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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

IS COMPTON COOLING SUFFICIENT TO EXPLAIN EVOLUTION OF OBSERVED QUASI-PERIODIC OSCILLATIONS IN OUTBURST SOURCES?

In outburst sources, quasi-periodic oscillation (QPO) frequency is known to evolve in a certain way: in the rising phase, it monotonically goes up until a soft intermediate state is achieved. In the propagating oscillatory shock model, oscillation of the Compton cloud is thought to cause QPOs. Thus, in order to increase QPO frequency, the Compton cloud must collapse steadily in the rising phase. In decline phases, the exact opposite should be true. We investigate cause of this evolution of the Compton cloud. The same viscosity parameter that increases the Keplerian disk rate also moves the inner edge of the Keplerian component, thereby reducing the size of the Compton cloud and reducing the cooling timescale. We show that cooling of the Compton cloud by inverse Comptonization is enough for it to collapse sufficiently so as to explain the QPO evolution. In the two-component advective flow configuration of Chakrabarti-Titarchuk, centrifugal force-induced shock represents the boundary of the Compton cloud. We take the rising phase of 2010 outburst of Galactic black hole candidate H 1743-322 and find an estimation of variation of the α parameter of the sub-Keplerian flow to be monotonically rising from 0.0001 to 0.02, well within the range suggested by magnetorotational instability. We also estimate the inward velocity of the Compton cloud to be a few meters per second, which is comparable to what is found in several earlier studies of our group by empirically fitting the shock locations with the time of observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE INTEGRAL SOURCE IGR J16328-4726: A HIGH-MASS X-RAY BINARY FROM THE BEPPOSAX ERA

We report on temporal and spectral analysis of the INTEGRAL fast transient candidate IGR J16328-4726 observed with BeppoSAX in 1998 and more recently with INTEGRAL. The MECS X-ray data show a frequent microactivity typical of the intermediate state of supergiant fast X-ray transients and a weak flare with a duration of {approx}4.6 ks. The X-ray emission in the 1.5-10 keV energy range is well described through the different time intervals by an absorbed power-law model. Comparing spectra from the lower emission level up to the peak of the flare, we note that while the power-law photon index was constant ({approx}2), the absorption column density varied by a factor of up to {approx}6-7, reaching a value of {approx}2 Multiplication-Sign 10{sup 23} cm{sup -2} at the peak of the flare. Analysis of the long-term INTEGRAL/IBIS light curve confirms and refines the proposed {approx}10.07 day period, and the derived ephemeris places the BeppoSAX observations away from periastron. Using the near- and the mid-IR available observations, we constructed a spectral infrared distribution for the counterpart of IGR J16328-4726, allowing us to identify its counterpart as a high-mass OB type star and to classify this source as a firm HMXB. Following the standard clumpy wind theory, we estimated the mass and the radius of the clump responsible for the flare. The obtained values of M {sub cl} {approx_equal} 4 Multiplication-Sign 10{sup 22}g and R{sub cl} {approx_equal} 4.4 Multiplication-Sign 10{sup 6} km are in agreement with expected values from theoretical predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Effects of dimerization on the photoelectron angular distribution parameters from chiral camphor enantiomers obtained with circularly polarized vacuum-ultraviolet radiation

As an intermediate state of matter between the free monomeric gas phase and the solid state, clusters may exhibit a specific electronic structure and photoionization dynamics that can be unraveled by different types of electron spectroscopies. From mass-selected ion yield scans measured for photoionization of (R)-camphor, the ionization potentials (IPs) of the monomer (8.66{+-}0.01 eV), and of the homochiral dimer ({<=}8.37{+-}0.01 eV) and trimer ({<=}8.30{+-}0.01 eV) were obtained. These spectra, combined with threshold photoelectron spectroscopy and velocity map ion imaging, allow us to show that the camphor monomer and dimer photoionization channels are decoupled, i.e., that the highest occupied molecular orbital (HOMO) of the dimer does not undergo a dissociative ionization process that would lead to a spurious contribution to the monomer ion channel. Therefore mass selection, as achieved in our imaging photoelectron-photoion coincidence experiments, leads to size selection of the nascent monomer or dimer species. Since both the monomer and dimer are chiral, their photoelectron angular distribution (PAD) not only involves the usual {beta} anisotropy parameter but also a chiral asymmetry parameter b{sub 1} that can generate a forward-backward asymmetry in the PAD. This has been investigated using circularly polarized light (CPL) to record the photoelectron circular dichroism (PECD) in the near-threshold vacuum-ultraviolet (VUV) photoionization region. Analysis of size-selected electron images recorded with left- and right-handed CPL shows that over the first 1.5 eV above the HOMO orbital ionization potentials (IPs), the {beta} parameter is not affected by the dimerization process, while the chiral b{sub 1} parameter shows clear differences between the monomer and the dimer, confirming that PECD is a subtle long-range probe of the molecular potential.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

X-ray Free Electron Laser Radiation Damage through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II

The oxygen-evolving complex (OEC) catalyzes water-splitting through a reaction mechanism that cycles the OEC through the “S-state” intermediates. Understanding structure/function relationsships of the S-states is crucial for elucidating the water-oxidation mechanism. Serial femtosecond X-ray crystallography has been used to obtain radiation damage-free structures. However, it remains to be established whether “diffraction-before-destruction” is actually accomplished or if significant changes are produced by the high-intensity X-ray pulses during the femtosecond scattering measurement. Here, we use ab initio molecular dynamics simulations to estimate the extent of structural changes induced on the femtosecond time scale. We found that the radiation damage is dependent on the bonding and charge of each atom in the OEC, in a manner that may provide lessons for XFEL studies of other metalloproteins. The maximum displacement of Mn and oxygen centers is 0.25 and 0.39 Å, respectively, during the 50 fs pulse, which is significantly smaller than the uncertainty given the 1.9 Å resolution of the current PSII crystal structures. However, these structural changes might be detectable when comparing isomorphous Fourier differences of electron density maps of the different S-states. Lastly, one conclusion is that pulses shorter than 15 fs should be used to avoid significant radiation damage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

The D{sub s1} and its D*K decays

Recently the Belle Collaboration has measured a new decay channel for the charmed strange meson D{sub s1}(2536){sup +{yields}}D{sup +{pi}-}K{sup +} together with an angular analysis of the D{sub s1}(2536){sup +{yields}}D*{sup +}K{sub S}{sup 0} decay. We study this reaction in a constituent quark model which has been able to reproduce the hadronic phenomenology and the baryon-baryon interaction. The reported branching fraction can be explained through a virtual D*{sup 0} and the properties of the D{sub s1}(2536){sup +} state are nicely reproduced. The influence of other intermediate states in the reaction D{sub s1}(2536){sup +{yields}}D{sup +{pi}-}K{sup +} has been analyzed giving negligible contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Broadband 2DES detection of vibrational coherence in the S x state of canthaxanthin

The nonadiabatic mechanism that mediates nonradiative decay of the bright S 2 state to the dark S 1 state of carotenoids involves population of a bridging intermediate state, S x , in several examples. The nature of S x remains to be determined definitively, but it has been recently suggested that S x corresponds to conformationally distorted molecules evolving along out-of-plane coordinates of the isoprenoid backbone near a low barrier between planar and distorted conformations on the S 2 potential surface. Here, the electronic and vibrational dynamics accompanying the formation of S x in toluene solutions of the ketocarotenoid canthaxanthin (CAN) are characterized with broadband two-dimensional electronic spectroscopy (2DES) with 7.8 fs excitation pulses and detection of the linear polarization components of the third-order nonlinear optical signal. A stimulated-emission cross peak in the 2DES spectrum accompanies the formation of S x in <20 fs following excitation of the main absorption band. S x is prepared instantaneously, however, with excitation of hot-band transitions associated with distorted conformations of CAN’s isoprenoid backbone in the low frequency onset of the main absorption band. Vibrational coherence oscillation maps and modulated anisotropy transients show that S x undergoes displacements from the Franck–Condon S 2 state along out-of-plane coordinates as it passes to the S 1 state. The results are consistent with the conclusion that CAN’s carbonyl-substituted β-ionone rings impart an intramolecular charge-transfer character that frictionally slows the passage from S x to S 1 compared to carotenoids lacking carbonyl substitution. Despite the longer lifetime, the S 1 state of CAN is formed with retention of vibrational coherence after passing through a conical intersection seam with the S x state.

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

The most powerful flaring activity from the NLSy1 PMN J0948+0022

Here, we report on multifrequency observations performed during 2012 December–2013 August of the first narrow-line Seyfert 1 galaxy detected in γ-rays, PMN J0948+0022 (z = 0.5846). A γ-ray flare was observed by the Large Area Telescope on board Fermi during 2012 December–2013 January, reaching a daily peak flux in the 0.1–100 GeV energy range of (155 ± 31) × 10 –8 ph cm –2 s –1 on 2013 January 1, corresponding to an apparent isotropic luminosity of ~1.5 × 10 48 erg s –1 . The γ-ray flaring period triggered Swift and Very Energetic Radiation Imaging Telescope Array System (VERITAS) observations in addition to radio and optical monitoring by Owens Valley Radio Observatory, Monitoring Of Jets in Active galactic nuclei with VLBA Experiments, and Catalina Real-time Transient Survey. A strong flare was observed in optical, UV, and X-rays on 2012 December 30, quasi-simultaneously to the γ-ray flare, reaching a record flux for this source from optical to γ-rays. VERITAS observations at very high energy (E > 100 GeV) during 2013 January 6–17 resulted in an upper limit of F >0.2 TeV < 4.0 × 10 –12 ph cm –2 s –1 . We compared the spectral energy distribution (SED) of the flaring state in 2013 January with that of an intermediate state observed in 2011. Here, the two SEDs, modelled as synchrotron emission and an external Compton scattering of seed photons from a dust torus, can be modelled by changing both the electron distribution parameters and the magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Study of the e + e - → K + K - reaction in the energy range from 2.6 to 8.0 GeV

The e + e - →K + K - cross section and charged-kaon electromagnetic form factor are measured in the e + e - center-of-mass energy range (E) from 2.6 to 8.0 GeV using the initial-state radiation technique with an undetected photon. The study is performed using 469 fb-1 of data collected with the BABAR detector at the PEP-II2 e + e - collider at center-of-mass energies near 10.6 GeV. The form factor is found to decrease with energy faster than 1/E 2 and approaches the asymptotic QCD prediction. Production of the K + K - final state through the J/ψ and ψ(2S) intermediate states is observed. The results for the kaon form factor are used together with data from other experiments to perform a model-independent determination of the relative phases between electromagnetic (single-photon) and strong amplitudes in J/ψ and ψ(2S)→K + K - decays. The values of the branching fractions measured in the reaction e + e - →K + K - are shifted relative to their true values due to interference between resonant and nonresonant amplitudes. The values of these shifts are determined to be about ±5% for the J/ψ meson and ±15% for the ψ(2S) meson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2014

The Most Powerful Flaring Activity from the NLSy1 PMN J0948+0022

We report on multifrequency observations performed during 2012 December-2013 August of the first narrow-line Seyfert 1 galaxy detected in gamma rays, PMN J0948+0022 (z equal to 0.5846). A gamma-ray flare was observed by the Large Area Telescope on board Fermi during 2012 December-2013 January, reaching a daily peak flux in the 0.1-100 GeV energy range of (155 plus or minus 31)×10(exp −8) ph cm (exp −2) s (exp −1) on 2013 January 1, corresponding to an apparent isotropic luminosity of approximately 1.5×10)exp 48) erg s(exp −1). The gamma-ray flaring period triggered Swift and VERITAS observations in addition to radio and optical monitoring by OVRO, MOJAVE, and CRTS. A strong flare was observed in optical, UV, and X- rays on 2012 December 30, quasi-simultaneously to the gamma-ray flare, reaching a record flux for this source from optical to gamma rays. VERITAS observations at very high energy (E greater than 100 GeV) during 2013 January 6-17 resulted in an upper limit of F(sub greater than 0.2 TeV) less than 4.0 × 10(exp −12) ph cm(exp −2) s(exp −1). We compared the spectral energy distribution (SED) of the flaring state in 2013 January with that of an intermediate state observed in 2011. The two SEDs, modelled as synchrotron emission and an external Compton scattering of seed photons from a dust torus, can be modelled by changing both the electron distribution parameters and the magnetic field.

powerful↗
DOE OSTI2025

Lattice QCD Calculation of the Subtraction Function in Forward Compton Amplitude

The subtraction function plays a pivotal role in calculations involving the forward Compton amplitude, which is crucial for predicting the Lamb shift in muonic atoms, as well as the proton-neutron mass difference. In this Letter, we present a lattice QCD calculation of the subtraction function using two domain wall fermion gauge ensembles near the physical pion mass. We utilize a recently proposed subtraction point, demonstrating its advantage in mitigating statistical and systematic uncertainties by eliminating the need for ground-state subtraction. Our results reveal significant contributions from N⁢π intermediate states to the subtraction function. Incorporating these contributions, we compute the proton, neutron, and nucleon isovector subtraction functions at photon momentum transfer Q 2 ϵ[0,2] GeV 2 . For the proton subtraction function, we compare our lattice results with chiral perturbation theory prediction at low Q 2 and with the results from the perturbative operator-product expansion at high Q 2 . Finally, using these subtraction functions as input, we determine their contribution to two-photon exchange effects in the Lamb shift and isovector nucleon electromagnetic self-energy.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1980

Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

Omidvar, K.↗
DOE OSTI2024

Observation of ψ(3686) → $$ {\varOmega}^{-}{K}^{+}{\overline{\Xi}}^0 $$ + c.c.

Abstract Using (27.12±0.14)×10 8 ψ(3686) events collected with the BESIII detector at BEPCII, the decay ofψ(3686)→$$ {\varOmega}^{-}{K}^{+}{\overline{\Xi}}^0 $$ Ω − K + Ξ ¯ 0 + c.c.is observed for the first time. The branching fraction of this decay is measured to be$$ {\mathcal{B}}_{\psi (3686)\to {\varOmega}^{-}{K}^{+}{\overline{\Xi}}^0+\textrm{c}.\textrm{c}.} $$ B ψ 3686 → Ω − K + Ξ ¯ 0 + c . c . = (2.78 ± 0.40 ± 0.18) × 10 −6 , where the first uncertainty is statistical and the second is systematic. Possible baryon excited states are searched for in this decay, but no evident intermediate state is observed with the current sample size.

Physics↗
DOE OSTI2018

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals

An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule interacts with the environment is decomposed into frozen, polarization, and charge transfer contributions, and the frozen term can be further separated into Pauli repulsion and electrostatics. These terms can then be added to their counterparts obtained from the ground state EDA to form a decomposition of the total interaction energy. The EDA scheme is applied to study a variety of systems, including some model systems to demonstrate the correct behavior of all the proposed energy components as well as more realistic systems such as hydrogen-bonding complexes (e.g., formamide-water, pyridine/pyrimidine-water) and halide (F - ,Cl - )-water clusters that involve charge-transfer-to-solvent excitations.

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

Real‐time crystallographic studies of the adenine riboswitch using an X‐ray free‐electron laser

Structures of the four reaction states of the adenine riboswitch aptamer domain, including a transient intermediate state were solved by serial femtosecond crystallography. The structures not only demonstrate the use of X‐ray free‐electron lasers for RNA crystallography but have also proven that transient states can be determined in real time by mix‐and‐inject crystallography. These results illustrate the structural basis for the ligand‐induced conformational changes associated with the molecular ‘switch’.

Stagno, Jason R.↗
DOE OSTI2022

Ultrafast branching in intersystem crossing dynamics revealed by coherent vibrational wavepacket motions in a bimetallic Pt($\mathrm{II}$) complex

Ultrafast excited-state processes of transition metal complexes (TMCs) are governed by complicated interplays between electronic and nuclear dynamics, which demand a detailed understanding to achieve optimal functionalities of photoactive TMC-based materials for many applications. Here, in this work, we investigated a cyclometalated platinum(II) dimer known to undergo a Pt-Pt bond contraction in metal-metal-to-ligand-charge-transfer (MMLCT) excited state using femtosecond broadband transient absorption (fs-BBTA) spectroscopy in combination with geometry optimization and normal mode calculations. Using sub-20 fs pump and broadband probe pulses in fs-BBTA spectroscopy, we are able to correlate coherent vibrational wavepacket (CVWP) evolution with stimulated emission (SE) dynamics of the 1 MMLCT state. The results demonstrated that the 145 cm -1 CVWP motions with the damping times of ~ 0.9 ps and ~ 2 ps originate from coherent Pt-Pt stretching vibrations in the singlet and triplet MMLCT states, respectively. On the basis of excited-state potential energy surface calculations in our previous work, we rationalized that the CVWP transfer from Franck-Condon (FC) state to the 3 MMLCT state was mediated by a triplet ligand-centered ( 3 LC) intermediate state through two step intersystem crossing (ISC) on a time scale shorter than a period of the Pt-Pt stretching wavepacket motions. Moreover, it was found that the CVWP motion with 110 cm-1 frequency decays with the damping time of ~ 0.2 ps, well matching the time constant of 0.253 ps corresponding to a redshift in the SE feature at early time. This observation indicates that the Pt-Pt bond contraction changes the stretching frequency from 110 to 145 cm -1 and stabilize the 1 MMLCT state relative to the 3 LC state with the ~ 0.2 ps time scale. Thus, the ultrafast ISC from the 1 MMLCT to the 3 LC states occurs before the Pt-Pt bond shortening. The findings herein provide insight into understanding the impact of Pt-Pt bond contraction on ultrafast branching of the 1 MMLCT population into the direct ( 1 MMLCT → 3 MMLCT) and indirect ISC pathways ( 1 MMLCT → 3 LC → 3 MMLCT) in the Pt(II) dimer. These results revealed intricate excited state electronic and nuclear motions that could steer the reaction pathways with levels of details that have not achieved before

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Multielectron coincidence study of the double Auger decay of 3d-ionized krypton

Multielectron coincidence data for triple ionization of krypton have been recorded above the 3d ionization threshold at two photon energies (140 and 150 eV). Three principal transition pathways have been observed, two involving double Auger transitions from Kr{sup +}, and one involving single Auger transitions from Kr{sup 2+} created by direct single-photon double ionization. The decay of the 3d{sup 9} {sup 2}D{sub 5/2,3/2} states in Kr{sup +} has been analyzed in some detail and is found to be strongly dominated by cascade processes where two electrons with well-defined energies are emitted. The decay paths leading to the 4s{sup 2}4p{sup 3} {sup 4}S, {sup 2}D, and {sup 2}P states of Kr{sup 3+} are analyzed and energies of seven intermediate states in Kr{sup 2+} are given. A preliminary investigation of the decay paths from Kr{sup +} 3d{sup 9}4p{sup 5}nl shake-up states has also been carried out.

74 ATOMIC AND MOLECULAR PHYSICS↗