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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Theoretical study of the 7Sigma(u)+ state of N2

Theoretical potentials for the 7Sigma(u)+ state are reported using both extended Slater and Gaussian basis sets. Electron correlation is included using the interacting correlated fragments (ICF), the singles plus doubles configuration-interaction (SDCI), and the coupled-pair functional (CPF) approaches. The best potential, corrected for basis set superposition errors, has a well depth of about 21/cm and an r(e) of 7.52 bohr. The inclusion of the nitrogen 2s correlation significantly increases the well depth. These results are in reasonably good agreement with the empirical potential of Ferrante and Stwalley (1983), and support the contention that spin-polarized atomic nitrogen should behave like a classical solid such as Ne. It is shown that the modified Buckingham potential used by Ferrante and Stwalley is consistent with the present ab initio potentials if smaller values are used for the dispersion coefficients of the nitrogen atom.

Partridge, H.↗
NASA NTRS1986

Theoretical study of the electric dipole moment function of the ClO molecule

The potential energy function and electric dipole moment function (EDMF) are computed for ClO X 2Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 + or - 2 per sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, L. G. M.↗
NASA NTRS1991

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Lindh, Roland↗
NASA NTRS1992

Ab initio multireference study of the BN molecule

The lowest 1Sigma(+) and 3Pi states of the BN molecule are studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our calculations strongly support a 3Pi ground state, but the a1Sigma(+) state lies only 381 +/- 100/cm higher. The a1Sigma(+) state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the Chi3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a1Sigma(+) state.

Martin, J. M. L.↗
NASA NTRS1986

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, Lars G. M.↗
NASA NTRS1990

An Ab Initio Study of the Low-Lying Doublet States of AgO and AgS

Spectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2018

Development of a Silicon Tracker for the All-Sky Medium Energy Gamma-ray Observatory Prototype

The gamma-ray sky from several hundred keV to a hundred MeV has remained largely unexplored due to the challenging nature of detecting gamma rays in this regime. At lower energies, Compton scattering is the dominant interaction process whereas at higher energies pair production dominates, with a crossover at a few MeV. Thus, an instrument designed to work in this energy range must be optimized for both Compton and pair-production events. AMEGO, the All-sky Medium Energy Gamma-ray Observatory, a Probe-class mission in consideration for the 2020 decadal survey, is designed to operate at energies from 200 keV to > 10 GeV with over an order of magnitude increase in sensitivity and with superior angular and energy resolution compared to previous instruments. AMEGO comprises four major subsystems: a plastic anticoincidence detector for rejecting cosmic-ray events, a silicon tracker for tracking pair-production products and tracking and measuring the energies of Compton-scattered electrons, a cadmium-zinc-telluride (CZT) calorimeter for measuring the energy and location of Compton scattered photons, and a CsI calorimeter for measuring the energy of the pair-production products at high energies. A prototype instrument, known as ComPair, is under development at NASA’s Goddard Space Flight Center and the US Naval Research Laboratory. In this contribution, we provide details on the development of the silicon tracker subsystem.

Griffin, Sean↗
NASA NTRS2016

Secure Mass Measurements From Transit Timing: 10 Kepler Exoplanets Between 3 and 8M⊕ with Diverse Densities and Incident Fluxes

We infer dynamical masses in eight multiplanet systems using transit times measured from Keplerʼs complete dataset, including short-cadence data where available. Of the 18 dynamical masses that we infer, 10 pass multiple tests for robustness. These are in systems Kepler-26 (KOI-250), Kepler-29 (KOI-738), Kepler-60 (KOI-2086), Kepler-105 (KOI-115), and Kepler-307 (KOI-1576). Kepler -105 c has a radius of 1.3R⊕ and a density consistent with an Earth-like composition. Strong transit timing variation (TTV) signals were detected from additional planets, but their inferred masses were sensitive to outliers or consistent solutions could not be found with independently measured transit times, including planets orbiting Kepler-49 (KOI-248), Kepler-57 (KOI-1270), Kepler-105 (KOI-115), and Kepler-177 (KOI-523). Nonetheless, strong upper limits on the mass of Kepler-177 cimply an extremely low density of 0.1 g cm−3. In most cases, individual orbital eccentricities were poorly constrained owing to degeneracies in TTV inversion. For five planet pairs in our sample, strong secular interactions imply a moderate to high likelihood of apsidal alignment over a wide range of possible eccentricities. We also find solutions for the three planets known to orbit Kepler-60 in a Laplace-like resonance chain. However, nonlibrating solutions also match the transit timing data. For six systems, we calculate more precise stellar parameters than previously known, enabling useful constraints on planetary densities where we have secure mass measurements. Placing these exoplanets on the mass–radius diagram, we find that a wide range of densities is observed among sub-Neptune-mass planets and that the range in observed densities is anticorrelated with incident flux.

Stars individual↗
NASA NTRS2016

Secure Mass Measurements From Transit Timing: 10 Kepler Exoplanets Between 3 and 8 M⊕ With Diverse Densities and Incident Fluxes

We infer dynamical masses in eight multiplanet systems using transit times measured from Keplerʼs complete data set, including short-cadence data where available. Of the 18 dynamical masses that we infer, 10 pass multiple tests for robustness. These are in systems Kepler-26 (KOI-250), Kepler-29 (KOI-738), Kepler-60 (KOI-2086), Kepler-105 (KOI-115), and Kepler-307 (KOI-1576). Kepler-105 c has a radius of 1.3 R(sub ⨁) and a density consistent with an Earth-like composition. Strong transit timing variation (TTV) signals were detected from additional planets, but their inferred masses were sensitive to outliers or consistent solutions could not be found with independently measured transit times, including planets orbiting Kepler-49 (KOI-248), Kepler-57 (KOI-1270), Kepler-105 (KOI-115), and Kepler-177 (KOI-523). Nonetheless, strong upper limits on the mass of Kepler-177 c imply an extremely low density of ∽0.1 g cm(exp −3). In most cases, individual orbital eccentricities were poorly constrained owing to degeneracies in TTV inversion. For five planet pairs in our sample, strong secular interactions imply a moderate to high likelihood of apsidal alignment over a wide range of possible eccentricities. We also find solutions for the three planets known to orbit Kepler-60 in a Laplace-like resonance chain. However, nonlibrating solutions also match the transit timing data. For six systems, we calculate more precise stellar parameters than previously known, enabling useful constraints on planetary densities where we have secure mass measurements. Placing these exoplanets on the mass–radius diagram, we find that a wide range of densities is observed among sub-Neptune-mass planets and that the range in observed densities is anticorrelated with incident flux.

Individual stars↗
DOE OSTI2015

The CMS-TOTEM Precision Proton Spectrometer: CT-PPS

The CMS-TOTEM Precison Proton Spectrometer, CT-PPS, is an approved project to add 3D silicon tracking and quartz Cherenkov timing detectors in Roman pots at z = ±204-215 m from the CMS collision point to study final states p+X + p. The central state X can be aW-pair from a photon-photon interaction, high ET jets from gluon collisions, etc., with M(X) obtained directly as well as from the two outgoing protons. The project is designed to operate at high luminosity, with up to about 50 interactions per 25 ns bunch crossing, and to be fully operational for physics in 2016.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

A Workshop on the History of Plutonium Processing at Hanford Washington as the Foundation for Modern-day Plutonium Process Science

Numerous national laboratories in the United States have roots related to the Manhattan Project that contributed to the end of World War II. The pioneering science and engineering that took place over the decades that followed continues to influence modern-day actinide-related research at those institutions, leading to unique strengths and cutting-edge ideas and perspectives. These same national laboratories also face a challenge: figuring out how to capture the expertise of a retiring workforce who had first-hand experience in these pioneering nuclear efforts. Recently, at PNNL a “Train-the-Trainer” approach has been piloted where mentors and mentees are paired together to develop and deliver interactive workshops on historical topics that relate to modern-day research, such as Plutonium Processing or Environmental Management of Legacy Nuclear Waste. This approach was used to develop a workshop that beings with the Historic Hanford process plutonium chemistry and engineering, describes its influence on current plutonium separation and process science, and then details the chemistry of plutonium as it progresses from a minor constituent in irradiated fuel to purified solid product. This workshop is targeted to the practitioner of applied science and technology wishing to gain a better understanding of the history and process-related chemistry of element 94 so that they may better direct the tools of their specific craft toward the present and future needs of plutonium science.

Smith, Frances N.↗
DOE OSTI2024

Transformer with integral inductor

In accordance with one embodiment is a transformer with a core comprising a perimeter portion and central intervening portion. The central intervening portion is separated from the perimeter portion by air gaps, creating an opening on either side of the intervening portion. A primary winding and secondary winding are wound around the central intervening portion of the core. The primary winding is capable of electromagnetic interaction with the secondary winding. A pair of ferrite members arranged outward from a central axis of the central intervening portion of the core and increases a series inductance with the primary winding. In accordance with another aspect of the disclosure, each ferrite member may have an air gap associated with the core to facilitate heat dissipation from the transformer.

Rastogi, Sagar K.↗
DOE OSTI2017

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders [Signatures of pairing in the magnetic excitation spectrum of strongly correlated ladders]

Magnetic interactions are widely believed to play a crucial role in the microscopic mechanism leading to high critical temperature superconductivity. It is therefore important to study the signatures of pairing in the magnetic excitation spectrum of simple models known to show unconventional superconducting tendencies. Using the density matrix renormalization group technique, we calculate the dynamical spin structure factor S(k,ω) of a generalized t–U–J Hubbard model away from half filling in a two-leg ladder geometry. The addition of J enhances pairing tendencies. We analyze quantitatively the signatures of pairing in the magnetic excitation spectra. We found that the superconducting pair-correlation strength, that can be estimated independently from ground state properties, is closely correlated with the integrated low-energy magnetic spectral weight in the vicinity of (π,π). In this wave-vector region, robust spin incommensurate features develop with increasing doping. The branch of the spectrum with rung direction wave vector k rung =0 does not change substantially with doping where pairing dominates and thus plays a minor role. As a result, we discuss the implications of our results for neutron scattering experiments, where the spin excitation dynamics of hole-doped quasi-one-dimensional magnetic materials can be measured and also address implications for recent resonant inelastic x-ray scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

TiNy Titans: The role of dwarf–dwarf interactions in low-mass galaxy evolution

We introduce TiNy Titans (TNT), the first systematic study of star formation and the subsequent processing of the interstellar medium in interacting dwarf galaxies. Here we present the first results from a multiwavelength observational program based on a sample of 104 dwarf galaxy pairs selected from a range of environments within the spectroscopic portion of the Sloan Digital Sky Survey and caught in various stages of interaction. The TNT dwarf pairs span mass ratios of M{sub ∗,1}/M{sub ∗,2} < 10, projected separations <50 kpc, and pair member masses of 7 < log(M{sub ∗}/M{sub ⊙}) < 9.7. The dwarf–dwarf merger sequence, as defined by TNT at z = 0, demonstrates conclusively and for the first time that the star formation enhancement observed for massive galaxy pairs also extends to the dwarf mass range. Star formation is enhanced in paired dwarfs in otherwise isolated environments by a factor of 2.3 (±0.7) at pair separations <50 kpc relative to unpaired analogs. The enhancement decreases with increasing pair separation and extends out to pair separations as large as 100 kpc. Starbursts, defined by Hα EQW >100 Å, occur in 20% of the TNT dwarf pairs, regardless of environment, compared to only 6%–8% of the matched unpaired dwarfs. Starbursts can be triggered throughout the merger (i.e., out to large pair separations) and not just approaching coalescence. Despite their enhanced star formation and triggered starbursts, most TNT dwarf pairs have similar gas fractions relative to unpaired dwarfs of the same stellar mass. Thus, there may be significant reservoirs of diffuse, non-star-forming neutral gas surrounding the dwarf pairs, or the gas consumption timescales may be long in the starburst phase. The only TNT dwarf pairs with low gas fractions (f{sub gas}<0.4) and the only dwarfs, either paired or unpaired, with Hα EQW < 2 Å are found near massive galaxy hosts. We conclude that dwarf–dwarf interactions are significant drivers of galaxy evolution at the low-mass end, but ultimately environment is responsible for the quenching of star formation. This preliminary study is a precursor to an ongoing high-resolution H i and optical imaging program to constrain the spatial distribution of star formation and gas throughout the course of the dwarf–dwarf merger sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Studying the interaction between charm and light-flavor mesons

The two-particle momentum correlation functions between charm mesons ( D * ± and D ± ) and charged light-flavor mesons ( π ± and K ± ) in all charge combinations are measured for the first time by the ALICE Collaboration in high-multiplicity proton–proton collisions at a center-of-mass energy of s = 13 TeV . For DK and D * K pairs, the experimental results are in agreement with theoretical predictions of the residual strong interaction based on quantum chromodynamics calculations on the lattice and chiral effective field theory. In the case of D π and D * π pairs, tension between the calculations including strong interactions and the measurement is observed. For all particle pairs, the data can be adequately described by Coulomb interaction only, indicating a shallow interaction between charm and light-flavor mesons. Finally, the scattering lengths governing the residual strong interaction of the D π and D * π systems are determined by fitting the experimental correlation functions with a model that employs a Gaussian potential. The extracted values are small and compatible with zero. © 2024 CERN, for the ALICE Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1994

Fundamental mechanisms in premixed flame propagation via vortex-flame interactions: Numerical simulations

The goal of the present study is to assess numerically the ability of single-step and two-step chemical models to describe the main features encountered during the interaction between a two-dimensional vortex pair and a premixed laminar flame. In the two-step mechanism, the reaction kinetics are represented by a first chain branching reaction A + X yields 2X and a second chain termination reaction X + X yields P. This paper presents the fundamental mechanisms occurring during vortex-flame interactions and the relative impact of the major parameters encountered in turbulent premixed flames and suspected of playing a role in quenching mechanism: (1) Influence of stretch is investigated by analyzing the contribution of curvature and tangential strain on the local structure of the flame. The effect of Lewis number on the flame response to a strained field is analyzed. (2) Radiative heat losses which are suspected to be partially or totally responsible for quenching are also investigated. (3) The effect of the diffusion of the radicals is studied using a two-step mechanism in which an intermediate species is present. The parameters of the two-step mechanism are entirely determined from physical arguments. (4) Precise quantitative comparisons between the DNS and the experimental results of Samaniego et al are performed. These comparisons concern the evolution of the minimum heat release rate found along the flame front during the interaction and the distribution of the heat release rate along the flame front.

Mantel, Thierry↗
DOE OSTI2020

Numerical simulations of colliding jets in an external wind: application to 3C 75

ABSTRACT The radio galaxy 3C 75 is remarkable because it contains a pair of radio-loud active galaxies, each of which produces a two-sided jet, with the jet beams appearing to collide and merge to the west of the galaxies. Motivated by 3C 75, we have conducted three-dimensional hydrodynamic simulations of jet collisions. We have extended previous studies by modelling the physical properties of the cluster atmosphere, including an external wind, and using realistic jet powers obtained from observational data. We are able to produce a morphology similar to that of 3C 75. The simulations imply that direct contact between the bulk jet flows on the west of the source is required to produce a morphology consistent with 3C 75. We quantify how the merging jets decelerate, how the wind deflects the jets and cocoons, the entrainment of intra-cluster material into the cocoons, the cocoon energetics, and how the jet interactions generate enstrophy. By comparing simulations of pairs of two-sided jets with those of single two-sided sources, we determine how the interaction between two bipolar jets changes their evolution. The unprecedented sensitivity and angular resolution of upcoming observatories will lead to the detection of many more complex sources at high redshift, where interacting jets are expected to be more numerous. The morphology of these complex sources can provide significant insight into the conditions in their environments.

Musoke, G.↗
DOE OSTI2023

Emergence of the Chern Supermetal and Pair-Density Wave through Higher-Order Van Hove Singularities in the Haldane-Hubbard Model

While advances in electronic band theory have brought to light new topological systems, understanding the interplay of band topology and electronic interactions remains a frontier question. In this work, we predict new interacting electronic orders emerging near higher-order Van Hove singularities present in the Chern bands of the Haldane model. We classify the nature of such singularities and employ unbiased renormalization group methods that unveil a complex landscape of electronic orders, which include ferromagnetism, density waves, and superconductivity. Importantly, we show that repulsive interactions can stabilize the long-sought pair-density-wave state and an exotic Chern supermetal, which is a new class of non-Fermi liquid with anomalous quantum Hall response. Further, this framework opens a new path to explore unconventional electronic phases in two-dimensional chiral bands through the interplay of band topology and higher-order Van Hove singularities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗