially relating to cycle life, efficiency, and stability.1 Specifically, for future beyond-Li ion energy storage, there is still ample room for electrolyte improvements. Among the candidates for higher gravimetric energy storage, the Li-S battery is considered quite promising, owing to its theoretical specific energy density (2600 Wh/kg) and specific capacity (1675 mAh/g) and significantly lower cost as compared to state-of-art lithium-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ab Initio Structures and Energetics of Hydrated Flat and Terrace-Step Surfaces of Forsterite (Mg 2 SiO 4 )

Forsterite (Mg 2 SiO 4 ), a model divalent metal silicate mineral, has been extensively studied in the context of mineral carbonation. Although dissolution is a key step in this process, the mechanisms by which forsterite dissolves under high CO 2 conditions remain poorly understood. Atomistic simulations could aid in exploring these mechanisms, but it is essential first to understand the structures and energetics of the relevant forsterite surfaces. We present an ab initio study of the structure and surface energy at 0 K of the flat $(010), (110), (001), (111), (021), (101)$ and $(120)$ faces of forsterite using the density functional PBE Hamiltonian and a plane-wave basis set. Dry surfaces became stabilized upon hydration through the formation of bonds between surface Mg and O from water, as well as by the formation of hydrogen bonds. According to surface energy values, the stability order of the hydrated forsterite faces was found to be $(120) < (101) < (021) < (111) < (001) < (110) < (010)$. We also investigated the energetics of the terrace-step $(0\bar{41})$ surface as a model site for forsterite dissolution. Among all the facets, the $(0\bar{41})$ surface is the least stable termination in water. Hydration of Mg atoms on the $(0\bar{41})$ surface increases their susceptibility to dissolution. The presence of a step and its hydration destabilizes the terraces, making step retreat more likely than a dissolution front advancing along the [010] direction. This research will support future simulations to investigate forsterite dissolution in water under CO 2 -rich conditions.

PBE Hamiltonian↗
DOE OSTI2014

Molecular dispersion energy parameters for alkali and halide ions in aqueous solution

Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation. The following ions are studied: Li{sup +}, Na{sup +}, K{sup +}, Rb{sup +}, Cs{sup +}, F{sup −}, Cl{sup −}, Br{sup −}, and I{sup −}. The employed ion force fields consist of one Lennard-Jones (LJ) site and one concentric point charge with a magnitude of ±1 e. The SPC/E model is used for water. The LJ size parameter of the ion models is taken from Deublein et al. [J. Chem. Phys. 136, 084501 (2012)], while the LJ energy parameter is determined in the present study based on experimental self-diffusion coefficient data of the alkali cations and the halide anions in aqueous solutions as well as the position of the first maximum of the radial distribution function of water around the ions. On the basis of these force field parameters, the electric conductivity, the hydration dynamics of water molecules around the ions, and the enthalpy of hydration is predicted. Considering a wide range of salinity, this study is conducted at temperatures of 293.15 and 298.15 K and a pressure of 1 bar.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗