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NASA NTRS1996

Uncertainty and Intelligence in Computational Stochastic Mechanics

Classical structural reliability assessment techniques are based on precise and crisp (sharp) definitions of failure and non-failure (survival) of a structure in meeting a set of strength, function and serviceability criteria. These definitions are provided in the form of performance functions and limit state equations. Thus, the criteria provide a dichotomous definition of what real physical situations represent, in the form of abrupt change from structural survival to failure. However, based on observing the failure and survival of real structures according to the serviceability and strength criteria, the transition from a survival state to a failure state and from serviceability criteria to strength criteria are continuous and gradual rather than crisp and abrupt. That is, an entire spectrum of damage or failure levels (grades) is observed during the transition to total collapse. In the process, serviceability criteria are gradually violated with monotonically increasing level of violation, and progressively lead into the strength criteria violation. Classical structural reliability methods correctly and adequately include the ambiguity sources of uncertainty (physical randomness, statistical and modeling uncertainty) by varying amounts. However, they are unable to adequately incorporate the presence of a damage spectrum, and do not consider in their mathematical framework any sources of uncertainty of the vagueness type. Vagueness can be attributed to sources of fuzziness, unclearness, indistinctiveness, sharplessness and grayness; whereas ambiguity can be attributed to nonspecificity, one-to-many relations, variety, generality, diversity and divergence. Using the nomenclature of structural reliability, vagueness and ambiguity can be accounted for in the form of realistic delineation of structural damage based on subjective judgment of engineers. For situations that require decisions under uncertainty with cost/benefit objectives, the risk of failure should depend on the underlying level of damage and the uncertainties associated with its definition. A mathematical model for structural reliability assessment that includes both ambiguity and vagueness types of uncertainty was suggested to result in the likelihood of failure over a damage spectrum. The resulting structural reliability estimates properly represent the continuous transition from serviceability to strength limit states over the ultimate time exposure of the structure. In this section, a structural reliability assessment method based on a fuzzy definition of failure is suggested to meet these practical needs. A failure definition can be developed to indicate the relationship between failure level and structural response. In this fuzzy model, a subjective index is introduced to represent all levels of damage (or failure). This index can be interpreted as either a measure of failure level or a measure of a degree of belief in the occurrence of some performance condition (e.g., failure). The index allows expressing the transition state between complete survival and complete failure for some structural response based on subjective evaluation and judgment.

Ayyub, Bilal M.↗

DOE OSTI2014

New insights on the nature of two-dimensional polarons in semiconducting polymers: Infrared absorption in poly(3-hexylthiophene)

Infrared absorption of positively charged polarons in conjugated polymer chains and π-stacked aggregates is investigated theoretically, employing a Holstein-based Hamiltonian which treats electronic coupling, electron-vibrational coupling, and disorder on equal footing. The spectra evaluated from the Hamiltonian expressed in a one- and two-particle basis set are essentially exact, insofar as the main, aromatic-quinoidal vibrational mode is treated fully nonadiabatically. Diagonal and off-diagonal (“paracrystalline”) disorder are resolved along the polymer axis (x) and the aggregate stacking axis (y). Disorder along the polymer axis selectively attenuates the x-polarized spectrum, which is dominated by the polaron peak P{sub 1}. Disorder along the stacking axis selectively attenuates the y-polarized spectrum, which is dominated by the lower-energy charge-transfer peak, DP{sub 1}. Calculated spectra are in excellent agreement with the measured induced-absorption and charge-modulation spectra, reproducing the peak positions and relative peak intensities within a line shape rich in vibronic structure. Our nonadiabatic approach predicts the existence of a weak, x-polarized peak P{sub 0}, slightly blueshifted from DP{sub 1}. The peak is intrinsic to single polymer chains and appears in a region of the spectrum where narrow infrared active vibrational modes have been observed in nonaggregated conjugated polymers. The polaron responsible for P{sub 0} is composed mainly of two-particle wave functions and cannot be accounted for in the more conventional adiabatic treatments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Origin of the 900 cm{sup −1} broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm{sup −1} broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusual feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole—acetic acid and pyridine—acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the monomers. Our calculations reproduce the broadness and the double-hump structure of the OH vibrational feature. Where the spectral broadness is primarily caused by the dimer stretch modes strongly modulating the frequency of the OH stretch mode, the double-hump structure results from a Fermi resonance between the out of the plane OH bend and the OH stretch modes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The emergent 1.1-1.7 μm spectrum of the exoplanet COROT-2B as measured using the Hubble space telescope

We have used Hubble/WFC3 and the G141 grism to measure the secondary eclipse of the transiting, very hot Jupiter CoRoT-2b in the 1.1-1.7 μm spectral region. We find an eclipse depth averaged over this band equal to 395{sub −45}{sup +69} parts per million, equivalent to a blackbody temperature of 1788 ± 18 K. We study and characterize several WFC3 instrumental effects, especially the 'hook' phenomenon described by Deming et al. We use data from several transiting exoplanet systems to find a quantitative relation between the amplitude of the hook and the exposure level of a given pixel. Although the uncertainties in this relation are too large to allow us to develop an empirical correction for our data, our study provides a useful guide for optimizing exposure levels in future WFC3 observations. We derive the planet's spectrum using a differential method. The planet-to-star contrast increases to longer wavelength within the WFC3 bandpass, but without water absorption or emission to a 3σ limit of 85 ppm. The slope of the WFC3 spectrum is significantly less than the slope of the best-fit blackbody. We compare all existing eclipse data for this planet to a blackbody spectrum, and to spectra from both solar abundance and carbon-rich (C/O = 1) models. A blackbody spectrum is an acceptable fit to the full data set. Extra continuous opacity due to clouds or haze, and flattened temperature profiles, are strong candidates to produce quasi-blackbody spectra, and to account for the amplitude of the optical eclipses. Our results show ambiguous evidence for a temperature inversion in this planet.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Twist, slip, and circular dichroism in bilayer graphene

Stacking atomically thin two-dimensional materials with a rotational misalignment between their layers produces a van der Waals bilayer in which all mirror symmetries can be broken. A fundamental experimental signature of a twisted multilayer is circular dichroism (CD): the conversion of a linearly polarized incident optical field to an elliptically polarized field in transmission. This work investigates the relations between CD, the twist angle, and interlayer slip. In experiments where bilayers are formed by contacting one layer with another, the relative rotation angle between the symmetry axes of each sheet are controlled, but the lateral shifts between the layers are not. Accounting for the lateral shift between the layers expands the configuration space of twisted bilayer structures. Here we demonstrate how the symmetry constraints in this expanded configuration space are expressed in the CD spectrum of twisted bilayer graphene as a function of the rotation angle and interlayer slip.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1975

Saturation spectrum of the parametric decay instability in the presence of an external magnetic field

The effects of an external magnetic field on the saturation spectrum of parametric decay instabilities is examined by means of a modification of the Kuo and Fejer (1972) analysis. The main effect of the magnetic field is shown to be a decrease of the wavenumber with increasing angle between the wave vector and the magnetic field, particularly when the pump frequency is near the second harmonic of the cyclotron frequency. The spread of the phase velocities as measured in the direction of the magnetic field is significantly greater in the saturation spectrum when the pump frequency is near the second harmonic of the cyclotron frequency, facilitating the acceleration of tail electrons to energies of a few electron volts. It is suggested that this effect accounts for the greatly enhanced airglow observed (Haslett and Megill, 1974) under these conditions.

Chen, H. C.↗

NASA NTRS1985

Surface Structures of Hawaiian Lavas

Surface and internal lava structures can be valid indicators of lava viscosity and rheology, provided that care is taken to identify and eliminate structures which are strain-rate-dependent. Here, a spectrum of types among Hawaiian basaltic flows is found ranging from pahoehoe to a'a, that are interpreted as marking a progression in lava viscosity and a change in rheology. The most fluid type in this spectrum is normal pahoehoe that has a smooth but commonly wrinkled or folded (ropy) surface. The next type, distinctly more viscous and probably non-Newtonian in rheology, is spiny pahoehoe which is characterized by a spinose surface and an absence of ropy structures. Preliminary studies on the long lavas of Mauna Loa indicated, perhaps surprisingly, that there is no clear-cut correlation of lava length with type in this spectrum of lavas, indicating that viscosity/yield strength of the basaltic lavas per se are not the primary controls determining flow length. Flowage of the lava through lava tubes, while it may help to account for the long flow distance of some lavas, is not a generally applicable explanation for long flow length.

Rowland, S. K.↗

NASA NTRS1986

Analysis and interpretation of the shocklike electrostatic noise observed during the AMPTE solar wind lithium releases

During the AMPTE (Active Magnetospheric Particle Tracer Explorers) solar wind lithium release on September 11, and again on September 20, 1984, an intense burst of electrostatic noise was observed near the upstream edge of the ion cloud. Comparisons with measurements by the IMP-6 and ISEE-1 spacecraft show that the spectrum and overall features of this noise are very similar to electrostatic noise observed at the Earth's bow shock. A stability analysis using realistic parameters shows that the electrostatic noise can be accounted for by an ion beam-plasma instability caused by the solar wind proton beam streaming through the nearly stationary lithium cloud. The growth rate of this instability is largest when the ion density and solar wind proton density are similar, which explains why the noise only occurs near the outer edge of the ion cloud. The similarity to the noise in the Earth's bow shock suggest that a shock may exist in the solar wind plasma flow upstream of the ion cloud. If the noise is associated with a shock, then it must be an electrostatic shock, since the ion cyclotron radii are too small for the existence of a MHD shock. Since the electrostatic instability occurs at phase velocities near the lithium thermal velocity, the electrostatic turbulence may play a role in heating the lithium ions and transferring momentum from the solar wind to the ion cloud.

Gurnett, D. A.↗

NASA NTRS1987

On the acceleration of charged particles at relativistic shock fronts

The diffusive acceleration of highly relativistic particles at a shock is reconsidered. Using the same physical assumptions as Blandford and Ostriker (1978), but dropping the restriction to nonrelativistic shock velocities, the authors find approximate solutions of the particle kinetic equation by generalizing the diffusion approximation to higher order terms in the anisotropy of the particle distribution. The general solution of the transport equation on either side of the shock is constructed, which involves the solution of an eigenvalue problem. By matching the two solutions at the shock, the spectral index of the resulting power law is found by taking into account a sufficiently large number of eigenfunctions. Low-order truncation corresponds to the standard diffusion approximation and to a somewhat more general method described by Peacock (1981). In addition to the energy spectrum, the method yields the angular distribution of the particles and its spatial dependence.

Kirk, J. G.↗

NASA NTRS1989

The cosmic-ray antiproton spectrum from dark matter annihilation and its astrophysical implications - A new look

The spectrum of antiprotons from dark matter annihilation are calculated using the Lund Monte Carlo program, and simple analytic expressions for the spectrum and low-energy antiproton/proton ratio are derived. Comparing the results with recent upper limits on low energy antiprotons, it is concluded that the reported 4-13 GeV antiproton flux cannot be accounted for by dark matter annihilation. The new upper limits do not provide useful constraints on dark matter particles. They restrict the annihilation rate and imply that annihilation gamma ray and e(+) fluxes would be far below the fluxes produced by cosmic-ray collisions. It may be possible to look for a dark matter halo annihilation signal at antiprotons energies below 0.5 GeV, where the flux from cosmic-ray collisions is expected to be negligible.

Stecker, F. W.↗

NASA NTRS1992

Compton backscattered annihilation line emission: A new diagnostic of accreting compact sources

It is shown that Compton scattering of 511 keV electron-positron annihilation radiation produces a line like feature at approx. 170 keV from backscattered photons. Assuming a simple model of an accretion disk around a compact source, the spectrum is explored of the spectrum of Compton scattered annihilation line emission for a range of conditions. It is further shown that such Compton baskscattering of annihilation line emission from the inner edge of an accretion disk could account for the previously unidentified 170 keV line emission and high energy continuum observed from a variable, compact source, or sources, of annihilation radiation near the Galactic Center. Identification of the observed 170 keV line as an annihilation line reflection feature provides strong new evidence that the source of the emission is an accreting compact object. Further study of these features in existing spectra and in forthcoming GRO observation of these and other sources can provide unique new diagnostics of the innermost regions of accretion disks around compact objects.

Lingenfelter, Richard E.↗

NASA NTRS1999

Coherent Pump-Probe Interactions and Terahertz Intersubband Gain in Semiconductor Quantum Wells

In recent years there has been considerable interest in intersubband-transition-based infrared semiconductor quantum well (QW) lasers because of their potential applications. In the mid-infrared range, both electrically-injected quantum cascade lasers [1] and optically-pumped multiple QW lasers [2] have been experimentally realized. In these studies, optical gain is due to population inversion between the lasing subbands. It was also proposed that stimulated Raman scattering in QW systems can produce net infrared optical gain [3j. In such a nonlinear optical scheme, the appearance of optical gain that may lead to intersubband Raman lasers does not rely on the population inversion. Since, in tile resonant Raman process (Raman gain is the largest in this case), the pump field induces population redistribution among subbands in the QW s ystem, it seems that a realistic estimate of the optical gain has to include this effect. Perturbative calculations used in the previous work [3] may overestimate the Raman gain. In this paper we present a nonperturbative calculation of terahertz gain of optically-pumped semiconductor step quantum wells. Limiting optical transitions within the conduction band of QW, we solve the pump-field-induced nonequilibrium distribution function for each subband of the QW system from a set of coupled rate equations. Both intrasubband and intersubband relaxation processes in the quantum well system are included. Taking into account the coherent interactions between pump and THz (signal) waves, we we derive the susceptibility of the QW system for the THz field. For a GaAs/AlGaAs step QW, we calculate the Thz gain spectrum for different pump frequencies and intensities. Under moderately strong pumping (approximately 0.3 MW/sq cm), a significant THz gain (approximately 300/m) is predicted. It is also shown that the coherent wave interactions (resonant stimulated Raman processes) contribute significantly to the THz gain.

Liu, Ansheng↗

DOE OSTI2016

New constraints on modelling the random magnetic field of the MW

We extend the description of the isotropic and anisotropic random component of the small-scale magnetic field within the existing magnetic field model of the Milky Way from Jansson and Farrar, by including random realizations of the small-scale component. Using a magnetic-field power spectrum with Gaussian random fields, the NE2001 model for the thermal electrons and the Galactic cosmic-ray electron distribution from the current GALPROP model we derive full-sky maps for the total and polarized synchrotron intensity as well as the Faraday rotation-measure distribution. While previous work assumed that small-scale fluctuations average out along the line-of-sight or which only computed ensemble averages of random fields, we show that these fluctuations need to be carefully taken into account. Comparing with observational data we obtain not only good agreement with 408 MHz total and WMAP7 22 GHz polarized intensity emission maps, but also an improved agreement with Galactic foreground rotation-measure maps and power spectra, whose amplitude and shape strongly depend on the parameters of the random field. We demonstrate that a correlation length of 0≈22 pc (05 pc being a 5σ lower limit) is needed to match the slope of the observed power spectrum of Galactic foreground rotation-measure maps. Using multiple realizations allows us also to infer errors on individual observables. We find that previously-used amplitudes for random and anisotropic random magnetic field components need to be rescaled by factors of ≈0.3 and 0.6 to account for the new small-scale contributions. Our model predicts a rotation measure of −2.8±7.1 rad/m{sup 2} and 04.4±11. rad/m{sup 2} for the north and south Galactic poles respectively, in good agreement with observations. Applying our model to deflections of ultra-high-energy cosmic rays we infer a mean deflection of ≈3.5±1.1 degree for 60 EeV protons arriving from CenA.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

TH-C-17A-08: Monte Carlo Based Design of Efficient Scintillating Fiber Dosimeters

Purpose: To accurately predict Cherenkov radiation generation in scintillating fiber dosimeters. Quantifying Cherenkov radiation provides a method for optimizing fiber dimensions, orientation, optical filters, and photodiode spectral sensitivity to achieve efficient real time imaging dosimeter designs. Methods: We develop in-house Monte Carlo simulation software to model polymer scintillation fibers' fluorescence and Cherenkov emission in megavoltage clinical beams. The model computes emissions using generation probabilities, wavelength sampling, fiber photon capture, and fiber transport efficiency and incorporates the fiber's index of refraction, optical attenuation in the Cherenkov and visible spectrum and fiber dimensions. Detector component selection based on parameters such as silicon photomultiplier efficiency and optical coupling filters separates Cherenkov radiation from the dose-proportional scintillating emissions. The computation uses spectral and geometrical separation of Cherenkov radiation, however other filtering techniques can expand the model. Results: We compute Cherenkov generation per electron and fiber capture and transmission of those photons toward the detector with incident electron beam angle dependence. The model accounts for beam obliquity and nonperpendicular electron fiber impingement, which increases Cherenkov emission and trapping. The rotational angle around square fibers shows trapping efficiency variation from the normally incident minimum to a maximum at 45 degrees rotation. For rotation in the plane formed by the fiber axis and its surface normal, trapping efficiency increases with angle from the normal. The Cherenkov spectrum follows the theoretical curve from 300nm to 800nm, the wavelength range of interest defined by silicon photomultiplier and photodiode spectral efficiency. Conclusion: We are able to compute Cherenkov generation in realistic real time scintillating fiber dosimeter geometries. Design parameters incorporate fiber dimensions, orientations, several types of detector spectral response, optical coupling filters and light transport. We can vary these parameters to design and optimize high efficiency real time dosimeters capable of enhancing external beam patient safety and treatment accuracy. This research was supported in part by a GAANN Fellowship from the Department of Education.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

What next-generation 21 cm power spectrum measurements can teach us about the epoch of reionization

A number of experiments are currently working toward a measurement of the 21 cm signal from the epoch of reionization (EoR). Whether or not these experiments deliver a detection of cosmological emission, their limited sensitivity will prevent them from providing detailed information about the astrophysics of reionization. In this work, we consider what types of measurements will be enabled by the next generation of larger 21 cm EoR telescopes. To calculate the type of constraints that will be possible with such arrays, we use simple models for the instrument, foreground emission, and the reionization history. We focus primarily on an instrument modeled after the ∼0.1 km{sup 2} collecting area Hydrogen Epoch of Reionization Array concept design and parameterize the uncertainties with regard to foreground emission by considering different limits to the recently described 'wedge' footprint in k space. Uncertainties in the reionization history are accounted for using a series of simulations that vary the ionizing efficiency and minimum virial temperature of the galaxies responsible for reionization, as well as the mean free path of ionizing photons through the intergalactic medium. Given various combinations of models, we consider the significance of the possible power spectrum detections, the ability to trace the power spectrum evolution versus redshift, the detectability of salient power spectrum features, and the achievable level of quantitative constraints on astrophysical parameters. Ultimately, we find that 0.1 km{sup 2} of collecting area is enough to ensure a very high significance (≳ 30σ) detection of the reionization power spectrum in even the most pessimistic scenarios. This sensitivity should allow for meaningful constraints on the reionization history and astrophysical parameters, especially if foreground subtraction techniques can be improved and successfully implemented.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Fundamental Phenomena and Applications of Swift Heavy Ion Irradiations

This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHIs) find applications in many different fields, with examples presented in ion-track nanotechnology, radiation hardness analysis of functional materials, and laboratory tests of cosmic radiation. The basics of the SHI-solid interaction are described with special attention to processes in the electronic subsystem. The broad spectrum of damage phenomena is exemplified for various materials and material classes, along with a description of typical characterization techniques. This review also presents state-of-the-art modeling efforts that try to account for the complexity of the coupled processes of the electronic and atomic subsystems. Lastly, a brief discussion at the end of this review on SHI phenomena induced by fission fragments in nuclear materials will highlight the relevance of energetic ion irradiation in nuclear technology applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Time-Resolved X-ray Emission Spectroscopy and Synthetic High-Spin Model Complexes Resolve Ambiguities in Excited-State Assignments of Transition-Metal Chromophores: A Case Study of Fe-Amido Complexes

To fully harness the potential of abundant metal coordination complex photosensitizers, a detailed understanding of the molecular properties that dictate and control the electronic excited-state population dynamics initiated by light absorption is critical. In the absence of detectable luminescence, optical transient absorption (TA) spectroscopy is the most widely employed method for interpreting electron redistribution in such excited states, particularly for those with a charge-transfer character. The assignment of excited-state TA spectral features often relies on spectroelectrochemical measurements, where the transient absorption spectrum generated by a metal-to-ligand charge-transfer (MLCT) electronic excited state, for instance, can be approximated using steady-state spectra generated by electrochemical ligand reduction and metal oxidation and accounting for the loss of absorptions by the electronic ground state. However, the reliability of this approach can be clouded when multiple electronic configurations have similar optical signatures. Using a case study of Fe(II) complexes supported by benzannulated diarylamido ligands, we highlight an example of such an ambiguity and show how time-resolved X-ray emission spectroscopy (XES) measurements can reliably assign excited states from the perspective of the metal, particularly in conjunction with accurate synthetic models of ligand-field electronic excited states, leading to a reinterpretation of the long-lived excited state as a ligand-field metal-centered quintet state. Furthermore, a detailed analysis of the XES data on the long-lived excited state is presented, along with a discussion of the ultrafast dynamics following the photoexcitation of low-spin Fe(II)-N amido complexes using a high-spin ground-state analogue as a spectral model for the 5 T 2 excited state.

14 SOLAR ENERGY↗

DOE OSTI2015

Development of general X-ray scattering model

X-ray scattering is a complex process made difficult to describe due to the effects of a complex energy spectrum interacting with a wide range of material types in complex geometry. The scattering is further complicated by the volume of material illuminated and the experimental configuration of the data acquisition. The importance of accounting for the key physics in scattering modeling is critical to the viability of the model. For example, scattering in the detector and the speed of the detector, as measured by the absorbed dose needed to produce a signal, are important in capturing undercut effects. Another example is the noise properties of the detectors are dependent on photon energy. We report on a semi-empirical treatment of x-ray scattering that includes a full energy treatment for a wide range of material types. We also include complex geometry effects that the part shape introduces. The treatment is based on experimental measurements using an energy dispersive germanium detector over energies from treatment is showing good results with experimental measurements of the scattering component agreeing with the model results to the 10% level over the range of x-ray energies and materials typical in industrial applications. Computation times for this model are in the 20 keV to 320 keV. Detector stripping routines for detector artifacts were developed. The computation time is in the range of a few minutes on a typical PC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗