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At least 829 records · Page 46

Improving experimental phases for strong reflections prior to density modification

A genetic algorithm has been developed to optimize the phases of the strongest reflections in SIR/SAD data. This is shown to facilitate density modification and model building in several test cases. Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005 ▶), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. A computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Lessons Learned in Employing Data Analytics to Predict Oxidation Kinetics and Spallation Behavior of High-Temperature NiCr-Based Alloys

Machine learning (ML) can offer many advantages in predicting material properties over traditional materials development methods based solely on limited experimental investigations or physical-based simulations with the capability to reduce development cost, risk, and time. However, so far, limited efforts have been made to predict alloy oxidation kinetics and spallation behavior via ML due to the lack of consistently measured and sufficient experimental data and the inherent complexity in oxidation behavior of multicomponent high-temperature alloys. A previous study reported the ability of ML to predict oxidation kinetics of NiCr-based alloys as a function of alloy composition and operating conditions. Here, the performance of a ML model in predicting rate constants and spallation probability was evaluated in light of the roles of the data distribution of the experimental dataset (data analytics), the alloy composition, the exposure environment and the chosen oxidation approach to extracting kinetic values from the measured mass changes (but using either a simple parabolic law or a statistical cyclic oxidation model). Potential strategies to improve the predictions and enhance the extrapolative capability of the previously trained model will be discussed.

36 MATERIALS SCIENCE↗

Unified, Geometric Framework for Nonequilibrium Protocol Optimization

Controlling thermodynamic cycles to minimize the dissipated heat is a long-standing goal in thermodynamics, and more recently, a central challenge in stochastic thermodynamics for nanoscale systems. Here, we introduce a theoretical and computational framework for optimizing nonequilibrium control protocols that can transform a system between two distributions in a minimally dissipative fashion. These protocols optimally transport a system along paths through the space of probability distributions that minimize the dissipative cost of a transformation. Furthermore, we show that the thermodynamic metric—determined via a linear response approach—can be directly derived from the same objective function that is optimized in the optimal transport problem, thus providing a unified perspective on thermodynamic geometries. As a result, we investigate this unified geometric framework in two model systems and observe that our procedure for optimizing control protocols is robust beyond linear response.

36 MATERIALS SCIENCE↗

Fine structure of strength functions for beta decays of atomic nuclei

The β transition strength function S{sub β}(E) is the nuclear excitation energy distribution of moduli squared of the β-decay-type matrix elements. The function S{sub β}(E) determines the characteristics of β decay, the spectra of accompanying radiation, and the probabilities of delayed processes following the β decay. Until recently, tools widely used for experimental investigation of the S{sub β}(E) structure have been total absorption gamma spectrometers and total absorption gamma-ray spectroscopy (TAGS) which could not provide high energy resolution. Development of experimental techniques allows nuclear spectroscopy methods with high energy resolution to be used for studying the fine structure of S{sub β}(E). A thorough investigation of this kind has been carried out for a number of nuclei produced at the YASNAPP-2 facility in Dubna. In this review, studies involving works on measuring the fine structure of S{sub β}(E) in spherical and deformed nuclei are analyzed. Modern nuclear spectroscopy methods made it possible to identify the splitting of peaks from nuclear deformation in S{sub β}(E) for Gamow-Teller (GT) transitions. The resonance nature of S{sub β}(E) for first-forbidden (FF) transitions in both spherical and deformed nuclei is experimentally proven. It is shown that for some nuclear excitation energies, FF transitions can be comparable in intensity with GT transitions. Criteria for verifying the completeness of nuclear decay schemes are considered. The S{sub β}(E) functions obtained by TAGS and by the high-resolution spectroscopy are compared.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluating and Constraining Ice Cloud Parameterizations in CAM5 using Aircraft Measurements from the SPARTICUS Campaign

This study uses aircraft measurements of relative humidity and ice crystal size distribution collected in synoptic cirrus during the SPARTICUS (Small PARTicles In CirrUS) field campaign to evaluate and constrain ice cloud parameterizations in the Community Atmosphere Model version 5. The probability density function (PDF) of ice crystal number concentration (Ni) derived from high frequency (1 Hz) measurements features a strong dependence on ambient temperature. As temperature decreases from -35°C to -62°C, the peak in the PDF shifts from 10-20 L-1 to 200-1000 L-1, while the ice crystal number concentration shows a factor of 6-7 increase. Model simulations are performed with two different insitu ice nucleation schemes. One of the schemes can reproduce a clear increase of Ni with decreasing temperature, by using either an observation based ice nuclei spectrum or a classical theory based spectrum with a relatively low (5%-10%) maximum freezing ratio for dust aerosols. The simulation with the other scheme, which assumes a high maximum freezing ratio (100%), shows much weaker temperature dependence of Ni. Simulations are also performed to test empirical parameters related to water vapor deposition and the auto-conversion of ice crystals to snow. Results show that a value between 0.05 and 0.1 for the water vapor deposition coefficient and 250 um for the critical ice crystal size can produce good agreements between model simulation and the SPARTICUS measurements in terms of ice crystal number concentration and effective radius. The climate impact of perturbing these parameters is also discussed.

AIRCRAFT↗

Develop and Connect TRISO Failure Analysis and Uncertainty Quantification to Fission Product Release Calculation Capability

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. Stress-based failure probability has been developed and analyzed to assess the integrity of tri-structural isotropic (TRISO) fuel particles during fuel life cycles. While simple, stress-based approaches to failure probability leveraging the Weibull statistical distribution entails a number of drawbacks when stress concentration occurs near crack tips, including finite element mesh size dependency. In this report, we use an interaction integral approach to the computation of stress intensity factors in functionally graded materials (FGM) for axisymmetric models. The inner pyrolytic carbon (IPyC) cracking induced silicon carbide (SiC) failure is one of the dominated failure modes in TRISO failure analysis. In this study, we consider a crack in the IPyC layer perpendicular to the SiC layer. The interface between these two TRISO layers is considered to be porous, which we simulate considering a transition of mechanical properties over the porous length. These aspects are considered in the computation of stress intensity factor (SIF) from a fracture mechanics approach and compared with the known stress-based failure probability approach.

42 ENGINEERING↗

Statistical properties of backscattered semiconductor laser radiation with different degrees of coherence

This paper compares the statistical properties of the backscatter intensity in a single-mode optical fibre for semiconductor lasers with a high and a low degree of coherence. We demonstrate that, when short probe pulses are used, shorter than the coherence times of the lasers, the statistical properties of the backscatter intensity obtained with the two lasers are identical, and the intensity distribution over an ensemble of independent fibre sections has an exponential form for both. With increasing probe pulse duration, the backscatter intensity distribution obtained with the shorter coherence time laser approaches a Gaussian one, whereas the distribution function obtained with the high-coherence laser remains nearly exponential. Reflectograms of a coherent reflectometer that relies on the detection of backscattered radiation have the highest contrast for an exponential backscatter intensity distribution over an ensemble of independent fibre sections. The reflectometer then probably has the highest sensitivity to external influences. This leads us to conclude that, when short probe pulses are used, which ensure high spatial resolution (10 m and better), one can use a laser with a short coherence time, equal to the pulse duration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A COMPREHENSIVE STUDY OF GAMMA-RAY BURST OPTICAL EMISSION. III. BRIGHTNESS DISTRIBUTIONS AND LUMINOSITY FUNCTIONS OF OPTICAL AFTERGLOWS

We continue our systematic statistical study on optical afterglow data of gamma-ray bursts (GRBs). We present the apparent magnitude distributions of early optical afterglows at different epochs (t = 10{sup 2} s, 10{sup 3} s, and 1 hr) for the optical light curves of a sample of 93 GRBs (the global sample) and for sub-samples with an afterglow onset bump or a shallow decay segment. For the onset sample and shallow decay sample we also present the brightness distribution at the peak time t{sub p} and break time t{sub b}, respectively. All the distributions can be fit with Gaussian functions. We further perform Monte Carlo simulations to infer the luminosity function of GRB optical emission at the rest-frame time 10{sup 3} s, t{sub p}, and t{sub b}. Our results show that a single power-law luminosity function is adequate to model the data with indices -1.40 {+-} 0.10, -1.06 {+-} 0.16, and -1.54 {+-} 0.22. Based on the derived rest-frame 10{sup 3} s luminosity function, we generate the intrinsic distribution of the R-band apparent magnitude M{sub R} at the observed time 10{sup 3} s post-trigger, which peaks at M{sub R} = 22.5 mag. The fraction of GRBs whose R-band magnitude is fainter than 22 mag and 25 mag and at the observer time 10{sup 3} s are {approx}63% and {approx}25%, respectively. The detection probabilities of the optical afterglows with ground-based robotic telescopes and the UV-Optical Telescope on board Swift are roughly consistent with that inferred from this intrinsic M{sub R} distribution, indicating that the variations of the dark GRB fraction among the samples with different telescopes may be due to the observational selection effect, although the existence of an intrinsically dark GRB population cannot be ruled out.

79 ASTRONOMY AND ASTROPHYSICS↗

Galaxy Evolution in the Radio Band: The Role of Star-forming Galaxies and Active Galactic Nuclei

We investigate the astrophysics of radio-emitting star-forming galaxies and active galactic nuclei (AGNs) and elucidate their statistical properties in the radio band, including luminosity functions, redshift distributions, and number counts at sub-mJy flux levels, which will be crucially probed by next-generation radio continuum surveys. Specifically, we exploit the model-independent approach by Mancuso et al. to compute the star formation rate functions, the AGN duty cycles, and the conditional probability of a star-forming galaxy to host an AGN with given bolometric luminosity. Coupling these ingredients with the radio emission properties associated with star formation and nuclear activity, we compute relevant statistics at different radio frequencies and disentangle the relative contribution of star-forming galaxies and AGNs in different radio luminosity, radio flux, and redshift ranges. Finally, we highlight that radio-emitting star-forming galaxies and AGNs are expected to host supermassive black holes accreting with different Eddington ratio distributions and to occupy different loci in the galaxy main-sequence diagrams. These specific predictions are consistent with current data sets but need to be tested with larger statistics via future radio data with multiband coverage on wide areas, as will become routinely achievable with the advent of the Square Kilometre Array and its precursors.

79 ASTRONOMY AND ASTROPHYSICS↗

Two-state theory of binned photon statistics for a large class of waiting time distributions and its application to quantum dot blinking

A theoretical method is proposed for the calculation of the photon counting probability distribution during a bin time. Two-state fluorescence and steady excitation are assumed. A key feature is a kinetic scheme that allows for an extensive class of stochastic waiting time distribution functions, including power laws, expanded as a sum of weighted decaying exponentials. The solution is analytic in certain conditions, and an exact and simple expression is found for the integral contribution of “bright” and “dark” states. As an application for power law kinetics, theoretical results are compared with experimental intensity histograms from a number of blinking CdSe/ZnS quantum dots. The histograms are consistent with distributions of intensity states around a “bright” and a “dark” maximum. A gap of states is also revealed in the more-or-less flat inter-peak region. The slope and to some extent the flatness of the inter-peak feature are found to be sensitive to the power-law exponents. Possible models consistent with these findings are discussed, such as the combination of multiple charging and fluctuating non-radiative channels or the multiple recombination center model. A fitting of the latter to experiment provides constraints on the interaction parameter between the recombination centers. Further extensions and applications of the photon counting theory are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DENSITY ESTIMATION FOR PROJECTED EXOPLANET QUANTITIES

Exoplanet searches using radial velocity (RV) and microlensing (ML) produce samples of 'projected' mass and orbital radius, respectively. We present a new method for estimating the probability density distribution (density) of the unprojected quantity from such samples. For a sample of n data values, the method involves solving n simultaneous linear equations to determine the weights of delta functions for the raw, unsmoothed density of the unprojected quantity that cause the associated cumulative distribution function (CDF) of the projected quantity to exactly reproduce the empirical CDF of the sample at the locations of the n data values. We smooth the raw density using nonparametric kernel density estimation with a normal kernel of bandwidth {sigma}. We calibrate the dependence of {sigma} on n by Monte Carlo experiments performed on samples drawn from a theoretical density, in which the integrated square error is minimized. We scale this calibration to the ranges of real RV samples using the Normal Reference Rule. The resolution and amplitude accuracy of the estimated density improve with n. For typical RV and ML samples, we expect the fractional noise at the PDF peak to be approximately 80 n{sup -log2}. For illustrations, we apply the new method to 67 RV values given a similar treatment by Jorissen et al. in 2001, and to the 308 RV values listed at exoplanets.org on 2010 October 20. In addition to analyzing observational results, our methods can be used to develop measurement requirements-particularly on the minimum sample size n-for future programs, such as the microlensing survey of Earth-like exoplanets recommended by the Astro 2010 committee.

79 ASTRONOMY AND ASTROPHYSICS↗

Characterizing wind gusts in complex terrain

Abstract. Wind gusts are a key driver of aerodynamic loading, especially for tall structures such a bridges and wind turbines. However, gust characteristics in complex terrain are not well understood and common approximations used to describe wind gust behavior may not be appropriate at heights relevant to wind turbines and other structures. Data collected in the Perdigão experiment are analyzed herein to provide a foundation for improved wind gust characterization and process-level understanding of flow intermittency in complex terrain. High-resolution observations from sonic anemometers and vertically pointing Doppler lidars are used to conduct a detailed study of gust characteristics with a specific focus on the parent distributions of nine gust parameters (that describe velocity, time, and length scales), their joint distributions, height variation, and coherence in the vertical and horizontal planes. Best-fit distributional forms for varying gust properties show good agreement with those from previous experiments in moderately complex terrain but generate nonconservative estimates of the gust properties that are of key importance to structural loading. Probability distributions of gust magnitude derived from vertically pointing Doppler lidars exhibit good agreement with estimates from sonic anemometers despite differences arising from volumetric averaging and the terrain complexity. Wind speed coherence functions during gusty periods (which are important to structural wind loading) are similar to less complex sites for small vertical displacements (10 to 40 m), but do not exhibit an exponential form for larger horizontal displacements (800 to 1500 m).

Letson, Frederick (ORCID:0000000192750359)↗

On the Ill-Posed Nature of Inverse Problems: An Exactly Solvable Paradigm Inverse Neutron Diffusion Problem Illustrating the Solution's Non-Computability - Paper 48

In general, a physical system and/or the result of an indirect experimental measurement are modeled mathematically in terms of: (a) A system of linear and/or nonlinear equations that relate the system's independent variables and parameters to the system's state (i.e., dependent) variables; (b) Probability distributions, moments thereof, inequality and/or equality constraints that define the range of variations of the system's parameters; (c) One or several quantities, customarily referred to as system responses (or objective functions, or indices of performance), which are computed using the mathematical model. The 'direct problem' solves the 'parameter-to-output' mapping that describes the 'cause-to-effect' relationship in the respective physical process. In practice, the model parameters and/or responses are experimentally measured quantities and are therefore subject to uncertainties. Many measurement problems are 'inverse' to the direct problem in that they seek to determine the properties of the medium (i.e., various cross sections), or the properties of the source, and/or the size of the medium on its boundaries from measurements of quantities that depend on the neutron flux (or from direct measurements of the neutron flux). In general, two problems are called inverses of one another if the formulation of each involves all or part of the solution of the other. Some authors further group such inverse problems into 'invasive', when the interior flux is accessible for measurements as opposed to 'non-invasive', in which only fluxes on the boundary of (or exterior to) the medium can be measured. Examples of inverse radiative transfer problems have been reviewed by McCormick, while examples of inverse source problems for neutron transport have been provided by Sanchez and McCormick. More recently, Bledsoe et al., have presented two methods (the Levenberg-Marquard, and 'differential evolution method') for addressing numerically inverse transport problems. However, although these works (as well as other works cited therein) mentioned the detrimental effects of 'small perturbations in the input data', none of the works published thus far on inverse problems for particle transport or diffusion actually showed explicitly the effects that uncertainties in the measured responses (e.g., detector measurements) would actually have on the 'inverse' deduction (from such measurements) of the underlying medium's properties, sources, etc. This work highlights explicitly the nature of the difficulties encountered in so-called 'inverse problems' by presenting a paradigm inverse neutron diffusion problem admitting an exact solution, in which the 'inverse problem' is to determine the medium's diffusion coefficient from flux measurements. It will be shown explicitly (analytically) that this is not possible to achieve in a unique manner, even in the absence of measurement uncertainties, unless additional error-free information is provided about the quantity to be determined (in this case, the medium's diffusion coefficient). It if further shown that, even if this additional error-free information about the diffusion coefficient to be determined is available, the unavoidable experimental measurements errors, albeit it vanishingly small, in the measured flux render the 'exact solution' useless for computational purposes, since the exact solution turns out to be a divergent series. As discussed in this paper's ENDNOTES section, the paradigm problem presented in this work also underscores the need for 'regularization', which is a qualifier indicating that the inverse problem is to be solved in some approximate manner. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Polymer crowding and shape distributions in polymer-nanoparticle mixtures

Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the influence of nanoparticle crowding on polymer shapes via Monte Carlo simulations and free-volume theory of a coarse-grained model of polymer-nanoparticle mixtures. Exploiting the geometry of random walks, we model polymer coils as effective penetrable ellipsoids, whose shapes fluctuate according to the probability distributions of the eigenvalues of the gyration tensor. Accounting for the entropic cost of a nanoparticle penetrating a larger polymer coil, we compute the crowding-induced shift in the shape distributions, radius of gyration, and asphericity of ideal polymers in a theta solvent. With increased nanoparticle crowding, we find that polymers become more compact (smaller, more spherical), in agreement with predictions of free-volume theory. Our approach can be easily extended to nonideal polymers in good solvents and used to model conformations of biopolymers in crowded environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Financial derivative pricing under probability operator via Esscher transfomation

The problem of pricing contingent claims has been extensively studied for non-Gaussian models, and in particular, Black- Scholes formula has been derived for the NIG asset pricing model. This approach was first developed in insurance pricing{sup 9} where the original distortion function was defined in terms of the normal distribution. This approach was later studied6 where they compared the standard Black-Scholes contingent pricing and distortion based contingent pricing. So, in this paper, we aim at using distortion operators by Cauchy distribution under a simple transformation to price contingent claim. We also show that we can recuperate the Black-Sholes formula using the distribution. Similarly, in a financial market in which the asset price represented by a stochastic differential equation with respect to Brownian Motion, the price mechanism based on characteristic Esscher measure can generate approximate arbitrage free financial derivative prices. The price representation derived involves probability Esscher measure and Esscher Martingale measure and under a new complex valued measure φ (u) evaluated at the characteristic exponents φ{sub x}(u) of X{sub t} we recuperate the Black-Scholes formula for financial derivative prices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Status of vibrational structure in {sup 62}Ni

Measurements consisting of {gamma}-ray excitation functions and angular distributions were performed using the (n,n{sup '{gamma}}) reaction on {sup 62}Ni. The excitation function data allowed us to check the consistency of the placement of transitions in the level scheme. From {gamma}-ray angular distributions, the lifetimes of levels up to {approx}3.8 MeV in excitation energy were extracted with the Doppler-shift attenuation method. The experimentally deduced values of reduced transition probabilities were compared with the predictions of the quadrupole vibrator model and with large-scale shell model calculations in the fp shell configuration space. Two-phonon states were found to exist with some notable deviation from the predictions of the quadrupole vibrator model, but no evidence for the existence of three-phonon states could be established. Z=28 proton core excitations played a major role in understanding the observed structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Geometric characterization and simulation of planar layered elastomeric fibrous biomaterials

Many important biomaterials are composed of multiple layers of networked fibers. While there is a growing interest in modeling and simulation of the mechanical response of these biomaterials, a theoretical foundation for such simulations has yet to be firmly established. Moreover, correctly identifying and matching key geometric features is a critically important first step for performing reliable mechanical simulations. This paper addresses these issues in two ways. First, using methods of geometric probability, we develop theoretical estimates for the mean linear and areal fiber intersection densities for 2-D fibrous networks. These densities are expressed in terms of the fiber density and the orientation distribution function, both of which are relatively easy-to-measure properties. Secondly, we develop a random walk algorithm for geometric simulation of 2-D fibrous networks which can accurately reproduce the prescribed fiber density and orientation distribution function. Furthermore, the linear and areal fiber intersection densities obtained with the algorithm are in agreement with the theoretical estimates. Both theoretical and computational results are compared with those obtained by post-processing of scanning electron microscope images of actual scaffolds. These comparisons reveal difficulties inherent to resolving fine details of multilayered fibrous networks. Finally, the methods provided herein can provide a rational means to define and generate key geometric features from experimentally measured or prescribed scaffold structural data.

36 MATERIALS SCIENCE↗

Determination of the collisional energy transfer distribution responsible for the collision-induced dissociation of NO 2 with Ar

Collisional energy transfer is an essential aspect of chemical reactivity and maintenance of thermal equilibrium. We report the shape (energy-dependence) of the collisional energy transfer probability function for collisions of vibrationally excited NO 2 entrained in a molecular beam and photoexcited to within 40 cm -1 of its dissociation threshold. The internally excited molecules undergo collisions with Ar atoms in a crossed beam apparatus. Dissociative collisions rapidly produce the NO(J) fragment, which is observed by velocity-mapped ion imaging and REMPI techniques. The measured collisional energy transfer function is obtained via energy conservation and is compared with the results of classical trajectory calculations. Good agreement between the theory and experiment is found for collisions that transfer small amounts of energy, but the theory predicts a higher likelihood of energetic collisions than is observed experimentally. We explore possible explanations for this discrepancy in the dynamics of the collision excitation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗