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At least 811 records · Page 45

Properties of isoscalar giant multipole resonances in medium-heavy closed-shell nuclei: A semimicroscopic description

The semimicroscopic particle-hole dispersive optical model (PHDOM) is implemented to describe main properties of Isoscalar Giant Multipole Resonances (up to L=3) in medium-heavy closed-shell nuclei. Here, the main properties are characterized by the strength distribution, transition density, partial and total probabilities of direct one-nucleon decay. Calculation results obtained for the 208 Pb nucleus are compared with available experimental data.

190 ≤ A ≤ 219↗

Progress report on analytic and numerical studies of x-ray-induced impulse

In a variety of high-energy-density (HED) systems, x-rays of a given energy are used to generate shockwaves, bulk motion, and impulse in materials. As radiation energy is deposited within the material, the material is heated. The number of photons of a certain wavelength absorbed is determined by the spectral intensity of the radiation and the material’s opacity evaluated at that wavelength. This heating results in a pressure increase dictated by the material’s equation of state. Depending on the intensity of the absorbed radiation, it may also cause the material to change phase into a liquid, gas, or plasma. The increased pressure drives the heated surface layer to blow off, imparting impulse and sending a compressive wave into the bulk of the material. Additionally, the compression wave interacts with the solid boundary of the material, resulting in a tensile wave that may cause the material to spall. The impulse generated by the deposition of x-ray energy within the sample can be modeled using purely analytical methods, e.g. the Bethe, Bade, Averell, and Yost (BBAY) model. However, the blow-off process is rather complicated, and proper modeling efforts must account for material ejected by spallation, vaporization, jetting, and plasma ablation. For this reason, analytical models have an unclosed term describing the final energy of the blown-off material Ef(z). Prior modeling efforts have arbitrarily fixed this at some value or modeled it using a limiting set of thermodynamic assumptions. The work we are currently performing uses validated simulations using sophisticated photon transport, equation of state, and strength models/data to provide a fit for Ef(z) that is useful for predictive calculation of impulse. We will apply our methodology and show results for different materials and x-ray sources. This work is particularly useful for the design of experiments studying x-ray impulse generation. The present report is outlined as follows. Section 1.2 describes a series of HED experiments investigating x-ray-generated impulse in materials. Section 1.3 describes the computational approach we employ in this study, and presents validation results against the aforementioned experiments. Section 1.4 introduces analytical models for impulse generation, as well as our method for utilizing impulse from simulations to close the models. We discuss the concept of impulse-spectrum sensitivity, it’s application to uncertainty quantification, and derive a very useful analytical expression for it in 1.5. We then summarize recent progress in this project and discuss future work in section 1.6.

36 MATERIALS SCIENCE↗

Mutations of Omicron Variant at the Interface of the Receptor Domain Motif and Human Angiotensin-Converting Enzyme-2

The most recent Omicron variant of SARS-CoV-2 has caused global concern and anxiety. The only thing certain about this strain, with a large number of mutations in the spike protein, is that it spreads quickly, seems to evade immune defense, and mitigates the benefits of existing vaccines. Based on the ultra-large-scale ab initio computational modeling of the receptor binding motif (RBM) and the human angiotensin-converting enzyme-2 (ACE2) interface, we provide the details of the effect of Omicron mutations at the fundamental atomic scale level. In-depth analysis anchored in the novel concept of amino acid-amino acid bond pair units (AABPU) indicates that mutations in the Omicron variant are connected with (i) significant changes in the shape and structure of AABPU components, together with (ii) significant increase in the positive partial charge, which facilitates the interaction with ACE2. We have identified changes in bonding due to mutations in the RBM. The calculated bond order, based on AABPU, reveals that the Omicron mutations increase the binding strength of RBM to ACE2. Our findings correlate with and are instrumental to explain the current observations and can contribute to the prediction of next potential new variant of concern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Planetary gamma-ray spectroscopy

The measured intensities of certain gamma rays of specific energies escaping from a planetary surface can be used to determine the abundances of a number of elements. The fluxes of the more intense gamma-ray lines emitted from 32 elements were calculated using current nuclear data and existing models for the source processes. The source strengths for neutron-capture reactions were modified from those previously used. The fluxes emitted form a surface of average lunar composition are reported for 292 gamma-ray lines. These theoretical fluxes were used elsewhere to convert the data from the Apollo gamma-ray spectrometers to elemental abundances and can be used with measurements from future missions to map the concentrations of a number of elements over a planet's surface. Detection sensitivities for these elements are examined and applications of gamma-ray spectroscopy for future orbiters to Mars and other solar-system objects are discussed.

Reedy, R. C.↗

Electron impact excitation of highly charged sodium-like ions

Optical transition probabilities and electron collision strengths for Ca X, Fe XVI, Zn XX, Kr XXVI and Mo XXXII are calculated for transitions between n equal to 3 and n equal to 4 levels. The calculations neglect relativistic effects on the radial functions. A semi-empirical approach provides wave functions of the excited states; a distorted wave function without exchange is employed to obtain the excitation cross sections. The density dependence of the relative intensities of certain emission lines in the sodium isoelectronic sequence is also discussed.

Blaha, M.↗

Effect of thermal cycling on ZrO2-Y2O3 thermal barrier coatings

A study was made of the comparative life of plasma sprayed ZrO2-Y2O3 thermal barrier coatings on NiCrAlY bond coats on Rene 41 in short (4 min) and long (57 min) thermal cycles to 1040 C in a 0.3 Mach flame. Short cycles greatly reduced the life of the ceramic coating in terms of time at temperature as compared to longer cycles. Appearance of the failed coating indicated compressive failure. Failure occurred at the bond coat-ceramic coat junction. At heating rates greater than 550 kw/sq m, the calculated coating detachment stress was in the range of literature values of coating adhesive/cohesive strength. Methods are discussed for decreasing the effect of high heating rate by avoiding compressive stress.

Mcdonald, G.↗

Predicting the Strengths of Angle-Plied Laminates

Simplified convenient procedure has been developed that can be used to determine elastic and strength properties of angle-plied laminates. Method is suitable for use with pocket calculator. Consists of simple equations and graphs of ply combinations from most frequently used composites. Procedure makes use of well-known transformation equations, ply stress influence coefficients, and ply uniaxial composites including interply and intraply hybrids.

Chamis, C. C.↗

Relativistic thermal plasmas - Effects of magnetic fields

Processes and equilibria in finite, relativistic, thermal plasmas are investigated, taking into account electron-positron creation and annihilation, photon production by internal processes, and photon production by a magnetic field. Inclusion of the latter extends previous work on such plasmas. The basic relations for thermal, Comptonized synchrotron emission are analyzed, including emission and absorption without Comptonization, Comptonized thermal synchrotron emission, and the Comptonized synchrotron and bremsstrahlung luminosities. Pair equilibria are calculated, including approximations and dimensionless parameters, the pair balance equation, maximum temperatures and field strengths, and individual models and cooling curves.

Araki, S.↗

Evaluation of turbulence induced noise in coherent anti-Stokes Raman scattering

The effect of turbulence in a transonic wind tunnel on coherent anti-Stokes Raman scattering is considered. The driving pump and Stokes waves are taken to be coaxially propagating Gaussian beam waves which are focused on the Raman active medium through the turbulent boundary layer of the flow tube. The random index of refraction variations in the layer are modeled as phase perturbations of the driving waves which cause a reduction of the mean on-axis field and an increase in the mean diameter of the beams. Effective Gaussian beam parameters are developed and the radiated anti-Stokes power calculated as a function of the phase screen parameters. A significant reduction in signal strength occurs for realistic estimates of the phase screen parameter appropriate to a confined transonic flow. A method for estimating the signal degradation which could be applied to other experimental situations is presented.

Elliott, R. A.↗

Improved calculations for the C III 1907,1909 and Si III 1883,1892 electron density sensitive emission-line ratios, and a comparison with IUE observations

Atomic data are used in conjunction with the statistical equilibrium code of Dufton (1977) to calculate relative C III and Si III level populations, and hence emission-line strengths for a range of electron temperatures and densities. It is assumed that photoexcitation and deexcitaton rates are negligible in comparison with the corresponding collisional rates, that ionization to and recombination from other ionic levels are slow compared with bound-bound rates, and that all transitions are optically thin. The observed values of R1 and R2 for several planetary nebulae and a symbiotic star, measured from high-resolution spectra obtained with the IUE satellite, lead to electron densities that are compatible, and are also in good agreement with those deduced from line ratios in other species.

Keenan, F. P.↗

Research on Spectroscopy, Opacity, and Atmospheres

A web site has been set up to make the calculations accessible; (i.e., cfakus.harvard.edu) This data can also be accessed by FTP. It has all of the atomic and diatomic molecular data, tables of distribution function opacities, grids of model atmospheres, colors, fluxes, etc, programs that are ready for distribution, and most of recent papers developed during this grant. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed. The atomic programs that had been running on a Cray at the San Diego Supercomputer Center can now run on the Vaxes and Alpha. The work started with Ni and Co because there were new laboratory analyses that included isotopic and hyperfine splitting. Those calculations are described in the appended abstract for the 6th Atomic Spectroscopy and oscillator Strengths meeting in Victoria last summer. A surprising finding is that quadrupole transitions have been grossly in error because mixing with higher levels has not been included. All levels up through n=9 for Fe I and II, the spectra for which the most information is available, are now included. After Fe I and Fe II, all other spectra are "easy". ATLAS12, the opacity sampling program for computing models with arbitrary abundances, has been put on the web server. A new distribution function opacity program for workstations that replaces the one used on the Cray at the San Diego Supercomputer Center has been written. Each set of abundances would take 100 Cray hours costing $100,000.

Kurucz, Robert L.↗

Multilayer Pressure Vessel Materials Testing and Analysis

To provide NASA a comprehensive suite of materials strength, fracture toughness and crack growth rate test results for use in remaining life calculations for aging multilayer pressure vessels, Southwest Research Institute (R) (SwRI) was contracted in two phases to obtain relevant material property data from a representative vessel. This report describes Phase 1 of this effort which includes a preliminary material property assessment as well as a fractographic, fracture mechanics and fatigue crack growth analyses of an induced flaw in the outer shell of a representative multilayer vessel that was subjected to cyclic pressure test. SwRI performed this Phase 1 effort under contract to the Digital Wave Corporation in support of their contract to Jacobs ATOM for the NASA Ames Research Center.

Cardinal, Joseph W.↗

Propynal, an Interstellar Molecule with an Exceptionally Strong C ≡ C Infrared Band – Laboratory Infrared Data and Applications

Isomers with the formula C3H2O have intrigued and puzzled astronomers and astrochemists for many years, with propynal and cyclopropenone, but not propadienone, known to be interstellar. However, there is a severe lack of laboratory spectra of the solid phases of these compounds with which to investigate their interstellar chemistry. Here we present the first infrared spectra of amorphous and crystalline forms of propynal, HCC—C(O)H, at multiple temperatures. Band positions are tabulated and band strengths are derived in terms of absorption coefficients and integrated intensities. Optical constants are calculated for amorphous propynal, refractive indices are measured, and densities are estimated. Three laboratory astrochemistry applications are described, including a new spectral identification in an earlier paper. It is shown that propynal's C≡C infrared absorbance is about 30 000 per cent stronger than the corresponding feature in acetylene. This band's intensity and spectral position make it an attractive candidate for astronomical searches involving interstellar ices.

astrochemistry – ISM: molecules↗

Propynal, an Interstellar Molecule with an Exceptionally Strong C≡C Infrared Band - Laboratory Infrared Data and Applications

Isomers with the formula C3H2O have intrigued and puzzled astronomers and astrochemists for many years, with propynal and cyclopropenone, but not propadienone, known to be interstellar. However, there is a severe lack of laboratory spectra of the solid phases of these compounds with which to investigate their interstellar chemistry. Here we present the first infrared spectra of amorphous and crystalline forms of propynal, HCC-C(O)H, at multiple temperatures. Band positions are tabulated and band strengths are derived in terms of absorption coefficients and integrated intensities. Optical constants are calculated for amorphous propynal, refractive indices are measured, and densities are estimated. Three laboratory astrochemistry applications are described, including a new spectral identification in an earlier paper. It is shown that propynal's C≡C infrared absorbance is about 30,000% stronger than the corresponding feature in acetylene. This band's intensity and spectral position make it an attractive candidate for astronomical searches involving interstellar ices.

astrochemistry – ISM: molecules↗

Propynal, an Interstellar Molecule with an Exceptionally Strong C≡C Infrared Band - Laboratory Infrared Data and Applications

Isomers with the formulaC3H2Ohave intrigued and puzzled astronomers and astrochemists for many years, with propynal and cyclopropenone, but not propadienone, known to be interstellar. However, there is a severe lack of laboratory spectra of the solid phases of these compounds with which to investigate their interstellar chemistry. Here we present the first infrared spectra of amorphous and crystalline forms of propynal, HCC C(O)H, at multiple temperatures. Band positions are tabulated and band strengths are derived in terms of absorption coefficients and integrated intensities. Optical constants are calculated for amorphous propynal, refractive indices aremeasured, and densities are estimated. Three laboratory astrochemistry applications are described, including a new spectral identification in an earlier paper. It is shown that propynal’s C C infrared absorbance is about 30 000 per cent stronger than the corresponding feature in acetylene. This band’s intensity and spectral position make it an attractive candidate for astronomical searches involving interstellar ices.

astrochemistry – ISM: molecules↗

Structural analysis and sizing of stiffened, metal matrix composite panels for hypersonic vehicles

The present method for strength and stability analyses of stiffened, fiber-reinforced composite panels to be used in hypersonic vehicle structures is of great generality, and can be linked with planar finite-element analysis (FEA). Nonlinear temperature and load-dependent material data for each laminate are used to 'build-up' the stiffened panel's membrane, bending, and membrane-bending coupling stiffness terms, as well as thermal coefficients. The resulting, FEA-solved thermomechanical forces and moments are used to calculate strain at any location in the panel; this allows an effective ply-by-ply orthotropic strength analysis to be conducted, together with orthotropic instability checks for each laminated segment of the cross-section.

Collier, Craig S.↗

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Method for calculating effects of a propfan on aircraft aerodynamics at subsonic speeds

A subsonic-flow panel code has been modified to handle the effects of a propeller wake. The effects of the propeller were modelled by a system of ring vortices of constant strength. Principles based on the blade element theory and the momentum theory were used to evaluate the swirl velocity and the pressure increase, across the propeller. Theoretical calculations are compared to experimental results at a Mach number of 0.50. The discrepancies between the theory and the experimental results are analysed. Suggestions for improvements to enhance the accuracy of the theoretical prediction are indicated.

Chandrasekaran, B.↗