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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Proton-impact excitation of lithium using a time-dependent close-coupling method

A time-dependent close-coupling method, formulated within the framework of a rotational function expansion in two-dimensional cylindrical coordinates, is used to investigate excitation processes in proton-lithium collisions. As a first check, the calculated Li(1s{sup 2}2s){yields}Li(1s{sup 2}2p) excitation cross sections are compared and shown to be in reasonable agreement with the previous Cartesian lattice time-dependent Schroedinger equation results for collision energies at 5, 10, and 15 keV. As a result, additional calculations are carried out to determine the cross sections not only for the Li(1s{sup 2}2s){yields}Li(1s{sup 2}2p) transitions, but also for the Li(1s{sup 2}3l) transitions for a wider range of proton-impact energies from 2 to 50 keV. Reasonable agreement is found when further comparison of the dominant Li(1s{sup 2}2p) excitation cross sections is made with data obtained from crossed-beams experiments and other close-coupling methods. With the present extensive and large-scale calculations, the convergence for the reported results is also addressed, especially for the less-dominant Li(1s{sup 2}3l) transitions, with respect to the box sizes, number of coupled channels, and propagation time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Link between optical spectra, crystal-field parameters, and local environments of Eu{sup 3+} ions in Eu{sub 2}O{sub 3}-doped sodium disilicate glass

Rare-earth-doped glasses are key materials for optical technology due to the luminescent properties of 4f{sup n} ions. The crystal-field model describes the effect of local environment on transitions between 4f electrons. We present a detailed modeling study of the optical spectra of sodium disilicate glass, 33Na{sub 2}O{center_dot}67SiO{sub 2}, doped with 0.2% and 1.0 mol%Eu{sub 2}O{sub 3}. This study uses very large molecular dynamics models with up to 100 Eu{sup 3+} ions, the superposition model for covalent and overlap effects on crystal-field parameters, and realistic values for homogeneous linewidth broadening. The simulated spectra are in reasonable agreement with experiment. The trends in {sup 7} F{sub J} energy levels across different Eu{sup 3+} ion sites have been examined and a very detailed analysis is presented that looks at how features of the spectra are related to features of the local environment of Eu{sup 3+} ions. Increasing the crystal-field strength S{sub total} causes the {sup 7} F{sub 0} energy level to decrease and causes the splitting of {sup 7} F{sub J} manifolds to increase, and this is due to increasing mixing of 4f wave functions. To a reasonable approximation the crystal-field strength components S{sub k} depend on angular positions of ligands independently of distances to ligands. The former are seen to be more significant in determining S{sub k}, which are closely related to the rotationally invariant bond-orientational order parameters Q{sub k}. The values of S{sub 2} are approximately linear in Q{sub 2}, and the values of Q{sub 2} are higher for fivefold than sixfold coordinated rare-earth ions. These results can be of importance for efforts to enhance the local environment of rare-earth ions in oxide glasses for optical applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic and magnetic properties of T i 4 O 7 predicted by self-interaction-corrected density functional theory

Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti 4 O 7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti 4 O 7 together with rutile TiO 2 and Ti 2 O 3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic (AF) ground state in the low temperature (LT) phase, and we explain energy difference with a competing AF state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t 2g orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. Furthermore, the electronic properties of all these phases can be reasonably well described by applying ASIC with a "standard" value for transition metal oxides of the empirical parameter alpha of 0.5 representing the magnitude of the applied self-interaction correction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

The few reported members of the antiperovskite structure class $Ae_3Pn_APn_B$ of alkaline earth $(Ae = Ca$,Sr,Ba) pnictides $(Pn = N$,P,As,Sb,Bi) compounds are all based on the $B$-site anion $Pn_B$ = N . All fit can be categorized as narrow gap semiconductors, making them of interest for several reasons. Because chemical reasoning suggests that more members of this class may be stable, we provide here a density functional theory (DFT) based survey of this entire class of 3 x 5 x 5 compounds. We determine first the relative energetic stability of the distribution of pairs of $Pn$ ions in the $A$ and $B$ sites of the structure, finding that the $B$ site always favors the small pnictogen anion. The trends of the calculated energy gaps with $Ae$ cation and $Pn$ anions are determined, and we study effects of spin-orbit coupling as well as two types of gap corrections to the conventional DFT electronic spectrum. Because there have been suggestions that this class harbors topological insulating phases, we have given this possibility attention and found that energy gap corrections indicate the cubic structures will provide at most a few topological insulators. Structural instability is addressed by calculating phonon dispersion curves for a few compounds, with one outcome being that distorted structures should be investigated further for thermoelectric and topological character. Examples of the interplay between spin-orbit coupling and strain on the topological nature are provided. Finally, a case study of $Ca_3BiP$ including the effect of strain illustrates how a topological semimetal can be transformed into topological insulator and Dirac semimetal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Phase stability and interlayer interaction of blue phosphorene

In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. Here, we find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. Finally, it is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Target and beam-target spin asymmetries in exclusive π + and π - electroproduction with 1.6- to 5.7-GeV electrons

Beam-target double-spin asymmetries and target single-spin asymmetries in exclusive pi(+) and quasiexclusive pi(-) electroproduction were obtained from scattering of 1.6- to 5.7-GeV longitudinally polarized electrons from longitudinally polarized protons (for pi(+)) and deuterons (for pi(-)) using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Lab. The kinematic range covered is 1.1 < W < 2.6 GeV and 0.05 < Q(2) < 5 GeV2, with good angular coverage in the forward hemisphere. The asymmetry results were divided into approximately 40 000 kinematic bins for pi(+) from free protons and 15 000 bins for pi(-) production from bound nucleons in the deuteron. The present results are found to be in reasonable agreement with fits to previous world data for W < 1.7 GeV and Q(2) < 0.5 GeV2, with discrepancies increasing at higher values of Q(2), especially for W > 1.5 GeV. Very large target-spin asymmetries are observed for W > 1.6 GeV. When combined with cross-section measurements, the present results can provide powerful constraints on nucleon resonance amplitudes at moderate and large values of Q(2), for resonances with masses as high as 2.3 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Beam-target double-spin asymmetry in quasielastic electron scattering off the deuteron with CLAS

The deuteron plays a pivotal role in nuclear and hadronic physics, as both the simplest bound multinucleon system and as an effective neutron target. Quasielastic electron scattering on the deuteron is a benchmark reaction to test our understanding of deuteron structure and the properties and interactions of the two nucleons bound in the deuteron. The experimental data presented here can be used to test state-of-the-art models of the deuteron and the two-nucleon interaction in the final state after two-body breakup of the deuteron. Focusing on polarization degrees of freedom, we gain information on spin-momentum correlations in the deuteron ground state (due to the D-state admixture) and on the limits of the impulse approximation (IA) picture as it applies to measurements of spin-dependent observables like spin structure functions for bound nucleons. Information on this reaction can also be used to reduce systematic uncertainties on the determination of neutron form factors or deuteron polarization through quasielastic polarized electron scattering. Furthermore, we measured the beam-target double-spin asymmetry (A || ) for quasielastic electron scattering off the deuteron at several beam energies (1.6–1.7, 2.5, 4.2, and 5.6–5.8GeV), using the CEBAF Large Acceptance Spectrometer (CLAS) at the Thomas Jefferson National Accelerator Facility. The deuterons were polarized along (or opposite to) the beam direction. The double-spin asymmetries were measured as a function of photon virtuality Q 2 (0.13–3.17(GeV/c) 2 ), missing momentum (p m =0.0–0.5GeV/c), and the angle between the (inferred) spectator neutron and the momentum transfer direction (θ nq ). We compare our results with a recent model that includes final-state interactions (FSI) using a complete parametrization of nucleon-nucleon scattering, as well as a simplified model using the plane wave impulse approximation (PWIA). We find overall good agreement with both the PWIA and FSI expectations at low to medium missing momenta (p m ≤0.25GeV/c), including the change of the asymmetry due to the contribution of the deuteron D state at higher momenta. At the highest missing momenta, our data clearly agree better with the calculations including FSI. Final-state interactions seem to play a lesser role for polarization observables in deuteron two-body electrodisintegration than for absolute cross sections. Our data, while limited in statistical power, indicate that PWIA models work reasonably well to understand the asymmetries at lower missing momenta. In turn, this information can be used to extract the product of beam and target polarization (P b P t ) from quasielastic electron-deuteron scattering, which is useful for measurements of spin observables in electron-neutron inelastic scattering. But, at the highest missing (neutron) momenta, FSI effects become important and must be accounted for.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Intruder configurations of excited states in the neutron-rich isotopes P 33 and P 34

Here, excited states in the neutron-rich isotopes P 33 and P 34 were populated by the O 18 + O 18 fusion-evaporation reaction at E lab = 24 MeV. The Gammasphere array was used along with the Microball particle detector array to detect γ transitions in coincidence with the charged particles emitted from the compound nucleus S 36 . The use of Microball enabled the selection of the proton emission channel. It also helped in determining the exact position and energy of the emitted proton; this was later employed in kinematic Doppler corrections. 16 new transitions and 13 new states were observed in P 33 and 21 γ rays and 20 energy levels were observed in P 34 for the first time. The nearly 4 π geometry of Gammasphere allowed the measurement of γ -ray angular distributions leading to spin assignments for many states. The experimental observations for both isotopes were interpreted with the help of shell-model calculations using the (0+1) ℏ ω PSDPF interaction. The calculations accounted for both the 0p-0h and 1p-1h states reasonably well and indicated that 2p-2h excitations might dominate the higher-spin configurations in both P 33 and P 34 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

CMB lensing and Ly⁢ α forest cross bispectrum from DESI’s first-year quasar sample

The squeezed cross-bispectrum B κ,Ly α between the gravitational lensing in the cosmic microwave background and the 1D Ly α forest power spectrum can constrain bias parameters and break degeneracies between σ8 and other cosmological parameters. We detect B κ,Ly ⁢α with 4.8⁢σ significance at an effective redshift z eff =2.4 using Planck PR3 lensing map and over 280,000 quasar spectra from the Dark Energy Spectroscopic Instrument’s first-year data. We test our measurement against metal contamination and foregrounds such as Galactic extinction and clusters of galaxies by deprojecting the thermal Sunyaev-Zeldovich effect. Finally, we compare our results to a tree-level perturbation theory calculation and find reasonable agreement between the model and measurement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Properties of jets measured from tracks in proton-proton collisions at center-of-mass energy √s=7 TeV with the ATLAS detector

Jets are identified and their properties studied in center-of-mass energy √s=7 TeV proton-proton collisions at the Large Hadron Collider using charged particles measured by the ATLAS inner detector. Events are selected using a minimum bias trigger, allowing jets at very low transverse momentum to be observed and their characteristics in the transition to high-momentum fully perturbative jets to be studied. Jets are reconstructed using the anti-k t algorithm applied to charged particles with two radius parameter choices, 0.4 and 0.6. An inclusive charged jet transverse momentum cross section measurement from 4 GeV to 100 GeV is shown for four ranges in rapidity extending to 1.9 and corrected to charged particle-level truth jets. The transverse momenta and longitudinal momentum fractions of charged particles within jets are measured, along with the charged particle multiplicity and the particle density as a function of radial distance from the jet axis. Comparison of the data with the theoretical models implemented in existing tunings of Monte Carlo event generators indicates reasonable overall agreement between data and Monte Carlo. These comparisons are sensitive to Monte Carlo parton showering, hadronization, and soft physics models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Turbulence generation by shock interaction with a highly nonuniform medium

An initially planar shock wave propagating into a medium of nonuniform density will be perturbed, leading to the generation of postshock velocity perturbations. Using numerical simulations we study this phenomenon in the case of highly nonuniform density (order-unity normalized variance, $\sigma_\rho/\bar{\rho}\sim1$) and strong shocks (shock Mach numbers $\bar{M}_s\gtrsim10$). This leads to a highly disrupted shock and a turbulent postshock flow. We simulate this interaction for a range of shock drives and initial density configurations meant to mimic those which might be presently achieved in experiments. Theoretical considerations lead to scaling relations, which are found to reasonably predict the postshock turbulence properties. The turbulent velocity dispersion and turbulent Mach number are found to depend on the preshock density dispersion and shock speed in a manner consistent with the linear Richtymer-Meshkov instability prediction. We also show a dependence of the turbulence generation on the scale of density perturbations. The postshock pressure and density, which can be substantially reduced relative to the unperturbed case, are found to be reasonably predicted by a simplified analysis that treats the extended shock transition region as a single normal shock.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (~150 K), leading to a metastable liquid state with remarkable physical properties. Here we have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ~11.6 Å, with primarily slit-like pores) from temperature T = 280 K in its stable liquid state down to T = 230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time (${{\tau}}$) when compared to previous findings indicate that it is the width of the slit pores-not their curvature-that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q (Q ≤ 0.9 Å -1) . At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I (Q,t).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Probing the High Momentum Component of the Deuteron at High Q{sup 2}

The {sup 2}H(e,e{sup '}p)n cross section at a momentum transfer of 3.5 (GeV/c){sup 2} was measured over a kinematical range that made it possible to study this reaction for a set of fixed missing momenta as a function of the neutron recoil angle {theta}{sub nq} and to extract missing momentum distributions for fixed values of {theta}{sub nq} up to 0.55 GeV/c. In the region of 35 deg. {<=}{theta}{sub nq}{<=}45 deg. recent calculations, which predict that final-state interactions are small, agree reasonably well with the experimental data. Therefore, these experimental reduced cross sections provide direct access to the high momentum component of the deuteron momentum distribution in exclusive deuteron electrodisintegration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Implementation of a self-consistent slab model of bilayer structure in the SasView suite

Slab models are simple and useful structural descriptions which have long been used to describe lyotropic lamellar phases, such as lipid bilayers. Typically, slab models assume a midline symmetry and break a bilayer structure into three pieces, a central solvent-free core and two symmetric outer layers composed of the soluble portion of the amphiphile and associated solvent. This breakdown matches reasonably well to the distribution of neutron scattering length density and therefore is a convenient and common approach for the treatment of small-angle scattering data. Here, an implementation of this model within the SasView software suite is reported. The implementation is intended to provide physical consistency through the area per amphiphile molecule and number of solvent molecules included within the solvent-exposed outer layer. The proper use of this model requires knowledge of (or good estimates for) the amphiphile and solvent molecule volume and atomic composition, ultimately providing a self-consistent data treatment with only two free parameters: the lateral area per amphiphile molecule and the number of solvent molecules included in the outer region per amphiphile molecule. Here, the use of this code is demonstrated in the fitting of standard lipid bilayer data sets, obtaining structural parameters consistent with prior literature and illustrating the typical and ideal cases of fitting for neutron scattering data obtained using single or multiple contrast conditions. While demonstrated here for lipid bilayers, this model is intended for general application to block copolymers, surfactants, and other lyotropic lamellar phase structures for which a slab model is able to reasonably estimate the neutron scattering length density/electron-density profile of inner and outer layers of the lamellae.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining

Whereas the vast majority of the more than 85 000 crystal structures of macromolecules currently deposited in the Protein Data Bank are of high quality, some suffer from a variety of imperfections. Although this fact has been pointed out in the past, it is still worth periodic updates so that the metadata obtained by global analysis of the available crystal structures, as well as the utilization of the individual structures for tasks such as drug design, should be based on only the most reliable data. Here, selected abnormal deposited structures have been analysed based on the Bayesian reasoning that the correctness of a model must be judged against both the primary evidence as well as prior knowledge. These structures, as well as information gained from the corresponding publications (if available), have emphasized some of the most prevalent types of common problems. The errors are often perfect illustrations of the nature of human cognition, which is frequently influenced by preconceptions that may lead to fanciful results in the absence of proper validation. Common errors can be traced to negligence and a lack of rigorous verification of the models against electron density, creation of non-parsimonious models, generation of improbable numbers, application of incorrect symmetry, illogical presentation of the results, or violation of the rules of chemistry and physics. Paying more attention to such problems, not only in the final validation stages but during the structure-determination process as well, is necessary not only in order to maintain the highest possible quality of the structural repositories and databases but most of all to provide a solid basis for subsequent studies, including large-scale data-mining projects. For many scientists PDB deposition is a rather infrequent event, so the need for proper training and supervision is emphasized, as well as the need for constant alertness of reason and critical judgment as absolutely necessary safeguarding measures against such problems. Ways of identifying more problematic structures are suggested so that their users may be properly alerted to their possible shortcomings.

model validation↗
DOE OSTI2015

A novel digital pulse processing architecture for nuclear instrumentation

The field of nuclear instrumentation covers a wide range of applications, including counting, spectrometry, pulse shape discrimination and multi-channel coincidence. These applications are the topic of many researches, new algorithms and implementations are constantly proposed thanks to advances in digital signal processing. However, these improvements are not yet implemented in instrumentation devices. This is especially true for neutron-gamma discrimination applications which traditionally use charge comparison method while literature proposes other algorithms based on frequency domain or wavelet theory which show better performances. Another example is pileups which are generally rejected while pileup correction algorithms also exist. These processes are traditionally performed offline due to two issues. The first is the Poissonian characteristic of the signal, composed of random arrival pulses which requires to current architectures to work in data flow. The second is the real-time requirement, which implies losing pulses when the pulse rate is too high. Despite the possibility of treating the pulses independently from each other, current architectures paralyze the acquisition of the signal during the processing of a pulse. This loss is called dead-time. These two issues have led current architectures to use dedicated solutions based on re-configurable components like Field Programmable Gate Arrays (FPGAs) to overcome the need of performance necessary to deal with dead-time. However, dedicated hardware algorithm implementations on re-configurable technologies are complex and time-consuming. For all these reasons, a programmable Digital pulse Processing (DPP) architecture in a high level language such as Cor C++ which can reduce dead-time would be worthwhile for nuclear instrumentation. This would reduce prototyping and test duration by reducing the level of hardware expertise to implement new algorithms. However, today's programmable solutions do not meet the need of performance to operate online and not allow scaling with the increase in the number of measurement channel. That is why an innovative DPP architecture is proposed in this paper. This architecture is able to overcome dead-time while being programmable and is flexible with the number of measurement channel. Proposed architecture is based on an innovative execution model for pulse processing applications which can be summarized as follow. The signal is not composed of pulses only, consequently, pulses processing does not have to operate on the entire signal. Therefore, the first step of our proposal is pulse extraction by the use of dedicated components named pulse extractors. The triggering step can be achieved after the analog-to-digital conversion without any signal shaping or filtering stages. Pileup detection and accurate pulse time stamping are done at this stage. Any application downstream this step can work on adaptive variable-sized array of samples simplifying pulse processing methods. Then, once the data flow is broken, it is possible to distribute pulses on Functional Units (FUs) which perform processing. As the date of each pulse is known, they can be processed individually out-of-order to provide the results. To manage the pulses distribution, a scheduler and an interconnection network are used. pulses are distributed on the first FU which is not busy without congesting the interconnection network. For this reason, the process duration does not result anymore in dead-time if there are enough FUs. FUs are designed to be standalone and to comprises at least a programmable general purpose processor (ARM, Microblaze) allowing the implementation of complex algorithms without any modification of the hardware. An acquisition chain is composed of a succession of algorithms which lead to organize our FUs as a software macro-pipeline, A simple approach consists in assigning one algorithm per FU. Consequently, the global latency becomes the worst latency of algorithms execution on FU. Moreover, as algorithms are executed locally - i.e. on a FU - this approach limits shared memory requirement. To handle multichannel, we propose FUs sharing, this approach maximize the chance to find a non-busy FU to process an incoming pulse. This is possible since each channel receive random event independently, the pulse extractors associated to them do not necessarily need to access simultaneously to all Computing resources at the same time to distribute their pulses. The major contribution of this paper is the proposition of an execution model and its associated hardware programmable architecture for digital pulse processing that can handle multiple acquisition channels while maintaining the scalability thanks to the use of shared resources. This execution model and associated architecture are validated by simulation of a cycle accurate architecture SystemC model. Proposed architecture shows promising results in terms of scalability while maintaining zero dead-time. This work also permit the sizing of hardware resources requirement required for a predefined set of applications. Future work will focus on the interconnection network and a scheduling policy that can exploit the variable-length of pulses. Then, the hardware implementation of this architecture will be performed and tested for a representative set of application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗