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At least 199 records · Page 11

Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering

We present a comprehensive investigation of a recently introduced method to determine transient structures of molecules in excited electronic states with sub-ångstrom resolution from time-resolved gas-phase scattering signals. The method, which is examined using time-resolved X-ray scattering data measured on the molecule N-methylmorpholine (NMM) at the Linac Coherent Light Source (LCLS), compares the experimentally measured scattering patterns against the simulated patterns corresponding to a large pool of molecular structures to determine the full set of structural parameters. In addition, we examine the influence of vibrational state distributions and find the effect negligible within the current experimental detection limits, despite that the molecules have a comparatively high internal vibrational energy. Here, the excited state structures determined using three structure pools generated using three different computational methods are in good agreement, demonstrating that the procedure is largely independent of the computational chemistry method employed as long as the pool is sufficiently expansive in the vicinity of the sought structure and dense enough to yield good matches to the experimental patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗

RESIDUAL DEFORMATION ANALYSIS IN COMPOSITE SHELL STRUCTURES MANUFACTURED USING AUTOMATED FIBER PLACEMENT

The manufacturing of composites typically produces residual stresses that can significantly affect the final shape of the structure. The process of automated fiber placement (AFP) has become a prominent manufacturing technique in developing layups with tailored, variable stiffness morphology. The steered patterns of fiber tows with and without overlaps produce residual deformations that are distinctive from traditional layups. Digital image correlation was used to measure the AFP lamina coefficients of thermal expansion, which were incorporated into finite element analyses (FEA) to model the cooling phase of the cure cycle. The effects of nonlinear analysis and temperature-dependent lamina properties calculated using self-consistent field micromechanics, on the resulting residual deformation of shells, were also modeled. The predicted residual deformation was analyzed by considering out-of-roundness in cylindrical shells and compared to the experimental results. The shell FEA results were well-correlated with the overall deformed shape of the AFP cylinder with overlaps, while the shell FEA model of the AFP cylinder without overlaps did not show as good of qualitative match of the deformation pattern. Analytical correlation with measured results were insensitive to material softening at elevated temperatures, geometric nonlinearities, and variations in measured lamina thermal properties. To improve the accuracy of the residual deformation analysis, these results suggest that the thermo-chemical shrinkages preceding the cooldown should be considered, as well as possible variations in ply level microstructure due to the presence of the embedded fiber tow gaps and overlaps.

Composites↗

Cosmic topology. Part I. Limits on orientable Euclidean manifolds from circle searches

The Einstein field equations of general relativity constrain the local curvature at every point in spacetime, but say nothing about the global topology of the Universe. Cosmic microwave background anisotropies have proven to be the most powerful probe of non-trivial topology since, within ΛCDM, these anisotropies have well-characterized statistical properties, the signal is principally from a thin spherical shell centered on the observer (the last scattering surface), and space-based observations nearly cover the full sky. The most generic signature of cosmic topology in the microwave background is pairs of circles with matching temperature and polarization patterns. No such circle pairs have been seen above noise in the WMAP or Planck temperature data, implying that the shortest non-contractible loop around the Universe through our location is longer than 98.5% of the comoving diameter of the last scattering surface. We translate this generic constraint into limits on the parameters that characterize manifolds with each of the nine possible non-trivial orientable Euclidean topologies, and provide a code which computes these constraints. In all but the simplest cases, the shortest non-contractible loop in the space can avoid us, and be shorter than the diameter of the last scattering surface by a factor ranging from 2 to at least 6. Further, this result implies that a broader range of manifolds is observationally allowed than widely appreciated. Probing these manifolds will require more subtle statistical signatures than matched circles, such as off-diagonal correlations of harmonic coefficients.

79 ASTRONOMY AND ASTROPHYSICS↗

An aperture-matched compact range feed horn design

The moment method and the uniform geometrical theory of diffraction are used to obtain two separate solutions for the E-plane far field pattern of an aperture-matched horn antenna. This particular horn antenna consists of a standard pyramidal horn with the following modifications: a rolled edge section attached to the aperture edges and a curved throat section. The resulting geometry provides significantly better performance in terms of the pattern, impedance, and frequency characteristics than normally obtainable. The moment method is used to calculate the E-plane pattern and voltage standing-wave ratio (VSWR) of the antenna. However, at higher frequencies, the moment method requires large amounts of computation time. On the other hand, the uniform geometrical theory of diffraction provides a quick and efficient high frequency solution for the E-plane field pattern. This procedure has been successfully applied to design a compact range feed horn.

Heedy, D. J.↗

Barium stars as tracers of s -process nucleosynthesis in AGB stars

Barium (Ba) stars help to verify asymptotic giant branch (AGB) star nucleosynthesis models since they experienced pollution from an AGB binary companion and thus their spectra carry the signatures of the slow neutron capture process (s process). For a large number (180) of Ba stars, we searched for AGB stellar models that match the observed abundance patterns. We aim to uncover any systematic deviations of the sample abundances from the predictions of the nucleosynthesis models. We employed three machine learning algorithms as classifiers: a Random Forest method, developed for this work, and the two classifiers used in our previous study. Compared to that work, we also expanded our observational sample with 11 Ba stars available in the supersolar metallicity range. We studied the statistical behaviour of the different s-process elements in the observational sample to investigate if the AGB models systematically under- or overpredict the abundances observed in the Ba stars and show the results in the form of violin plots of the residuals between spectroscopic abundances and model predictions. We inspected the correlations between the observed [Fe/H], the s-process elemental abundances, and the residuals. We employed the [Zr/Fe] and [Nb/Fe] abundances as a thermometer to constrain the operational temperature that rules the production of these elements in the sample stars, assuming a steady-state s process. We also investigated the mass distribution of the identified polluter AGB stars and the behaviour of the δ parameter, which describes the fraction of accreted AGB material relative to the Ba star envelope. We find a significant trend in the residuals that implies an underproduction of the elements just after the first s-process peak (Nb, Mo, and Ru) in the models relative to the observations. This may originate from a neutron-capture process (e.g. the intermediate neutron-capture process, i process) not yet included in the AGB models of metallicity from solar to roughly 1/5 solar, corresponding to the range of the Ba stars. Correlations are found between the residuals of these peculiar elements, suggesting a common origin for the deviations from the models. In addition, there is a weak metallicity dependence of the residuals of these elements. The s-process temperatures derived with the [Zr/Fe] – [Nb/Fe] thermometer have an unrealistic value for the majority of our stars. The most likely explanation is that at least a fraction of these elements are not produced in a steady-state s process, and instead may be due to processes not included in the AGB models. The mass distribution of the identified models confirms that our sample of Ba stars was polluted by low-mass AGB stars (< 4 M ⊙ ). Most of the matching AGB models require low accreted mass, but a few systems with high accreted mass are needed to explain the observations.

79 ASTRONOMY AND ASTROPHYSICS↗

HIMU geochemical signature originating from the transition zone

Plume volcanism may sample mantle sources deeper than mid-ocean ridge and arc volcanism. Ocean island basalts (OIBs) are commonly related to plume volcanism, and their diverse isotopic and elemental compositions can be described using a limited number of mantle endmembers. However, the origins and depths of these mantle endmembers are highly debated. Here we show that the HIMU (high μ, μ = 238 U/ 204 Pb) endmember may reside in the transition zone. Specifically, we report the geochemical signature of a high-pressure multiphase diamond inclusion, entrapped at 420–440 km depth and 1450 ±50 K, which matches exactly the geochemical patterns of the HIMU-rich OIBs. Since the HIMU component is variably sampled by almost all OIBs, our finding implies that the transition zone causes a major overprint of the geochemical features of mantle plumes. Furthermore, some mantle plumes, like those feeding Bermuda, St Helena, Tubuai and Mangaia, appear to be dominated by this source. Furthermore, our finding highlights the importance of the transition zone in highly incompatible element budget of the mantle.

58 GEOSCIENCES↗

Simulating water dynamics related to pedogenesis across space and time: Implications for four-dimensional digital soil mapping

Digital soil mapping (DSM) relies on machine-learning and geostatistics to represent soil property observations across space. DSM techniques are powerful but often empirical, being limited to the quality and density of point samples. Water dynamics are closely related to soil variability, and the physics that govern water movement are well known. Hydrological properties can hence be simulated by physical models through space and time, unveiling key characteristics about soils. We propose the use of hydrologic models to map soils across the surface (2D), depth (1D), and time (1D)–which provides a 4D approach to digital soil mapping (4DSM). The Distributed Hydrology Soil Vegetation Model (DHSVM) was applied to a watershed currently under pasture. Moisture sensors and wells were installed at different depths in the watershed on summit, sideslope and toeslope positions to validate the model. DHSVM simulations of soil moisture distribution and depth to saturation were performed during the hydrological year (October 2008-September 2009). Clusters of similar pixels based on soil moisture values were determined using Dynamic Time Warping (DTW) to align temporal data and K-means. Clustering was performed both seasonally and for the entire year. Temporal patterns simulated by DHSVM matched measurements given by moisture sensors and wells. Seasonal clusters differed from the annual cluster. Distinct clusters were observed for each season and with depth, showing that spatiotemporal soil variability is lost when statically assessing soils. Spatiotemporal clusters corroborated field observations of fragipan occurrence not explicitly spatially mapped by Soil Survey Geographic Database (SSURGO). If a connection can be made between water and soils, static and dynamic soil variability can be predicted using physically based hydrologic models. Hydrologic models can benefit soil mapping by enabling reliable 4D simulation of water dynamics, which are fundamental to soil variability and soil classification and directly relate to biological, physical and chemical soil processes not captured by typical soil sampling protocols.

54 ENVIRONMENTAL SCIENCES↗

Modeling aerosol bolus inhalations in the human lung with the multiple path particle deposition model: Comparison with experimental data

Existing one-dimensional (1D) models of aerosol dosimetry often ignore mixing mechanisms of inhaled aerosols during their transport in the lung. This mixing or aerosol dispersion results from different physical mechanisms in different regions of the lung. It is a higher order effect, which cannot be directly captured in 1D modeling approaches, and thus is sometimes modeled as a diffusive process. Here, in this study, we improved our recently developed alveolar mixing module incorporated in the multiple path particle dosimetry model (MPPD) to account for flow irreversibility and particle trapping in the alveolar spaces, as well as mixing occurring in the tracheobronchial region. This new version of MPPD was coupled with CFPD-based predictions of aerosol bolus dispersion in the oral airway. The model was used to predict the deposition, dispersion, and mode shift of aerosol bolus inhaled at different penetration depths within the lung for breathing patterns and particle size matching those used in a previous experimental study (Darquenne et al., 2016). Even though a quite simplified approach was used, the computations appear to describe subject-specific and test-specific experimental data reasonably well. The proposed combined dispersion-deposition model can be a useful tool for targeted drug delivery and also for exposure health risk assessment.

MPPD↗

Accurate quantification of lattice temperature dynamics from ultrafast electron diffraction of single-crystal films using dynamical scattering simulations

In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. Unfortunately, kinematical models are often inaccurate even for relativistic electron probes, especially for dense, oriented single crystals where strong channeling and multiple scattering effects are present. This article introduces and demonstrates dynamical scattering models tailored for quantitative analysis of UED experiments performed on single-crystal films. As a case study, we examine ultrafast laser heating of single-crystal gold films. Comparison of kinematical and dynamical models reveals the strong effects of dynamical scattering within nm-scale films and their dependence on sample topography and probe kinetic energy. Applying to UED experiments on an 11 nm thick film using 750 keV electron probe pulses, the dynamical models provide a tenfold improvement over a comparable kinematical model in matching the measured UED patterns. Also, the retrieved lattice temperature rise is in very good agreement with predictions based on previously measured optical constants of gold, whereas fitting the Debye–Waller factor retrieves values that are more than three times lower. Altogether, these results show the importance of a dynamical scattering theory for quantitative analysis of UED and demonstrate models that can be practically applied to single-crystal materials and heterostructures.

36 MATERIALS SCIENCE↗

Constraining Inputs to Realistic Kilonova Simulations through Comparison to Observed r -process Abundances

Kilonovae, one source of electromagnetic emission associated with neutron star mergers, are powered by the decay of radioactive isotopes in the neutron-rich merger ejecta. Models for kilonova emission consistent with the electromagnetic counterpart to GW170817 predict characteristic abundance patterns, determined by the relative balance of different types of material in the outflow. Assuming that the observed source is prototypical, this inferred abundance pattern in turn must match r -process abundances deduced by other means, such as what is observed in the solar system. We report on analysis comparing the input mass-weighted elemental compositions adopted in our radiative transfer simulations to the mass fractions of elements in the Sun, as a practical prototype for the potentially universal abundance signature from neutron star mergers. We characterize the extent to which our parameter inference results depend on our assumed composition for the dynamical and wind ejecta and examine how the new results compare to previous work. We find that a dynamical ejecta composition calculated using the FRDM2012 nuclear mass and FRLDM fission models with extremely neutron-rich ejecta ($Y_e$ = 0.035) along with moderately neutron-rich ($Y_e$ = 0.27) wind ejecta composition yields a wind-to-dynamical mass ratio of $M_w$/$M_d$ = 0.47, which best matches the observed AT2017gfo kilonova light curves while also producing the bestmatching abundance of neutron capture elements in the solar system, though, allowing for systematics, the ratio may be as high as of order unity.

79 ASTRONOMY AND ASTROPHYSICS↗

Holographic data processing

Holography utilization to data processing, discussing factors affecting recording and matched filters creation for pattern recognition

Jenkins, R. W.↗

30/20 GHz demonstration system for improving orbit utilization

To guard against severe rain losses at 30 and 20 GHz, techniques are being developed which provide the high antenna gain needed to increase communications margins and frequency reuse capability through beam isolation, while providing complete coverage of the U.S. Effective bandwidths from a single satellite location may then reach tens of gigahertz, with capacity tailored to match nonuniform geographic demand patterns. Satellite onboard processing which includes forward-error-correction and the routing of channels to terminals will reduce scanning antenna requirements and increase rain margins, through the adaptive use of system margins to support those terminals experiencing rain. These antenna and onboard processing techniques are adaptable to C-band and Ku-band, in addition to Ka-band.

Holmes, W. M., Jr.↗

A model for simulation and processing of radar images

A model for recording, processing, presentation, and analysis of radar images in digital form is presented. The observed image is represented as having two random components, one which models the variation due to the coherent addition of electromagnetic energy scattered from different objects in the illuminated areas. This component is referred to as fading. The other component is a representation of the terrain variation which can be described as the actual signal which the radar is attempting to measure. The combination of these two components provides a description of radar images as being the output of a linear space-variant filter operating on the product of the fading and terrain random processes. In addition, the model is applied to a digital image processing problem using the design and implementation of enhancement scene. Finally, parallel approaches are being employed as possible means of solving other processing problems such as SAR image map-matching, data compression, and pattern recognition.

Stiles, J. A.↗

RAID 7 disk array

Each RAID level reflects a different design architecture. Associated with each is a backdrop of imposed limitations, as well as possibilities which may be exploited within the architectural constraints of that level. There are three unique features that differentiate RAID 7 from all other levels. RAID 7 is asynchronous with respect to usage of I/O data paths. Each I/O drive (includes all data and one parity drives) as well as each host interface (there may be multiple host interfaces) has independent control and data paths. This means that each can be accessed completely, independently, of the other. This is facilitated by a separate device cache for each device/interface as well. RAID 7 is asynchronous with respect to device hierarchy and data bus utilization. Each drive and each interface is connected to a high speed data bus controlled by the embedded operating system to make independent transfers to and from central cache. RAID 7 is asynchronous with respect to the operation of an embedded real time process oriented operating system. This means that exclusive and independent of the host, or multiple host paths, the embedded OS manages all I/O transfers asynchronously across the data and parity drives. A key factor to consider is that of the RAID 7's ability to anticipate and match host I/O usage patterns. This yields the following benefits over RAID's built around micro-code based architectures. RAID 7 appears to the host as a normally connected Big Fast Disk (BFD). RAID 7 appears, from the perspective of the individual disk devices, to minimize the total number of accesses and optimize read/write transfer requests. RAID 7 smoothly integrates the random demands of independent users with the principles of spatial and temporal locality. This optimizes small, large, and time sequenced I/O requests which results in users having an I/O performance which approaches performance to that of main memory.

Stout, Lloyd↗

Feasibility Study of Optically Transparent Microstrip Patch Antenna

The paper presents a feasibility study on optically transparent patch antennas with microstrip line and probe feeds. The two antennas operate at 2.3 GHz and 19.5 GHz respectively. They are constructed from a thin sheet of clear polyester with an AgHT-8 optically transparent conductive coating. The experimental results show good radiation patterns and input impedance match. The antennas have potential applications in mobile wireless communications.

Simons, Rainee N.↗

Feasibility Study of Optically Transparent Microstrip Patch Antenna

The paper presents a feasibility study on optically transparent patch antennas with microstrip line and probe feeds. The two antennas operate at 2.3 GHz and 19.5 GHz respectively. They are constructed from a thin sheet of clear polyester with an AgHT-8 optically transparent conductive coating. The experimental results show good radiation patterns and input impedance match. The antennas have potential applications in mobile wireless communications.

Simons, Rainee N.↗

Apparatus and method using a holographic optical element for converting a spectral distribution to image points

A holographic optical element transforms a spectral distribution of light to image points. The element comprises areas, each of which acts as a separate lens to image the light incident in its area to an image point. Each area contains the recorded hologram of a point source object. The image points can be made to lie in a line in the same focal plane so as to align with a linear array detector. A version of the element has been developed that has concentric equal areas to match the circular fringe pattern of a Fabry-Perot interferometer. The element has high transmission efficiency, and when coupled with high quantum efficiency solid state detectors, provides an efficient photon-collecting detection system. The element may be used as part of the detection system in a direct detection Doppler lidar system or multiple field of view lidar system.

McGill, Matthew J.↗

Optimizing Muscle Parameters in Musculoskeletal Modeling Using Monte Carlo Simulations

Astronauts assigned to long-duration missions experience bone and muscle atrophy in the lower limbs. The use of musculoskeletal simulation software has become a useful tool for modeling joint and muscle forces during human activity in reduced gravity as access to direct experimentation is limited. Knowledge of muscle and joint loads can better inform the design of exercise protocols and exercise countermeasure equipment. In this study, the LifeModeler(TM) (San Clemente, CA) biomechanics simulation software was used to model a squat exercise. The initial model using default parameters yielded physiologically reasonable hip-joint forces. However, no activation was predicted in some large muscles such as rectus femoris, which have been shown to be active in 1-g performance of the activity. Parametric testing was conducted using Monte Carlo methods and combinatorial reduction to find a muscle parameter set that more closely matched physiologically observed activation patterns during the squat exercise. Peak hip joint force using the default parameters was 2.96 times body weight (BW) and increased to 3.21 BW in an optimized, feature-selected test case. The rectus femoris was predicted to peak at 60.1% activation following muscle recruitment optimization, compared to 19.2% activation with default parameters. These results indicate the critical role that muscle parameters play in joint force estimation and the need for exploration of the solution space to achieve physiologically realistic muscle activation.

Hanson, Andrea↗