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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Sub-Doppler infrared spectroscopy of resonance-stabilized hydrocarbon intermediates: ν 3 / ν 4 CH stretch modes and CH 2 internal rotor dynamics of benzyl radical

Highly reactive benzyl radicals are generated by electron dissociative attachment to benzyl chloride doped into a neon–hydrogen–helium discharge and immediately cooled to T rot = 15 K in a high density, supersonic slit expansion environment. The sub-Doppler spectra are fit to an asymmetric-top rotational Hamiltonian, thereby yielding spectroscopic constants for the ground (v = 0) and first excited (v = 1, ν 3 , ν 4 ) vibrational levels of the ground electronic state. The rotational constants obtained for the ground state are in good agreement with previous laser induced fluorescence measurements (LIF), with vibrational band origins (ν 3 = 3073.2350 ± 0.0006 cm –1 , ν 4 = 3067.0576 ± 0.0006 cm –1 ) in agreement with anharmonically corrected density functional theory calculations. Furthermore, to assist in detection of benzyl radical in the interstellar medium, we have also significantly improved the precision of the ground state rotational constants through combined analysis of the ground state IR and LIF combination differences. Of dynamical interest, there is no evidence in the sub-Doppler spectra for tunneling splittings due to internal rotation of the CH 2 methylene subunit, which implies a significant rotational barrier consistent with partial double bond character in the CC bond. This is further confirmed with high level ab initio calculations at the CCSD(T)-f12b/ccpVdZ-f12 level, which predict a zero-point energy corrected barrier to internal rotation of ΔE tun ≈ 11.45 kcal mol –1 or 4005 cm –1 . In summary, the high-resolution infrared spectra are in excellent agreement with simple physical organic chemistry pictures of a strongly resonance-stabilized benzyl radical with a nearly rigid planar structure due to electron delocalization around the aromatic ring.

Kortyna, A.↗
DOE OSTI2017

The clumpy absorber in the high-mass X-ray binary Vela X-1

Bright and eclipsing, the high-mass X-ray binary Vela X-1 offers a unique opportunity to study accretion onto a neutron star from clumpy winds of O/B stars and to disentangle the complex accretion geometry of these systems. In Chandra-HETGS spectroscopy at orbital phase ~0.25, when our line of sight towards the source does not pass through the large-scale accretion structure such as the accretion wake, we observe changes in overall spectral shape on timescales of a few kiloseconds. This spectral variability is, at least in part, caused by changes in overall absorption and we show that such strongly variable absorption cannot be caused by unperturbed clumpy winds of O/B stars. We detect line features from high and low ionization species of silicon, magnesium, and neon whose strengths and presence depend on the overall level of absorption. Finally, these features imply a co-existence of cool and hot gas phases in the system, which we interpret as a highly variable, structured accretion flow close to the compact object such as has been recently seen in simulations of wind accretion in high-mass X-ray binaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

High-resolution X-ray spectroscopy of the stellar wind in Vela X-1 during a flare

In this work, we present a ~130 ks observation of the prototypical wind-accreting, high-mass X-ray binary Vela X-1 collected with XMM-Newton at orbital phases between 0.12 and 0.28. A strong flare took place during the observation that allows us to investigate the reaction of the clumpy stellar wind to the increased X-ray irradiation. To examine the wind’s reaction to the flare, we performed both time-averaged and time-resolved analyses of the RGS spectrum and examined potential spectral changes. We focused on the high-resolution XMM-Newton RGS spectra and divided the observation into pre-flare, flare, and post-flare phases. We modeled the time-averaged and time-resolved spectra with phenomenological components and with the self-consistent photoionization models calculated via CLOUDY and XSTAR in the pre-flare phase, where strong emission lines due to resonant transitions of highly ionized ions are seen. In the spectra, we find emission lines corresponding to K-shell transitions in highly charged ions of oxygen, neon, magnesium, and silicon as well as radiative recombination continua (RRC) of oxygen. Additionally, we observe potential absorption lines of magnesium at a lower ionization stage and features identified as iron L lines. The, CLOUDY and XSTAR photoionization models provide contradictory results, either pointing towards uncertainties in theory or possibly a more complex multi-phase plasma, or both. We are able to demonstrate the existence of a plethora of variable narrow features, including the firm detection of oxygen lines and RRC that RGS enables to observe in this source for the first time. We show that Vela X-1 is an ideal source for future high-resolution missions, such as XRISM and Athena.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Different to the core: The pre-supernova structures of massive single and binary-stripped stars

The majority of massive stars live in binary or multiple systems and will interact with a companion during their lifetimes, which helps to explain the observed diversity of core-collapse supernovae. Donor stars in binary systems can lose most of their hydrogen-rich envelopes through mass transfer. As a result, not only are the surface properties affected, but so is the core structure. However, most calculations of the core-collapse properties of massive stars rely on single-star models. We present a systematic study of the difference between the pre-supernova structures of single stars and stars of the same initial mass (11–21 M ⊙ ) that have been stripped due to stable post-main-sequence mass transfer at solar metallicity. We present the pre-supernova core composition with novel diagrams that give an intuitive representation of the isotope distribution. As shown in previous studies, at the edge of the carbon-oxygen core, the binary-stripped star models contain an extended gradient of carbon, oxygen, and neon. This layer remains until core collapse and is more extended in mass for higher initial stellar masses. It originates from the receding of the convective helium core during core helium burning in binary-stripped stars, which does not occur in single-star models. We find that this same evolutionary phase leads to systematic differences in the final density and nuclear energy generation profiles. Binary-stripped star models have systematically higher total masses of carbon at the moment of core collapse compared to single-star models, which likely results in systematically different supernova yields. In about half of our models, the silicon-burning and oxygen-rich layers merge after core silicon burning. We discuss the implications of our findings for the “explodability”, supernova observations, and nucleosynthesis of these stars. Our models are publicly available and can be readily used as input for detailed supernova simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Improving the {sup 33}S(p,{gamma}){sup 34}Cl Reaction Rate for Models of Classical Nova Explosions

Reduced uncertainty in the thermonuclear rate of the {sup 33}S(p,{gamma}){sup 34}Cl reaction would help to improve our understanding of nucleosynthesis in classical nova explosions. At present, models are generally in concordance with observations that nuclei up to roughly the calcium region may be produced in these explosive phenomena; better knowledge of this rate would help with the quantitative interpretation of nova observations over the S-Ca mass region, and contribute towards the firm establishment of a nucleosynthetic endpoint. As well, models find that the ejecta of nova explosions on massive oxygen-neon white dwarfs may contain as much as 150 times the solar abundance of {sup 33}S. This characteristic isotopic signature of a nova explosion could possibly be observed through the analysis of microscopic grains formed in the environment surrounding a nova and later embedded within primitive meteorites. An improved {sup 33}S(p,{gamma}){sup 34}Cl rate (the principal destruction mechanism for {sup 33}S in novae) would help to ensure a robust model prediction for the amount of {sup 33}S that may be produced. Finally, constraining this rate could confirm or rule out the decay of an isomeric state of {sup 34}Cl(E{sub x} = 146 keV, t{sub 1/2} = 32 m) as a source for observable gamma-rays from novae. We have performed several complementary experiments dedicated to improving our knowledge of the {sup 33}S(p,{gamma}){sup 34}Cl rate, using both indirect methods (measurement of the {sup 34}S({sup 3}He,t){sup 34}Cl and {sup 33}S({sup 3}He,d){sup 34}Cl reactions with the Munich Q3D spectrograph) and direct methods (in normal kinematics at CENPA, University of Washington, and in inverse kinematics with the DRAGON recoil mass separator at TRIUMF). Our results will be used with nova models to facilitate comparisons of model predictions with present and future nova observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

A 233 km tunnel for lepton and hadron colliders

A decade ago, a cost analysis was conducted to bore a 233 km circumference Very Large Hadron Collider (VLHC) tunnel passing through Fermilab. Here we outline implementations of e{sup +}e{sup -}, pp-bar , and {mu}{sup +}{mu}{sup -} collider rings in this tunnel using recent technological innovations. The 240 and 500 GeV e{sup +}e{sup -} colliders employ Crab Waist Crossings, ultra low emittance damped bunches, short vertical IP focal lengths, superconducting RF, and low coercivity, grain oriented silicon steel/concrete dipoles. Some details are also provided for a high luminosity 240 GeV e{sup +}e{sup -} collider and 1.75 TeV muon accelerator in a Fermilab site filler tunnel. The 40 TeV pp-bar collider uses the high intensity Fermilab p-bar source, exploits high cross sections for pp-bar production of high mass states, and uses 2 Tesla ultra low carbon steel/YBCO superconducting magnets run with liquid neon. The 35 TeV muon ring ramps the 2 Tesla superconducting magnets at 9 Hz every 0.4 seconds, uses 250 GV of superconducting RF to accelerate muons from 1.75 to 17.5 TeV in 63 orbits with 71% survival, and mitigates neutrino radiation with phase shifting, roller coaster motion in a FODO lattice.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Vibrational, elastic, and structural properties of cubic silicon carbide under pressure up to 75 GPa: Implication for a primary pressure scale

We present results of concomitant measurements of synchrotron x-ray diffraction (XRD), Brillouin, and Raman spectroscopy on the single crystal samples of cubic silicon carbide (3C-SiC) under quasi-hydrostatic pressures up to 65 GPa, as well as x-ray diffraction and Raman spectroscopy up to 75 GPa. We determined the equation of state of 3C-SiC and pressure dependencies of the zone-center phonon, elastic tensor, and mode Gruneisen parameters. Cubic SiC lattice was found to be stable up to 75 GPa, but there is a tendency for destabilization above 40 GPa, based on softening of a transverse sound velocity. By applying the concomitant density and elasticity measurements, we determined the pressure on the SiC sample without referring to any other pressure scale thus establishing a new primary pressure scale with a 2%–4% precision up to 65 GPa. We proposed corrections to the existing ruby and neon pressure scales, and also calibrated cubic SiC as a pressure marker for the x-ray diffraction and Raman experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Selection of components for the IDEALHY preferred cycle for the large scale liquefaction of hydrogen

In a future energy scenario, in which storage and transport of liquid hydrogen in large quantities will be used, the efficiency of the liquefaction of hydrogen will be of utmost importance. The goal of the IDEALHY working party is to identify the most promising process for a 50 t/d plant and to select the components, with which such a process can be realized. In the first stage the team has compared several processes, which have been proposed or realized in the past. Based on this information a process has been selected, which is thermodynamically most promising and for which it could be assumed that good components already exist or can be developed in the foreseeable future. Main features of the selected process are the compression of the feed stream to a relatively high pressure level, o-p conversion inside plate-fin heat exchangers and expansion turbines in the supercritical region. Precooling to a temperature between 150 and 100 K will be obtained from a mixed refrigerant cycle similar to the systems used successfully in natural gas liquefaction plants. The final cooling will be produced by two Brayton cycles, both having several expansion turbines in series. The selected overall process has still a number of parameters, which can be varied. The optimum, i.e. the final choice will depend mainly on the quality of the available components. Key components are the expansion turbines of the two Brayton cycles and the main recycle compressor, which may be common to both Brayton cycles. A six-stage turbo-compressor with intercooling between the stages is expected to be the optimum choice here. Each stage may consist of several wheels in series. To make such a high efficient and cost-effective compressor feasible, one has to choose a refrigerant, which has a higher molecular weight than helium. The present preferred choice is a mixture of helium and neon with a molecular weight of about 8 kg/kmol. Such an expensive refrigerant requires that the whole refrigeration loop is extremely tight.

42 ENGINEERING↗
DOE OSTI2014

Status of a compact electron cyclotron resonance ion source for National Institute of Radiological Sciences-930 cyclotron

The Kei-source is a compact electron cyclotron resonance ion source using only permanent magnets and a frequency of 10 GHz. It was developed at the National Institute of Radiological Sciences (NIRS) for producing C{sup 4+} ions oriented for high-energy carbon therapy. It has also been used as an ion source for the NIRS-930 cyclotron. Its microwave band region for the traveling-wave-tube amplifier and maximum output power are 8–10 GHz and 350 W, respectively. Since 2006, it has provided various ion beams such as proton, deuteron, carbon, oxygen, and neon with sufficient intensity (200 μA for proton and deuteron, 50 μA for C{sup 4+}, for example) and good stability for radioisotope production, tests of radiation damage, and basic research experiments. Its horizontal and vertical emittances were measured using a screen monitor and waist-scan. The present paper reports the current status of the Kei-source.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Melting of “non-magic” argon clusters and extrapolation to the bulk limit

The melting of argon clusters Ar{sub N} is investigated by applying a parallel-tempering Monte Carlo algorithm for all cluster sizes in the range from 55 to 309 atoms. Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosahedral clusters for the extrapolation [E. Pahl, F. Calvo, L. Koči, and P. Schwerdtfeger, “Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations,” Angew. Chem., Int. Ed. 47, 8207 (2008)]. Our results for argon demonstrate that for the extrapolation to the bulk one does not have to restrict to magic number cluster sizes in order to obtain good estimates for the bulk melting temperature. However, the extrapolation to the bulk remains a problem, especially for the systematic selection of suitable cluster sizes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Communication: THz absorption spectrum of the CO{sub 2}–H{sub 2}O complex: Observation and assignment of intermolecular van der Waals vibrations

Terahertz absorption spectra have been recorded for the weakly bound CO{sub 2}–H{sub 2}O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H{sub 2}O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm{sup −1} from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm{sup −1} for the dissociation energy D{sub 0}.

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

Photochemistry of glycolaldehyde in cryogenic matrices

The photochemistry of glycolaldehyde (GA) upon irradiation at 266 nm is investigated in argon, nitrogen, neon, and para-hydrogen matrices by IR spectroscopy. Isomerization and fragmentation processes are found to compete. The hydrogen-bonded Cis-Cis form of GA is transformed mainly to the open Trans-Trans conformer and to CO and CH{sub 3}OH fragments and their mixed complexes. Different photo-induced behaviours appear depending on the matrix. In nitrogen, small amounts of Trans-Gauche and Trans-Trans conformers are detected after deposition and grow together upon irradiation. The Trans-Gauche conformer is characterized for the first time. In para-hydrogen due to a weaker cage effect additional H{sub 2}CO and HCO fragments are seen. Calculations of the potential energy surfaces of S{sub 0}, S{sub 1}, and T{sub 1} states – to analyse the torsional deformations which are involved in the isomerization process – and a kinetic analysis are presented to investigate the different relaxation pathways of GA. Fragmentation of GA under UV irradiation through the CO+CH{sub 3}OH molecular channel is a minor process, as in the gas phase.

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

New tools for the systematic analysis and visualization of electronic excitations. II. Applications

The excited states of a diverse set of molecules are examined using a collection of newly implemented analysis methods. These examples expose the particular power of three of these tools: (i) natural difference orbitals (the eigenvectors of the difference density matrix) for the description of orbital relaxation effects, (ii) analysis of the one-electron transition density matrix in terms of an electron-hole picture to identify charge resonance and excitonic correlation effects, and (iii) state-averaged natural transition orbitals for a compact simultaneous representation of several states. Furthermore, the utility of a wide array of additional analysis methods is highlighted. Five molecules with diverse excited state characteristics are chosen for these tasks: pyridine as a prototypical small heteroaromatic molecule, a model system of six neon atoms to study charge resonance effects, hexatriene in its neutral and radical cation forms to exemplify the cases of double excitations and spin-polarization, respectively, and a model iridium complex as a representative metal organic compound. Using these examples a number of phenomena, which are at first sight unexpected, are highlighted and their physical significance is discussed. Moreover, the generality of the conclusions of this paper is verified by a comparison of single- and multireference ab initio methods.

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

One-dimensional electromagnetic band gap structures formed by discharge plasmas in a waveguide

We demonstrate the ability to develop one-dimensional electromagnetic band gap structure in X-band waveguide solely by using the positive columns of glow discharges in neon at the middle pressure. Plasma inhomogeneities are distributed uniformly along a typical X-band waveguide with cross section of 23×10 mm². It is shown that electron densities larger than 10¹⁴ cm ⁻³ are needed in order to create an effective one-dimensional electromagnetic band gap structure. Some applications for using the one-dimensional electromagnetic band gap structure in waveguide as a control of microwave (broadband filter and device for variation of pulse duration) are demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide

Cyanuric triazide (CTA), a nitrogen-rich energetic material, was compressed in a diamond anvil cell up to 63.2 GPa. Samples were characterized by x-ray diffraction, Raman, and infrared spectroscopy. A phase transition occurring between 29.8 and 30.7 GPa was found by all three techniques. The bulk modulus and its pressure derivative of the low pressure phase were determined by fitting the 300 K isothermal compression data to the Birch-Murnaghan equation of state. Due to the strong photosensitivity of CTA, synchrotron generated x-rays and visible laser radiation both lead to the progressive conversion of CTA into a two dimensional amorphous C=N network, starting from 9.2 GPa. As a result of the conversion, increasingly weak and broad x-ray diffraction lines were recorded from crystalline CTA as a function of pressure. Hence, a definite structure could not be obtained for the high pressure phase of CTA. Results from infrared spectroscopy carried out to 40.5 GPa suggest the high pressure formation of a lattice built of tri-tetrazole molecular units. The decompression study showed stability of the high pressure phase down to 13.9 GPa. Finally, two CTA samples, one loaded with neon and the other with nitrogen, used as pressure transmitting media, were laser-heated to approximately 1100 K and 1500 K while compressed at 37.7 GPa and 42.0 GPa, respectively. In both cases CTA decomposed resulting in amorphous compounds, as recovered at ambient conditions.

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

Integrated modeling of temperature profiles in L-mode tokamak discharges

Simulations of doublet III-D, the joint European tokamak, and the tokamak fusion test reactor L-mode tokamak plasmas are carried out using the PTRANSP predictive integrated modeling code. The simulation and experimental temperature profiles are compared. The time evolved temperature profiles are computed utilizing the Multi-Mode anomalous transport model version 7.1 (MMM7.1) which includes transport associated with drift-resistive-inertial ballooning modes (the DRIBM model [T. Rafiq et al., Phys. Plasmas 17, 082511 (2010)]). The tokamak discharges considered involved a broad range of conditions including scans over gyroradius, ITER like current ramp-up, with and without neon impurity injection, collisionality, and low and high plasma current. The comparison of simulation and experimental temperature profiles for the discharges considered is shown for the radial range from the magnetic axis to the last closed flux surface. The regions where various modes in the Multi-Mode model contribute to transport are illustrated. In the simulations carried out using the MMM7.1 model it is found that: The drift-resistive-inertial ballooning modes contribute to the anomalous transport primarily near the edge of the plasma; transport associated with the ion temperature gradient and trapped electron modes contribute in the core region but decrease in the region of the plasma boundary; and neoclassical ion thermal transport contributes mainly near the center of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms for test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗