Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Spatially-Aware Temporal Anomaly Mapping of Gamma Spectra

NASA Astrophysics Data System (ADS)

Reinhart, Alex; Athey, Alex; Biegalski, Steven

2014-06-01

For security, environmental, and regulatory purposes it is useful to continuously monitor wide areas for unexpected changes in radioactivity. We report on a temporal anomaly detection algorithm which uses mobile detectors to build a spatial map of background spectra, allowing sensitive detection of any anomalies through many days or months of monitoring. We adapt previously-developed anomaly detection methods, which compare spectral shape rather than count rate, to function with limited background data, allowing sensitive detection of small changes in spectral shape from day to day. To demonstrate this technique we collected daily observations over the period of six weeks on a 0.33 square mile research campus and performed source injection simulations.

Fast scattering simulation tool for multi-energy x-ray imaging

NASA Astrophysics Data System (ADS)

Sossin, A.; Tabary, J.; Rebuffel, V.; Létang, J. M.; Freud, N.; Verger, L.

2015-12-01

A combination of Monte Carlo (MC) and deterministic approaches was employed as a means of creating a simulation tool capable of providing energy resolved x-ray primary and scatter images within a reasonable time interval. Libraries of Sindbad, a previously developed x-ray simulation software, were used in the development. The scatter simulation capabilities of the tool were validated through simulation with the aid of GATE and through experimentation by using a spectrometric CdTe detector. A simple cylindrical phantom with cavities and an aluminum insert was used. Cross-validation with GATE showed good agreement with a global spatial error of 1.5% and a maximum scatter spectrum error of around 6%. Experimental validation also supported the accuracy of the simulations obtained from the developed software with a global spatial error of 1.8% and a maximum error of around 8.5% in the scatter spectra.

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Xiaolu; Steele, Ryan P., E-mail: ryan.steele@utah.edu

This article presents a general computational approach for efficient simulations of anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational approach is presented, which borrows techniques from localized molecular orbitals in electronic structure theory. This approach generates spatially localized vibrational modes, in contrast to the delocalization exhibited by canonical normal modes. The method is rigorously tested across a series of chemical systems, ranging from small molecules to large water clusters and a protonated dipeptide. It is interfaced with exact, grid-based approaches, as well as vibrational self-consistent field methods. Most significantly, this new set of reference coordinates exhibits a well-behavedmore » spatial decay of mode couplings, which allows for a systematic, a priori truncation of mode couplings and increased computational efficiency. Convergence can typically be reached by including modes within only about 4 Å. The local nature of this truncation suggests particular promise for the ab initio simulation of anharmonic vibrational motion in large systems, where connection to experimental spectra is currently most challenging.« less

Improving the off-axis spatial resolution and dynamic range of the NIF X-ray streak cameras (invited)

DOE Office of Scientific and Technical Information (OSTI.GOV)

MacPhee, A. G., E-mail: macphee2@llnl.gov; Hatch, B. W.; Bell, P. M.

2016-11-15

We report simulations and experiments that demonstrate an increase in spatial resolution of the NIF core diagnostic x-ray streak cameras by at least a factor of two, especially off axis. A design was achieved by using a corrector electron optic to flatten the field curvature at the detector plane and corroborated by measurement. In addition, particle in cell simulations were performed to identify the regions in the streak camera that contribute the most to space charge blurring. These simulations provide a tool for convolving synthetic pre-shot spectra with the instrument function so signal levels can be set to maximize dynamicmore » range for the relevant part of the streak record.« less

Improving the off-axis spatial resolution and dynamic range of the NIF X-ray streak cameras (invited).

PubMed

MacPhee, A G; Dymoke-Bradshaw, A K L; Hares, J D; Hassett, J; Hatch, B W; Meadowcroft, A L; Bell, P M; Bradley, D K; Datte, P S; Landen, O L; Palmer, N E; Piston, K W; Rekow, V V; Hilsabeck, T J; Kilkenny, J D

2016-11-01

We report simulations and experiments that demonstrate an increase in spatial resolution of the NIF core diagnostic x-ray streak cameras by at least a factor of two, especially off axis. A design was achieved by using a corrector electron optic to flatten the field curvature at the detector plane and corroborated by measurement. In addition, particle in cell simulations were performed to identify the regions in the streak camera that contribute the most to space charge blurring. These simulations provide a tool for convolving synthetic pre-shot spectra with the instrument function so signal levels can be set to maximize dynamic range for the relevant part of the streak record.

Improving the off-axis spatial resolution and dynamic range of the NIF X-ray streak cameras (invited)

DOE PAGES

MacPhee, A. G.; Dymoke-Bradshaw, A. K. L.; Hares, J. D.; ...

2016-08-08

Here, we report simulationsand experiments that demonstrate an increasein spatial resolution ofthe NIF core diagnostic x-ray streak camerasby a factor of two, especially off axis. A designwas achieved by usinga corrector electron optic to flatten the field curvature at the detector planeand corroborated by measurement. In addition, particle in cell simulations were performed to identify theregions in the streak camera that contribute most to space charge blurring. Our simulations provide a tool for convolving syntheticpre-shot spectra with the instrument functionso signal levels can be set to maximize dynamic range for the relevant part of the streak record.

Magnetoacoustic waves propagating along a dense slab and Harris current sheet and their wavelet spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mészárosová, Hana; Karlický, Marian; Jelínek, Petr

Currently, there is a common endeavor to detect magnetoacoustic waves in solar flares. This paper contributes to this topic using an approach of numerical simulations. We studied a spatial and temporal evolution of impulsively generated fast and slow magnetoacoustic waves propagating along the dense slab and Harris current sheet using two-dimensional magnetohydrodynamic numerical models. Wave signals computed in numerical models were used for computations of the temporal and spatial wavelet spectra for their possible comparison with those obtained from observations. It is shown that these wavelet spectra allow us to estimate basic parameters of waveguides and perturbations. It was foundmore » that the wavelet spectra of waves in the dense slab and current sheet differ in additional wavelet components that appear in association with the main tadpole structure. These additional components are new details in the wavelet spectrum of the signal. While in the dense slab this additional component is always delayed after the tadpole head, in the current sheet this component always precedes the tadpole head. It could help distinguish a type of the waveguide in observed data. We present a technique based on wavelets that separates wave structures according to their spatial scales. This technique shows not only how to separate the magnetoacoustic waves and waveguide structure in observed data, where the waveguide structure is not known, but also how propagating magnetoacoustic waves would appear in observations with limited spatial resolutions. The possibilities detecting these waves in observed data are mentioned.« less

Search for Spatially Extended Fermi-LAT Sources Using Two Years of Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lande, Joshua; Ackermann, Markus; Allafort, Alice

2012-07-13

Spatial extension is an important characteristic for correctly associating {gamma}-ray-emitting sources with their counterparts at other wavelengths and for obtaining an unbiased model of their spectra. We present a new method for quantifying the spatial extension of sources detected by the Large Area Telescope (LAT), the primary science instrument on the Fermi Gamma-ray Space Telescope (Fermi). We perform a series of Monte Carlo simulations to validate this tool and calculate the LAT threshold for detecting the spatial extension of sources. We then test all sources in the second Fermi -LAT catalog (2FGL) for extension. We report the detection of sevenmore » new spatially extended sources.« less

Measurement of the passive fast-ion D-alpha emission on the NSTX-U tokamak

DOE PAGES

Hao, G. Z.; Heidbrink, W. W.; Liu, D.; ...

2018-01-08

On National Spherical Torus Experiment Upgrade, the passive fast-ion D-alpha (passive-FIDA) spectra from charge exchange (CX) between the beam ions and the background neutrals are measured and simulated. The results indicate that the passive-FIDA signal is measurable and comparable to the active-FIDA on several channels, such as at the major radius R = 117 cm. For this, active-FIDA means the active D-alpha emission from the fast ions that CX with the injected neutrals. The shapes of measured spectra are in agreement with FIDASIM simulations on many fibers. Furthermore, the passive-FIDA spatial profile agrees with the simulation. When making measurements ofmore » active-FIDA in the edge region using time-slice subtraction, variations in the passive-FIDA contribution to the signal should be considered.« less

Measurement of the passive fast-ion D-alpha emission on the NSTX-U tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hao, G. Z.; Heidbrink, W. W.; Liu, D.

On National Spherical Torus Experiment Upgrade, the passive fast-ion D-alpha (passive-FIDA) spectra from charge exchange (CX) between the beam ions and the background neutrals are measured and simulated. The results indicate that the passive-FIDA signal is measurable and comparable to the active-FIDA on several channels, such as at the major radius R = 117 cm. For this, active-FIDA means the active D-alpha emission from the fast ions that CX with the injected neutrals. The shapes of measured spectra are in agreement with FIDASIM simulations on many fibers. Furthermore, the passive-FIDA spatial profile agrees with the simulation. When making measurements ofmore » active-FIDA in the edge region using time-slice subtraction, variations in the passive-FIDA contribution to the signal should be considered.« less

Modeling Spectral Turnovers in Interplanetary Shocks Observed by ULYSSES

NASA Astrophysics Data System (ADS)

Summerlin, E. J.; Baring, M. G.

2009-12-01

Interplanetary shocks in the heliosphere provide excellent test cases for the simulation and theory of particle acceleration at shocks thanks to the presence of in-situ measurements and a relatively well understood initial particle distribution. The Monte-Carlo test particle simulation employed in this work has been previously used to study injection and acceleration from thermal energies into the high energy power-law tail at co-rotating interaction regions (CIRs) in the heliosphere presuming a steady state planar shock (Summerlin & Baring, 2006, Baring and Summerlin, 2008). These simulated power-spectra compare favorably with in-situ measurements from the ULYSSES spacecraft below 60 keV. However, to effectively model the high energy exponential cutoff at energies above 60 keV observed in these distributions, simulations must apply spatial or temporal constraints to the acceleration process. This work studies the effects of a variety of temporal and spatial co! nstraints (including spatial constraints on the turbulent region around the shock as determined by magnetometer data, spatial constraints related to the scale size of the shock and constraints on the acceleration time based on the known limits for the shock's lifetime) on the high energy cut-off and compares simulated particle spectra to those observed by the ULYSSES HI-SCALE instrument in an effort to determine which constraint is creating the cut-off and using that constraining parameter to determine additional information about the shock that can not, normally, be determined by a single data point, such as the spatial extent of the shock or how long the shock has been propagating through the heliosphere before it encounters the spacecraft. Shocks observed by multiple spacecraft will be of particular interest as their parameters will be better constrained than shocks observed by only one spacecraft. To achieve these goals, the simulation will be modified to include the re! trodictive approach of Jones (1978) to accurately track time spent dow nstream while maintaining, to large degree, the large dynamic range and short run times that make this type of simulation so attractive. This work is inspired by examinations of acceleration cutoffs in SEP events performed by various authors (see Li et al., 2009, and references therein), and it is hoped that this work will pave the way for a multi-species analysis similar to theirs that should greatly enhance the information one can derive about shocks based on individual observations.

Characterization of Tissue Structure at Varying Length Scales Using Temporal Diffusion Spectroscopy

PubMed Central

Gore, John C.; Xu, Junzhong; Colvin, Daniel C.; Yankeelov, Thomas E.; Parsons, Edward C.; Does, Mark D.

2011-01-01

The concepts, theoretical behavior and experimental applications of temporal diffusion spectroscopy are reviewed and illustrated. Temporal diffusion spectra are obtained by using oscillating gradient waveforms in diffusion-weighted measurements, and represent the manner in which various spectral components of molecular velocity correlations vary in different geometrical structures that restrict or hinder free movements. Measurements made at different gradient frequencies reveal information on the scale of restrictions or hindrances to free diffusion, and the shape of a spectrum reveals the relative contributions of spatial restrictions at different distance scales. Such spectra differ from other so-called diffusion spectra which depict spatial frequencies and are defined at a fixed diffusion time. Experimentally, oscillating gradients at moderate frequency are more feasible for exploring restrictions at very short distances, which in tissues correspond to structures smaller than cells. We describe the underlying concepts of temporal diffusion spectra and provide analytical expressions for the behavior of the diffusion coefficient as a function of gradient frequency in simple geometries with different dimensions. Diffusion in more complex model media that mimic tissues has been simulated using numerical methods. Experimental measurements of diffusion spectra have been obtained in suspensions of particles and cells, as well as in vivo in intact animals. An observation of particular interest is the increased contrast and heterogeneity observed in tumors using oscillating gradients at moderate frequency compared to conventional pulse gradient methods, and the potential for detecting changes in tumors early in their response to treatment. Computer simulations suggest that diffusion spectral measurements may be sensitive to intracellular structures such as nuclear size, and that changes in tissue diffusion properties may be measured before there are changes in cell density. PMID:20677208

Effects of inhomogeneity at stagnation in 3D simulations of ICF implosions

NASA Astrophysics Data System (ADS)

Appelbe, Brian

2016-10-01

The stagnation phase of an ICF implosion is characterized by a hotspot and dense fuel layer that are spatially and temporally inhomogeneous. Perturbation growth during the implosion results in significant asymmetry at stagnation while the hotspot size, density and temperature change rapidly, even in non-igniting capsules. Diagnosing these inhomogeneities is necessary to increase yield in ICF experiments. In this work, 3D radiation hydrodynamic simulations of perturbed indirect drive ICF capsules are carried out using the CHIMERA code. During the stagnation phase a suite of novel and computationally efficient simulation tools are used to produce synthetic time-resolved neutron spectra and images. These tools allow a detailed study of the effects of hotspot inhomogeneities on diagnostic signals. Results show that the burn-averaged ion temperature drops rapidly during thermonuclear burn as the hotspot evolves from a localised, shock-heated region to a more massive, non-uniform plasma. Primary DD and DT neutron spectra show that there is significant residual bulk fluid motion at stagnation, complicating the measurement of ion temperature. Different perturbation modes cause different levels of anisotropic spectra shifts and broadening. However, in all cases the discrepancies between the DD and DT spectra are a reliable indicator of residual motion at stagnation. The simulations are used to examine the relationship between neutron scattering and areal density (ρR). Three measures of areal density are simulated: downscattered neutron ratio, attenuated primary neutron yield and nT backscatter edge. Each of these diagnoses the magnitude and anisotropy of the ρR with varying success, with accuracy decreasing for higher mode perturbations. Contributions to the neutron energy spectra from T +T reactions, secondary DT reactions and deuteron break-up are also evaluated.

Simulation of X-ray transient absorption for following vibrations in coherently ionized F2 molecules

NASA Astrophysics Data System (ADS)

Dutoi, Anthony D.; Leone, Stephen R.

2017-01-01

Femtosecond and attosecond X-ray transient absorption experiments are becoming increasingly sophisticated tools for probing nuclear dynamics. In this work, we explore and develop theoretical tools needed for interpretation of such spectra,in order to characterize the vibrational coherences that result from ionizing a molecule in a strong IR field. Ab initio data for F2 is combined with simulations of nuclear dynamics, in order to simulate time-resolved X-ray absorption spectra for vibrational wavepackets after coherent ionization at 0 K and at finite temperature. Dihalogens pose rather difficult electronic structure problems, and the issues encountered in this work will be reflective of those encountered with any core-valence excitation simulation when a bond is breaking. The simulations reveal a strong dependence of the X-ray absorption maximum on the locations of the vibrational wave packets. A Fourier transform of the simulated signal shows features at the overtone frequencies of both the neutral and the cation, which reflect spatial interferences of the vibrational eigenstates. This provides a direct path for implementing ultrafast X-ray spectroscopic methods to visualize coherent nuclear dynamics.

Analyzing Molecular Clouds with the Spectral Correlation Function

NASA Astrophysics Data System (ADS)

Rosolowsky, E. W.; Goodman, A. A.; Williams, J. P.; Wilner, D. J.

1997-12-01

The Spectral Correlation Function (SCF) is a new data analysis algorithm that measures how the properites of spectra vary from position to position in a spectral-line map. For each spectrum in a data cube, the SCF measures the ``difference" between that spectrum and a specified subset of its neighbors. This algorithm is intended for use on both simulated and observed position-position-velocity data cubes. In initial tests of the SCF, we have shown that a histogram of the SCF for a map is a good descriptor of the spatial-velocity distribution of material. In one test, we compare the SCF distributions for: 1) a real data cube; 2) a cube made from the real cube's spectra with randomized positions; and 3) the results of a preliminary MHD simulation by Gammie, Ostriker, and Stone. The results of the test show that the real cloud and the simulation are much closer to each other in their SCF distributions than is either to the randomized cube. We are now in the process of applying the SCF to a larger set of observed and simulated data cubes. Our ultimate aim is to use the SCF both on its own, as a descriptor of the spatial-kinetic properties of interstellar gas, and also as a tool for evaluating how well simulations resemble observations. Our expectation is that the SCF will be more discriminatory (less likely to produce a false match) than the data cube descriptors currently available.

Spatially resolved x-ray fluorescence spectroscopy of beryllium capsule implosions at the NIF

NASA Astrophysics Data System (ADS)

MacDonald, M. J.; Bishel, D. T.; Saunders, A. M.; Scott, H. A.; Kyrala, G.; Kline, J.; MacLaren, S.; Thorn, D. B.; Yi, S. A.; Zylstra, A. B.; Falcone, R. W.; Doeppner, T.

2017-10-01

Beryllium ablators used in indirectly driven inertial confinement fusion implosions are doped with copper to prevent preheat of the cryogenic hydrogen fuel. Here, we present analysis of spatially resolved copper K- α fluorescence spectra from the beryllium ablator layer. It has been shown that K- α fluorescence spectroscopy can be used to measure plasma conditions of partially ionized dopants in high energy density systems. In these experiments, K-shell vacancies in the copper dopant are created by the hotspot emission at stagnation, resulting in K-shell fluorescence at bang time. Spatially resolved copper K- α emission spectra are compared to atomic kinetics and radiation code simulations to infer density and temperature profiles. This work was supported by the US DOE under Grant No. DE-NA0001859, under the auspices of the US DOE by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344, and by Los Alamos National Laboratory under contract DE-AC52-06NA52396.

On the importance of image formation optics in the design of infrared spectroscopic imaging systems

PubMed Central

Mayerich, David; van Dijk, Thomas; Walsh, Michael; Schulmerich, Matthew; Carney, P. Scott

2014-01-01

Infrared spectroscopic imaging provides micron-scale spatial resolution with molecular contrast. While recent work demonstrates that sample morphology affects the recorded spectrum, considerably less attention has been focused on the effects of the optics, including the condenser and objective. This analysis is extremely important, since it will be possible to understand effects on recorded data and provides insight for reducing optical effects through rigorous microscope design. Here, we present a theoretical description and experimental results that demonstrate the effects of commonly-employed cassegranian optics on recorded spectra. We first combine an explicit model of image formation and a method for quantifying and visualizing the deviations in recorded spectra as a function of microscope optics. We then verify these simulations with measurements obtained from spatially heterogeneous samples. The deviation of the computed spectrum from the ideal case is quantified via a map which we call a deviation map. The deviation map is obtained as a function of optical elements by systematic simulations. Examination of deviation maps demonstrates that the optimal optical configuration for minimal deviation is contrary to prevailing practice in which throughput is maximized for an instrument without a sample. This report should be helpful for understanding recorded spectra as a function of the optics, the analytical limits of recorded data determined by the optical design, and potential routes for optimization of imaging systems. PMID:24936526

On the importance of image formation optics in the design of infrared spectroscopic imaging systems.

PubMed

Mayerich, David; van Dijk, Thomas; Walsh, Michael J; Schulmerich, Matthew V; Carney, P Scott; Bhargava, Rohit

2014-08-21

Infrared spectroscopic imaging provides micron-scale spatial resolution with molecular contrast. While recent work demonstrates that sample morphology affects the recorded spectrum, considerably less attention has been focused on the effects of the optics, including the condenser and objective. This analysis is extremely important, since it will be possible to understand effects on recorded data and provides insight for reducing optical effects through rigorous microscope design. Here, we present a theoretical description and experimental results that demonstrate the effects of commonly-employed cassegranian optics on recorded spectra. We first combine an explicit model of image formation and a method for quantifying and visualizing the deviations in recorded spectra as a function of microscope optics. We then verify these simulations with measurements obtained from spatially heterogeneous samples. The deviation of the computed spectrum from the ideal case is quantified via a map which we call a deviation map. The deviation map is obtained as a function of optical elements by systematic simulations. Examination of deviation maps demonstrates that the optimal optical configuration for minimal deviation is contrary to prevailing practice in which throughput is maximized for an instrument without a sample. This report should be helpful for understanding recorded spectra as a function of the optics, the analytical limits of recorded data determined by the optical design, and potential routes for optimization of imaging systems.

Spectra Handling from AIRS and IRIS for Climate Change Research

NASA Astrophysics Data System (ADS)

Jiang, Y.; Lau, M.; Aumann, H. H.; Yung, Y. L.

2010-12-01

Outgoing longwave radiation (OLR) measurements over a long period from satellites provide valuable information for the climate change research. Due to the different coverage, spectral resolution and instrument sensitivities, the data comparisons between different satellites could be problematic and possible artifacts could be easily introduced. In this paper, we have analyzed the data taken by IRIS in 1970 and by AIRS from 2002 to 2010. IRIS (Prabhakara, 1988) was a Fourier transform spectrometer (FTS) and it flew on the NASA Nimbus 4 satellite which was launched in April 1970 into an 1100km altitude sun-synchronous polar orbit. It collected data from the nadir track between 400cm-1 and 1600 cm-1 from April 1970 until January 1971. AIRS (Aumann, 2003) is a grating spectrometer launched on the EOS-Aqua satellite in May 2002 and it measures spectra from 650cm-1 to 2700cm-1. AIRS scans to ±49.5o cross track as the satellite moves forwards taking 90 spectra each with an instantaneous field of view of 1.1o in a row perpendicular to the direction of motion of the satellite. This results in a ground footprint of 13km diameter at nadir. In this paper, we analyzed the spectra between 650 cm-1 and 1350 cm-1 for nadir view footprints in order to match the IRIS’s measurements. Most of the possible sources of error or biases have been carefully handled, these include the errors from the data editing, spatial coverage, missing data (spatial gap), and spectral resolution, spectra frequency shift due to the fields of view, sea surface temperature fluctuations, clear sky determination, and spectra response function symmetry. It is extremely important when comparing spectra in the high slope spectra regions where possible large artifacts could be introduced. We have used a radiative model to simulate the spectra as observed in both IRIS and AIRS by using US Standard Atmospheric Profiles. The tropospheric warming and stratospheric warming are introduced in the model as well. The model shows consistent spectra for both clear sky and low cloud with both AIRS and IRIS by introducing water vapor in the model. The model results indicate the CO2 and CH4 increase which is consistent with the IPCC report. Due to the broad emission range of the water vapor in the troposphere, it plays a significant role in the model simulations.

Image-guided spatial localization of heterogeneous compartments for magnetic resonance

PubMed Central

An, Li; Shen, Jun

2015-01-01

Purpose: Image-guided localization SPectral Localization Achieved by Sensitivity Heterogeneity (SPLASH) allows rapid measurement of signals from irregularly shaped anatomical compartments without using phase encoding gradients. Here, the authors propose a novel method to address the issue of heterogeneous signal distribution within the localized compartments. Methods: Each compartment was subdivided into multiple subcompartments and their spectra were solved by Tikhonov regularization to enforce smoothness within each compartment. The spectrum of a given compartment was generated by combining the spectra of the components of that compartment. The proposed method was first tested using Monte Carlo simulations and then applied to reconstructing in vivo spectra from irregularly shaped ischemic stroke and normal tissue compartments. Results: Monte Carlo simulations demonstrate that the proposed regularized SPLASH method significantly reduces localization and metabolite quantification errors. In vivo results show that the intracompartment regularization results in ∼40% reduction of error in metabolite quantification. Conclusions: The proposed method significantly reduces localization errors and metabolite quantification errors caused by intracompartment heterogeneous signal distribution. PMID:26328977

Frequency-Based Spatial Correlation Assessments of the Ares I Subscale Acoustic Model Test Firings

NASA Technical Reports Server (NTRS)

Kenny, R. Jeremy; Houston, J.

2012-01-01

The Marshall Space Flight Center has performed a series of test firings to simulate and understand the acoustic environments generated for the Ares I liftoff profiles. Part of the instrumentation package had special sensor groups to assess the acoustic field spatial correlation features for the various test configurations. The spatial correlation characteristics were evaluated for all of the test firings, inclusive of understanding the diffuse to propagating wave amplitude ratios, the acoustic wave decays, and the incident angle of propagating waves across the sensor groups. These parameters were evaluated across the measured frequency spectra and the associated uncertainties for each parameter were estimated.

The accuracy of seminumerical reionization models in comparison with radiative transfer simulations

NASA Astrophysics Data System (ADS)

Hutter, Anne

2018-06-01

We have developed a modular seminumerical code that computes the time and spatially dependent ionization of neutral hydrogen (H I), neutral (He I), and single-ionized helium (He II) in the intergalactic medium (IGM). The model accounts for recombinations and provides different descriptions for the photoionization rate that are used to calculate the residual H I fraction in ionized regions. We compare different seminumerical reionization schemes to a radiative transfer (RT) simulation. We use the RT simulation as a benchmark, and find that the seminumerical approaches produce similar H II and He II morphologies and power spectra of the H I 21 cm signal throughout reionization. As we do not track partial ionization of He II, the extent of the double-ionized helium (He III) regions is consistently smaller. In contrast to previous comparison projects, the ionizing emissivity in our seminumerical scheme is not adjusted to reproduce the redshift evolution of the RT simulation, but directly derived from the RT simulation spectra. Among schemes that identify the ionized regions by the ratio of the number of ionization and absorption events on different spatial smoothing scales, we find those that mark the entire sphere as ionized when the ionization criterion is fulfilled to result in significantly accelerated reionization compared to the RT simulation. Conversely, those that flag only the central cell as ionized yield very similar but slightly delayed redshift evolution of reionization, with up to 20 per cent ionizing photons lost. Despite the overall agreement with the RT simulation, our results suggest that constraining ionizing emissivity-sensitive parameters from seminumerical galaxy formation-reionization models are subject to photon nonconservation.

The accuracy of semi-numerical reionization models in comparison with radiative transfer simulations

NASA Astrophysics Data System (ADS)

Hutter, Anne

2018-03-01

We have developed a modular semi-numerical code that computes the time and spatially dependent ionization of neutral hydrogen (H I), neutral (He I) and singly ionized helium (He II) in the intergalactic medium (IGM). The model accounts for recombinations and provides different descriptions for the photoionization rate that are used to calculate the residual H I fraction in ionized regions. We compare different semi-numerical reionization schemes to a radiative transfer (RT) simulation. We use the RT simulation as a benchmark, and find that the semi-numerical approaches produce similar H II and He II morphologies and power spectra of the H I 21cm signal throughout reionization. As we do not track partial ionization of He II, the extent of the double ionized helium (He III) regions is consistently smaller. In contrast to previous comparison projects, the ionizing emissivity in our semi-numerical scheme is not adjusted to reproduce the redshift evolution of the RT simulation, but directly derived from the RT simulation spectra. Among schemes that identify the ionized regions by the ratio of the number of ionization and absorption events on different spatial smoothing scales, we find those that mark the entire sphere as ionized when the ionization criterion is fulfilled to result in significantly accelerated reionization compared to the RT simulation. Conversely, those that flag only the central cell as ionized yield very similar but slightly delayed redshift evolution of reionization, with up to 20% ionizing photons lost. Despite the overall agreement with the RT simulation, our results suggests that constraining ionizing emissivity sensitive parameters from semi-numerical galaxy formation-reionization models are subject to photon nonconservation.

Spatial distributions of dose enhancement around a gold nanoparticle at several depths of proton Bragg peak

NASA Astrophysics Data System (ADS)

Kwon, Jihun; Sutherland, Kenneth; Hashimoto, Takayuki; Shirato, Hiroki; Date, Hiroyuki

2016-10-01

Gold nanoparticles (GNPs) have been recognized as a promising candidate for a radiation sensitizer. A proton beam incident on a GNP can produce secondary electrons, resulting in an enhancement of the dose around the GNP. However, little is known about the spatial distribution of dose enhancement around the GNP, especially in the direction along the incident proton. The purpose of this study is to determine the spatial distribution of dose enhancement by taking the incident direction into account. Two steps of calculation were conducted using the Geant4 Monte Carlo simulation toolkit. First, the energy spectra of 100 and 195 MeV protons colliding with a GNP were calculated at the Bragg peak and three other depths around the peak in liquid water. Second, the GNP was bombarded by protons with the obtained energy spectra. Radial dose distributions were computed along the incident beam direction. The spatial distributions of the dose enhancement factor (DEF) and subtracted dose (Dsub) were then evaluated. The spatial DEF distributions showed hot spots in the distal radial region from the proton beam axis. The spatial Dsub distribution isotropically spread out around the GNP. Low energy protons caused higher and wider dose enhancement. The macroscopic dose enhancement in clinical applications was also evaluated. The results suggest that the consideration of the spatial distribution of GNPs in treatment planning will maximize the potential of GNPs.

Deconvolution of Thermal Emissivity Spectra of Mercury to their Endmember Counterparts measured in Simulated Mercury Surface Conditions

NASA Astrophysics Data System (ADS)

Varatharajan, I.; D'Amore, M.; Maturilli, A.; Helbert, J.; Hiesinger, H.

2017-12-01

The Mercury Radiometer and Thermal Imaging Spectrometer (MERTIS) payload of ESA/JAXA Bepicolombo mission to Mercury will map the thermal emissivity at wavelength range of 7-14 μm and spatial resolution of 500 m/pixel [1]. Mercury was also imaged at the same wavelength range using the Boston University's Mid-Infrared Spectrometer and Imager (MIRSI) mounted on the NASA Infrared Telescope Facility (IRTF) on Mauna Kea, Hawaii with the minimum spatial coverage of 400-600km/spectra which blends all rocks, minerals, and soil types [2]. Therefore, the study [2] used quantitative deconvolution algorithm developed by [3] for spectral unmixing of this composite thermal emissivity spectrum from telescope to their respective areal fractions of endmember spectra; however, the thermal emissivity of endmembers used in [2] is the inverted reflectance measurements (Kirchhoff's law) of various samples measured at room temperature and pressure. Over a decade, the Planetary Spectroscopy Laboratory (PSL) at the Institute of Planetary Research (PF) at the German Aerospace Center (DLR) facilitates the thermal emissivity measurements under controlled and simulated surface conditions of Mercury by taking emissivity measurements at varying temperatures from 100-500°C under vacuum conditions supporting MERTIS payload. The measured thermal emissivity endmember spectral library therefore includes major silicates such as bytownite, anorthoclase, synthetic glass, olivine, enstatite, nepheline basanite, rocks like komatiite, tektite, Johnson Space Center lunar simulant (1A), and synthetic powdered sulfides which includes MgS, FeS, CaS, CrS, TiS, NaS, and MnS. Using such specialized endmember spectral library created under Mercury's conditions significantly increases the accuracy of the deconvolution model results. In this study, we revisited the available telescope spectra and redeveloped the algorithm by [3] by only choosing the endmember spectral library created at PSL for unbiased model accuracy with the RMS value of 0.03-0.04. Currently, the telescope spectra are investigated for its calibrations and the results will be presented at AGU. References: [1] Hiesinger, H. and J. Helbert (2010) PSS, 58(1-2): 144-165. [2] Sprague, A.L. et al (2009) PSS, 57, 364-383. [3] Ramsey and Christiansen (1998) JGR, 103, 577-596

A hyperspectral image projector for hyperspectral imagers

NASA Astrophysics Data System (ADS)

Rice, Joseph P.; Brown, Steven W.; Neira, Jorge E.; Bousquet, Robert R.

2007-04-01

We have developed and demonstrated a Hyperspectral Image Projector (HIP) intended for system-level validation testing of hyperspectral imagers, including the instrument and any associated spectral unmixing algorithms. HIP, based on the same digital micromirror arrays used in commercial digital light processing (DLP*) displays, is capable of projecting any combination of many different arbitrarily programmable basis spectra into each image pixel at up to video frame rates. We use a scheme whereby one micromirror array is used to produce light having the spectra of endmembers (i.e. vegetation, water, minerals, etc.), and a second micromirror array, optically in series with the first, projects any combination of these arbitrarily-programmable spectra into the pixels of a 1024 x 768 element spatial image, thereby producing temporally-integrated images having spectrally mixed pixels. HIP goes beyond conventional DLP projectors in that each spatial pixel can have an arbitrary spectrum, not just arbitrary color. As such, the resulting spectral and spatial content of the projected image can simulate realistic scenes that a hyperspectral imager will measure during its use. Also, the spectral radiance of the projected scenes can be measured with a calibrated spectroradiometer, such that the spectral radiance projected into each pixel of the hyperspectral imager can be accurately known. Use of such projected scenes in a controlled laboratory setting would alleviate expensive field testing of instruments, allow better separation of environmental effects from instrument effects, and enable system-level performance testing and validation of hyperspectral imagers as used with analysis algorithms. For example, known mixtures of relevant endmember spectra could be projected into arbitrary spatial pixels in a hyperspectral imager, enabling tests of how well a full system, consisting of the instrument + calibration + analysis algorithm, performs in unmixing (i.e. de-convolving) the spectra in all pixels. We discuss here the performance of a visible prototype HIP. The technology is readily extendable to the ultraviolet and infrared spectral ranges, and the scenes can be static or dynamic.

Investigation of laser Doppler techniques using the Monte Carlo method

NASA Astrophysics Data System (ADS)

Ruetten, Walter; Gellekum, Thomas; Jessen, Katrin

1995-01-01

Laser Doppler techniques are increasingly used in research and clinical applications to study perfusion phenomena in the skin, yet the influences of changing scattering parameters and geometry on the measure of perfusion are not well explored. To investigate these influences, a simulation program based on the Monte Carlo method was developed, which is capable of determining the Doppler spectra caused by moving red blood cells. The simulation model allows for the definition of arbitrary networks of blood vessels with individual velocities. The volume is represented by a voxel tree with adaptive spatial resolution which contains references to the optical properties and is used to store the location dependent photon fluence determined during the simulation. Two evaluation methods for Doppler spectra from biological tissue described in the literate were investigated with the simulation program. The results obtained suggest that both methods give a measure of perfusion nearly proportional to the velocity of the red blood cells. However, simulations done with different geometries of the blood vessels seem to indicate a nonlinear behavior concerning the concentration of red blood cells in the measurement volume. Nevertheless these simulation results may help in the interpretation of measurements obtained from devices using the investigated evaluation methods.

Measuring and modelling the reflectance spectra of male Swinhoe's pheasant feather barbules

PubMed Central

Lee, Cheng-Chung; Liao, Shih-Fang; Vukusic, Pete

2015-01-01

A range of iridescent colour appearances are presented by male Swinhoe's pheasants' (Lophura swinhoii) mantle feathers. Two distinct regions of the open pennaceous portion of its feathers display particularly conspicuous angle-dependent reflection. A bright blue band appears in one region at normal incidence that spatially shifts to another at higher illumination angles. The two-dimensional photonic crystal-like nanostructures inside the barbules of these two regions are similar. However, this study found that the spatial variation in their colour appearance results from a continuously changing orientation of barbules with respect to the alignment of their associated barb. A multi-layered rigorous coupled-wave analysis approach was used to model the reflections from the identified intra-barbule structures. Well-matched simulated and measured reflectance spectra, at both normal and oblique incidence, support our elucidation of the origin of the bird's distinctive feather colour appearance. PMID:25788537

grid-model: Semi-numerical reionization code

NASA Astrophysics Data System (ADS)

Hutter, Anne

2018-05-01

grid-model computes the time and spatially dependent ionization of neutral hydrogen (HI), neutral (HeI) and singly ionized helium (HeII) in the intergalactic medium (IGM). It accounts for recombinations and provides different descriptions for the photoionization rate that are used to calculate the residual HI fraction in ionized regions. The ionizing emissivity is directly derived from the RT simulation spectra.

Exploring the role of movement in determining the global distribution of marine biomass using a coupled hydrodynamic - Size-based ecosystem model

NASA Astrophysics Data System (ADS)

Watson, James R.; Stock, Charles A.; Sarmiento, Jorge L.

2015-11-01

Modeling the dynamics of marine populations at a global scale - from phytoplankton to fish - is necessary if we are to quantify how climate change and other broad-scale anthropogenic actions affect the supply of marine-based food. Here, we estimate the abundance and distribution of fish biomass using a simple size-based food web model coupled to simulations of global ocean physics and biogeochemistry. We focus on the spatial distribution of biomass, identifying highly productive regions - shelf seas, western boundary currents and major upwelling zones. In the absence of fishing, we estimate the total ocean fish biomass to be ∼ 2.84 ×109 tonnes, similar to previous estimates. However, this value is sensitive to the choice of parameters, and further, allowing fish to move had a profound impact on the spatial distribution of fish biomass and the structure of marine communities. In particular, when movement is implemented the viable range of large predators is greatly increased, and stunted biomass spectra characterizing large ocean regions in simulations without movement, are replaced with expanded spectra that include large predators. These results highlight the importance of considering movement in global-scale ecological models.

Coil combination for receive array spectroscopy: Are data-driven methods superior to methods using computed field maps?

PubMed

Rodgers, Christopher T; Robson, Matthew D

2016-02-01

Combining spectra from receive arrays, particularly X-nuclear spectra with low signal-to-noise ratios (SNRs), is challenging. We test whether data-driven combination methods are better than using computed coil sensitivities. Several combination algorithms are recast into the notation of Roemer's classic formula, showing that they differ primarily in their estimation of coil receive sensitivities. This viewpoint reveals two extensions of the whitened singular-value decomposition (WSVD) algorithm, using temporal or temporal + spatial apodization to improve the coil sensitivities, and thus the combined spectral SNR. Radiofrequency fields from an array were simulated and used to make synthetic spectra. These were combined with 10 algorithms. The combined spectra were then assessed in terms of their SNR. Validation used phantoms and cardiac (31) P spectra from five subjects at 3T. Combined spectral SNRs from simulations, phantoms, and humans showed the same trends. In phantoms, the combined SNR using computed coil sensitivities was lower than with WSVD combination whenever the WSVD SNR was >14 (or >11 with temporal apodization, or >9 with temporal + spatial apodization). These new apodized WSVD methods gave higher SNRs than other data-driven methods. In the human torso, at frequencies ≥49 MHz, data-driven combination is preferable to using computed coil sensitivities. Magn Reson, 2015. © 2015 The Authors. Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. Magn Reson Med 75:473-487, 2016. © 2015 The Authors. Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. © 2015 The Authors. Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine.

Getting It Right Matters: Climate Spectra and Their Estimation

NASA Astrophysics Data System (ADS)

Privalsky, Victor; Yushkov, Vladislav

2018-06-01

In many recent publications, climate spectra estimated with different methods from observed, GCM-simulated, and reconstructed time series contain many peaks at time scales from a few years to many decades and even centuries. However, respective spectral estimates obtained with the autoregressive (AR) and multitapering (MTM) methods showed that spectra of climate time series are smooth and contain no evidence of periodic or quasi-periodic behavior. Four order selection criteria for the autoregressive models were studied and proven sufficiently reliable for 25 time series of climate observations at individual locations or spatially averaged at local-to-global scales. As time series of climate observations are short, an alternative reliable nonparametric approach is Thomson's MTM. These results agree with both the earlier climate spectral analyses and the Markovian stochastic model of climate.

Studying the response of a plastic scintillator to gamma rays using the Geant4 Monte Carlo code.

PubMed

Ghadiri, Rasoul; Khorsandi, Jamshid

2015-05-01

To determine the gamma ray response function of an NE-102 scintillator and to investigate the gamma spectra due to the transport of optical photons, we simulated an NE-102 scintillator using Geant4 code. The results of the simulation were compared with experimental data. Good consistency between the simulation and data was observed. In addition, the time and spatial distributions, along with the energy distribution and surface treatments of scintillation detectors, were calculated. This simulation makes us capable of optimizing the photomultiplier tube (or photodiodes) position to yield the best coupling to the detector. Copyright © 2015 Elsevier Ltd. All rights reserved.

Doppler spectra of airborne ultrasound forward scattered by the rough surface of open channel turbulent water flows.

PubMed

Dolcetti, Giulio; Krynkin, Anton

2017-11-01

Experimental data are presented on the Doppler spectra of airborne ultrasound forward scattered by the rough dynamic surface of an open channel turbulent flow. The data are numerically interpreted based on a Kirchhoff approximation for a stationary random water surface roughness. The results show a clear link between the Doppler spectra and the characteristic spatial and temporal scales of the water surface. The decay of the Doppler spectra is proportional to the velocity of the flow near the surface. At higher Doppler frequencies the measurements show a less steep decrease of the Doppler spectra with the frequency compared to the numerical simulations. A semi-empirical equation for the spectrum of the surface elevation in open channel turbulent flows over a rough bed is provided. The results of this study suggest that the dynamic surface of open channel turbulent flows can be characterized remotely based on the Doppler spectra of forward scattered airborne ultrasound. The method does not require any equipment to be submerged in the flow and works remotely with a very high signal to noise ratio.

Spatially Resolved Mid-IR Spectra from Meteorites; Linking Composition, Crystallographic Orientation and Spectra on the Micro-Scale

NASA Astrophysics Data System (ADS)

Stephen, N. R.

2016-08-01

IR spectroscopy is used to infer composition of extraterrestrial bodies, comparing bulk spectra to databases of separate mineral phases. We extract spatially resolved meteorite-specific spectra from achondrites with respect to zonation and orientation.

Efficient Optical Energy Harvesting in Self-Accelerating Beams

PubMed Central

Bongiovanni, Domenico; Hu, Yi; Wetzel, Benjamin; Robles, Raul A.; Mendoza González, Gregorio; Marti-Panameño, Erwin A.; Chen, Zhigang; Morandotti, Roberto

2015-01-01

We report the experimental observation of energetically confined self-accelerating optical beams propagating along various convex trajectories. We show that, under an appropriate transverse compression of their spatial spectra, these self-accelerating beams can exhibit a dramatic enhancement of their peak intensity and a significant decrease of their transverse expansion, yet retaining both the expected acceleration profile and the intrinsic self-healing properties. We found our experimental results to be in excellent agreement with the numerical simulations. We expect further applications in such contexts where power budget and optimal spatial confinement can be important limiting factors. PMID:26299360

Crack Imaging and Quantification in Aluminum Plates with Guided Wave Wavenumber Analysis Methods

NASA Technical Reports Server (NTRS)

Yu, Lingyu; Tian, Zhenhua; Leckey, Cara A. C.

2015-01-01

Guided wavefield analysis methods for detection and quantification of crack damage in an aluminum plate are presented in this paper. New wavenumber components created by abrupt wave changes at the structural discontinuity are identified in the frequency-wavenumber spectra. It is shown that the new wavenumbers can be used to detect and characterize the crack dimensions. Two imaging based approaches, filter reconstructed imaging and spatial wavenumber imaging, are used to demonstrate how the cracks can be evaluated with wavenumber analysis. The filter reconstructed imaging is shown to be a rapid method to map the plate and any existing damage, but with less precision in estimating crack dimensions; while the spatial wavenumber imaging provides an intensity image of spatial wavenumber values with enhanced resolution of crack dimensions. These techniques are applied to simulated wavefield data, and the simulation based studies show that spatial wavenumber imaging method is able to distinguish cracks of different severities. Laboratory experimental validation is performed for a single crack case to confirm the methods' capabilities for imaging cracks in plates.

High-order harmonic generation driven by inhomogeneous plasmonics fields spatially bounded: influence on the cut-off law

NASA Astrophysics Data System (ADS)

Neyra, E.; Videla, F.; Ciappina, M. F.; Pérez-Hernández, J. A.; Roso, L.; Lewenstein, M.; Torchia, G. A.

2018-03-01

We study high-order harmonic generation (HHG) in model atoms driven by plasmonic-enhanced fields. These fields result from the illumination of plasmonic nanostructures by few-cycle laser pulses. We demonstrate that the spatial inhomogeneous character of the laser electric field, in a form of Gaussian-shaped functions, leads to an unexpected relationship between the HHG cutoff and the laser wavelength. Precise description of the spatial form of the plasmonic-enhanced field allows us to predict this relationship. We combine the numerical solutions of the time-dependent Schrödinger equation (TDSE) with the plasmonic-enhanced electric fields obtained from 3D finite element simulations. We additionally employ classical simulations to supplement the TDSE outcomes and characterize the extended HHG spectra by means of their associated electron trajectories. A proper definition of the spatially inhomogeneous laser electric field is instrumental to accurately describe the underlying physics of HHG driven by plasmonic-enhanced fields. This characterization opens up new perspectives for HHG control with various experimental nano-setups.

The dimension of attractors underlying periodic turbulent Poiseuille flow

NASA Technical Reports Server (NTRS)

Keefe, Laurence; Moin, Parviz; Kim, John

1992-01-01

A lower bound on the Liapunov dimenison, D-lambda, of the attractor underlying turbulent, periodic Poiseuille flow at a pressure-gradient Reynolds number of 3200 is calculated, on the basis of a coarse-grained (16x33x8) numerical solution, to be approximately 352. Comparison of Liapunov exponent spectra from this and a higher-resolution (16x33x16) simulation on the same spatial domain shows these spectra to have a universal shape when properly scaled. On the basis of these scaling properties, and a partial exponent spectrum from a still higher-resolution (32x33x32) simulation, it is argued that the actual dimension of the attractor underlying motion of the given computational domain is approximately 780. It is suggested that this periodic turbulent shear flow is deterministic chaos, and that a strange attractor does underly solutions to the Navier-Stokes equations in such flows.

Variations in energy spectra and water-to-material stopping-power ratios in three-dimensional conformal and intensity-modulated photon fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jang, Si Young; Liu, H. Helen; Mohan, Radhe

Because of complex dose distributions and dose gradients that are created in three-dimensional conformal radiotherapy (3D-CRT) and intensity-modulated radiation therapy (IMRT), photon- and electron-energy spectra might change significantly with spatial locations and doses. This study examined variations in photon- and electron-energy spectra in 3D-CRT and IMRT photon fields. The effects of spectral variations on water-to-material stopping-power ratios used in Monte Carlo treatment planning systems and the responses of energy-dependent dosimeters, such as thermoluminescent dosimeters (TLDs) and radiographic films were further studied. The EGSnrc Monte Carlo code was used to simulate megavoltage 3D-CRT and IMRT photon fields. The photon- and electron-energymore » spectra were calculated in 3D water phantoms and anthropomorphic phantoms based on the fluence scored in voxel grids. We then obtained the water-to-material stopping-power ratios in the local voxels using the Spencer-Attix cavity theory. Changes in the responses of films and TLDs were estimated based on the calculated local energy spectra and published data on the dosimeter energy dependency. Results showed that the photon-energy spectra strongly depended on spatial positions and doses in both the 3D-CRT and IMRT fields. The relative fraction of low-energy photons (<100 keV) increased inversely with the photon dose in low-dose regions of the fields. A similar but smaller effect was observed for electrons in the phantoms. The maximum variation of the water-to-material stopping-power ratio over the range of calculated dose for both 3D-CRT and IMRT was negligible (<1.0%) for ICRU tissue, cortical bone, and soft bone and less than 3.6% for dry air and lung. Because of spectral softening at low doses, radiographic films in the phantoms could over-respond to dose by more than 30%, whereas the over-response of TLDs was less than 10%. Thus, spatial variations of the photon- and electron-energy spectra should be considered as important factors in 3D-CRT and IMRT dosimetry.« less

Advanced LWIR hyperspectral sensor for on-the-move proximal detection of liquid/solid contaminants on surfaces

NASA Astrophysics Data System (ADS)

Giblin, Jay P.; Dixon, John; Dupuis, Julia R.; Cosofret, Bogdan R.; Marinelli, William J.

2017-05-01

Sensor technologies capable of detecting low vapor pressure liquid surface contaminants, as well as solids, in a noncontact fashion while on-the-move continues to be an important need for the U.S. Army. In this paper, we discuss the development of a long-wave infrared (LWIR, 8-10.5 μm) spatial heterodyne spectrometer coupled with an LWIR illuminator and an automated detection algorithm for detection of surface contaminants from a moving vehicle. The system is designed to detect surface contaminants by repetitively collecting LWIR reflectance spectra of the ground. Detection and identification of surface contaminants is based on spectral correlation of the measured LWIR ground reflectance spectra with high fidelity library spectra and the system's cumulative binary detection response from the sampled ground. We present the concepts of the detection algorithm through a discussion of the system signal model. In addition, we present reflectance spectra of surfaces contaminated with a liquid CWA simulant, triethyl phosphate (TEP), and a solid simulant, acetaminophen acquired while the sensor was stationary and on-the-move. Surfaces included CARC painted steel, asphalt, concrete, and sand. The data collected was analyzed to determine the probability of detecting 800 μm diameter contaminant particles at a 0.5 g/m2 areal density with the SHSCAD traversing a surface.

Spatially and momentum resolved energy electron loss spectra from an ultra-thin PrNiO{sub 3} layer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kinyanjui, M. K., E-mail: michael.kinyanjui@uni-ulm.de; Kaiser, U.; Benner, G.

2015-05-18

We present an experimental approach which allows for the acquisition of spectra from ultra-thin films at high spatial, momentum, and energy resolutions. Spatially and momentum (q) resolved electron energy loss spectra have been obtained from a 12 nm ultra-thin PrNiO{sub 3} layer using a nano-beam electron diffraction based approach which enabled the acquisition of momentum resolved spectra from individual, differently oriented nano-domains and at different positions of the PrNiO{sub 3} thin layer. The spatial and wavelength dependence of the spectral excitations are obtained and characterized after the analysis of the experimental spectra using calculated dielectric and energy loss functions. The presentedmore » approach makes a contribution towards obtaining momentum-resolved spectra from nanostructures, thin film, heterostructures, surfaces, and interfaces.« less

Spatiotemporal correlation structure of the Earth's surface temperature

NASA Astrophysics Data System (ADS)

Fredriksen, Hege-Beate; Rypdal, Kristoffer; Rypdal, Martin

2015-04-01

We investigate the spatiotemporal temperature variability for several gridded instrumental and climate model data sets. The temporal variability is analysed by estimating the power spectral density and studying the differences between local and global temperatures, land and sea, and among local temperature records at different locations. The spatiotemporal correlation structure is analysed through cross-spectra that allow us to compute frequency-dependent spatial autocorrelation functions (ACFs). Our results are then compared to theoretical spectra and frequency-dependent spatial ACFs derived from a fractional stochastic-diffusive energy balance model (FEBM). From the FEBM we expect both local and global temperatures to have a long-range persistent temporal behaviour, and the spectral exponent (β) is expected to increase by a factor of two when going from local to global scales. Our comparison of the average local spectrum and the global spectrum shows good agreement with this model, although the FEBM has so far only been studied for a pure land planet and a pure ocean planet, respectively, with no seasonal forcing. Hence it cannot capture the substantial variability among the local spectra, in particular between the spectra for land and sea, and for equatorial and non-equatorial temperatures. Both models and observation data show that land temperatures in general have a low persistence, while sea surface temperatures show a higher, and also more variable degree of persistence. Near the equator the spectra deviate from the power-law shape expected from the FEBM. Instead we observe large variability at time scales of a few years due to ENSO, and a flat spectrum at longer time scales, making the spectrum more reminiscent of that of a red noise process. From the frequency-dependent spatial ACFs we observe that the spatial correlation length increases with increasing time scale, which is also consistent with the FEBM. One consequence of this is that longer-lasting structures must also be wider in space. The spatial correlation length is also observed to be longer for land than for sea. The climate model simulations studied are mainly CMIP5 control runs of length 500-1000 yr. On time scales up to several centuries we do not observe that the difference between the local and global spectral exponents vanish. This also follows from the FEBM and shows that the dynamics is spatiotemporal (not just temporal) even on these time scales.

Mapping iron oxides and the color of Australian soil using visible-near-infrared reflectance spectra

NASA Astrophysics Data System (ADS)

Viscarra Rossel, R. A.; Bui, E. N.; de Caritat, P.; McKenzie, N. J.

2010-12-01

Iron (Fe) oxide mineralogy in most Australian soils is poorly characterized, even though Fe oxides play an important role in soil function. Fe oxides reflect the conditions of pH, redox potential, moisture, and temperature in the soil environment. The strong pigmenting effect of Fe oxides gives most soils their color, which is largely a reflection of the soil's Fe mineralogy. Visible-near-infrared (vis-NIR) spectroscopy can be used to identify and measure the abundance of certain Fe oxides in soil, and the visible range can be used to derive tristimuli soil color information. The aims of this paper are (1) to measure the abundance of hematite and goethite in Australian soils from their vis-NIR spectra, (2) to compare these results to measurements of soil color, and (3) to describe the spatial variability of hematite, goethite, and soil color and map their distribution across Australia. We measured the spectra of 4606 surface soil samples from across Australia using a vis-NIR spectrometer with a wavelength range of 350-2500 nm. We determined the Fe oxide abundance for each sample using the diagnostic absorption features of hematite (near 880 nm) and goethite (near 920 nm) and derived a normalized iron oxide difference index (NIODI) to better discriminate between them. The NIODI was generalized across Australia with its spatial uncertainty using sequential indicator simulation, which resulted in a map of the probability of the occurrence of hematite and goethite. We also derived soil RGB color from the spectra and mapped its distribution and uncertainty across the country using sequential Gaussian simulations. The simulated RGB color values were made into a composite true color image and were also converted to Munsell hue, value, and chroma. These color maps were compared to the map of the NIODI, and both were used to interpret our results. The work presented here was validated by randomly splitting the data into training and test data sets, as well as by comparing our results to existing studies on the distribution of Fe oxides in Australian soils.

Convection- and SASI-driven flows in parametrized models of core-collapse supernova explosions

DOE PAGES

Endeve, E.; Cardall, C. Y.; Budiardja, R. D.; ...

2016-01-21

We present initial results from three-dimensional simulations of parametrized core-collapse supernova (CCSN) explosions obtained with our astrophysical simulation code General Astrophysical Simulation System (GenASIS). We are interested in nonlinear flows resulting from neutrino-driven convection and the standing accretion shock instability (SASI) in the CCSN environment prior to and during the explosion. By varying parameters in our model that control neutrino heating and shock dissociation, our simulations result in convection-dominated and SASI-dominated evolution. We describe this initial set of simulation results in some detail. To characterize the turbulent flows in the simulations, we compute and compare velocity power spectra from convection-dominatedmore » and SASI-dominated (both non-exploding and exploding) models. When compared to SASI-dominated models, convection-dominated models exhibit significantly more power on small spatial scales.« less

Detection of thermal gradients through fiber-optic Chirped Fiber Bragg Grating (CFBG): Medical thermal ablation scenario

NASA Astrophysics Data System (ADS)

Korganbayev, Sanzhar; Orazayev, Yerzhan; Sovetov, Sultan; Bazyl, Ali; Schena, Emiliano; Massaroni, Carlo; Gassino, Riccardo; Vallan, Alberto; Perrone, Guido; Saccomandi, Paola; Arturo Caponero, Michele; Palumbo, Giovanna; Campopiano, Stefania; Iadicicco, Agostino; Tosi, Daniele

2018-03-01

In this paper, we describe a novel method for spatially distributed temperature measurement with Chirped Fiber Bragg Grating (CFBG) fiber-optic sensors. The proposed method determines the thermal profile in the CFBG region from demodulation of the CFBG optical spectrum. The method is based on an iterative optimization that aims at minimizing the mismatch between the measured CFBG spectrum and a CFBG model based on coupled-mode theory (CMT), perturbed by a temperature gradient. In the demodulation part, we simulate different temperature distribution patterns with Monte-Carlo approach on simulated CFBG spectra. Afterwards, we obtain cost function that minimizes difference between measured and simulated spectra, and results in final temperature profile. Experiments and simulations have been carried out first with a linear gradient, demonstrating a correct operation (error 2.9 °C); then, a setup has been arranged to measure the temperature pattern on a 5-cm long section exposed to medical laser thermal ablation. Overall, the proposed method can operate as a real-time detection technique for thermal gradients over 1.5-5 cm regions, and turns as a key asset for the estimation of thermal gradients at the micro-scale in biomedical applications.

Diagnosing the plasma nonuniformity in an iron opacity experiment by spatially resolved Al 1s-2p absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Xiaoding; Research Center of Laser Fusion, P. O. Box 919-986, Mianyang 621900; Zhang Jiyan

Generating a well-characterized hot-dense sample is of great importance to high quality opacity measurements. In this paper, we report on an experimental investigation of the plasma nonuniformity in a radiatively heated iron opacity sample by spatially resolved Al 1s-2p absorption spectroscopy. The iron sample was tamped by plastic at both sides and was heated by thermal x-ray radiation generated in a gold Hohlraum, and an Al layer attached to it was used as a tracer for temperature diagnosis. Spatially resolved 1s-2p transition absorption spectra of the Al tracer were measured by the technique of point-projection-spectroscopy, and temperatures in the samplemore » were obtained by comparing the measured spectra with detailed-term-accounting model calculations, with the density of the sample deduced using a combination of side-on radiography and radiative hydrodynamic simulation. The results showed the existence of axial temperature nonuniformity in the sample, and these temperature variations have been used to explain the shift of iron 2p-3d transition absorption feature along the axial direction of the Hohlraum used to heat the sample successfully.« less

Connecting Returned Apollo Soils and Remote Sensing: Application to the Diviner Lunar Radiometer

NASA Technical Reports Server (NTRS)

Greenhagen, B. T.; DonaldsonHanna, K. L.; Thomas, I. R.; Bowles, N. E.; Allen, Carlton C.; Pieters, C. M.; Paige, D. A.

2014-01-01

The Diviner Lunar Radiometer, onboard NASA's Lunar Reconnaissance Orbiter, has produced the first global, high resolution, thermal infrared observations of an airless body. The Moon, which is the most accessible member of this most abundant class of solar system objects, is also the only body for which we have extraterrestrial samples with known spatial context, returned Apollo samples. Here we present the results of a comprehensive study to reproduce an accurate simulated lunar environment, evaluate the most appropriate sample and measurement conditions, collect thermal infrared spectra of a representative suite of Apollo soils, and correlate them with Diviner observations of the lunar surface. It has been established previously that thermal infrared spectra measured in simulated lunar environment (SLE) are significantly altered from spectra measured under terrestrial or martian conditions. The data presented here were collected at the University of Oxford Simulated Lunar Environment Chamber (SLEC). In SLEC, we simulate the lunar environment by: (1) pumping the chamber to vacuum pressures (less than 10-4 mbar) sufficient to simulate lunar heat transport processes within the sample, (2) cooling the chamber with liquid nitrogen to simulate radiation to the cold space environment, and (3) heating the samples with heaters and lamp to set-up thermal gradients similar to those experienced in the upper hundreds of microns of the lunar surface. We then conducted a comprehensive suite of experiments using different sample preparation and heating conditions on Apollo soils 15071 (maria) and 67701 (highland) and compared the results to Diviner noontime data to select the optimal experimental conditions. This study includes thermal infrared SLE measurements of 10084 (A11 - LM), 12001 (A12 - LM), 14259 (A14 - LM), 15071 (A15 - S1), 15601 (A15 - S9a), 61141 (A16 - S1), 66031 (A16 - S6), 67701 (A16 - S11), and 70181 (A17 - LM). The Diviner dataset includes all six Apollo sites at approximately 200 m spatial resolution We find that analyses of Diviner observations of individual sampling stations and SLE measurements returned Apollo soils show good agreement, while comparisons to thermal infrared reflectance under ambient conditions do not agree well, which underscores the need for SLE measurements and validates the Diviner compositional measurement technique.

Archetypal Analysis for Sparse Representation-Based Hyperspectral Sub-Pixel Quantification

NASA Astrophysics Data System (ADS)

Drees, L.; Roscher, R.

2017-05-01

This paper focuses on the quantification of land cover fractions in an urban area of Berlin, Germany, using simulated hyperspectral EnMAP data with a spatial resolution of 30m×30m. For this, sparse representation is applied, where each pixel with unknown surface characteristics is expressed by a weighted linear combination of elementary spectra with known land cover class. The elementary spectra are determined from image reference data using simplex volume maximization, which is a fast heuristic technique for archetypal analysis. In the experiments, the estimation of class fractions based on the archetypal spectral library is compared to the estimation obtained by a manually designed spectral library by means of reconstruction error, mean absolute error of the fraction estimates, sum of fractions and the number of used elementary spectra. We will show, that a collection of archetypes can be an adequate and efficient alternative to the spectral library with respect to mentioned criteria.

Ground motion simulation for the 23 August 2011, Mineral, Virginia earthquake using physics-based and stochastic broadband methods

USGS Publications Warehouse

Sun, Xiaodan; Hartzell, Stephen; Rezaeian, Sanaz

2015-01-01

Three broadband simulation methods are used to generate synthetic ground motions for the 2011 Mineral, Virginia, earthquake and compare with observed motions. The methods include a physics‐based model by Hartzell et al. (1999, 2005), a stochastic source‐based model by Boore (2009), and a stochastic site‐based model by Rezaeian and Der Kiureghian (2010, 2012). The ground‐motion dataset consists of 40 stations within 600 km of the epicenter. Several metrics are used to validate the simulations: (1) overall bias of response spectra and Fourier spectra (from 0.1 to 10 Hz); (2) spatial distribution of residuals for GMRotI50 peak ground acceleration (PGA), peak ground velocity, and pseudospectral acceleration (PSA) at various periods; (3) comparison with ground‐motion prediction equations (GMPEs) for the eastern United States. Our results show that (1) the physics‐based model provides satisfactory overall bias from 0.1 to 10 Hz and produces more realistic synthetic waveforms; (2) the stochastic site‐based model also yields more realistic synthetic waveforms and performs superiorly for frequencies greater than about 1 Hz; (3) the stochastic source‐based model has larger bias at lower frequencies (<0.5  Hz) and cannot reproduce the varying frequency content in the time domain. The spatial distribution of GMRotI50 residuals shows that there is no obvious pattern with distance in the simulation bias, but there is some azimuthal variability. The comparison between synthetics and GMPEs shows similar fall‐off with distance for all three models, comparable PGA and PSA amplitudes for the physics‐based and stochastic site‐based models, and systematic lower amplitudes for the stochastic source‐based model at lower frequencies (<0.5  Hz).

Biogeochemistry and Spatial Distribution of the Microbial-Mineral Interface Using I2LD-FTMS

NASA Astrophysics Data System (ADS)

Scott, J. R.; Kauffman, M. E.; Kauffman, M. E.; Tremblay, P. L.

2001-12-01

Previous studies indicate that biogeochemistry can vary within individual mineral specimens in contact with microorganisms. These same studies have shown that microcosms containing a mixture of minerals simulating a heterogeneous geologic matrix do not yield the same results as the naturally occurring rock. Therefore, it is of utmost importance to develop analytical tools that can provide spatially correlative biogeochemical data of the microbial-mineral interface within naturally occurring geologic matrices. Imaging internal laser desorption Fourier transform mass spectrometry (I2LD-FTMS) can provide elemental and molecular information of the microbial-mineral interface at a spatial resolution limited only by the optical diffraction limit of the final focusing lens (down to 2 μ m). Additionally, the I2LD-FTMS used in this study has exceptional reproducibility, which can provide successive mapping sequences for depth-profiling studies. Basalt core samples, taken from the Snake River Plain Aquifer in southeastern Idaho, were mapped prior to, and after, exposure to a bacterial culture. The bacteria-basalt interface spectra were collected using the I2LD-FTMS at the INEEL. Mass spectra were recorded over a mass-to-charge range of 30-2500 Da with an average peak resolution of 15,000 using 10 μ m spots. Two-dimensional maps were constructed depicting the spatial distribution of the minerals within the basalt as well as the spatial distribution of the bacteria on the basalt surface. This represents the first reported application of I2LD-FTMS in the field of biogeochemistry.

Excited State Chemistry in the Free Stream of the NASA IHF Arc Jet Facility Observed by Emission Spectroscopy

NASA Technical Reports Server (NTRS)

Winter, Michael W.; Prabhu, Dinesh K.

2011-01-01

Spectroscopic measurements of non-equilibrium emission were made in the free stream of the 60 megawatts Interaction Heating Facility at NASA Ames Research Center. In the visible near infrared wavelength region, the most prominent emission was from molecular N2, and in the ultra violet region, the spectra were dominated by emission from molecular NO. The only atomic lines observed were those of copper (an erosion product of the electrodes). The bands of the 1st Positive system of N2 (if B is true then A is true) differed significantly from spectra computed spectra assuming only thermal excitation, suggesting overpopulation of the high vibrational states of the B state of N2. Populations of these high vibrational levels (peaking at v (sub upper) equals 13) of the N2 B state were determined by scaling simulated spectra; calculations were performed for each upper vibrational state separately. The experimental-theoretical procedure was repeated for several radial positions away from the nozzle axis to obtain spatial distributions of the upper state populations; rotational symmetry of the flow was assumed in simulations. The overpopulation of the high vibrational levels has been interpreted as the effect of inverse pre-dissociation of neutral atoms in the N2 A state, which populates the N2 B state through a level crossing process at v (sub upper) is greater than 10.

Modeling the Lyα Forest in Collisionless Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorini, Daniele; Oñorbe, José; Lukić, Zarija

2016-08-11

Cosmological hydrodynamic simulations can accurately predict the properties of the intergalactic medium (IGM), but only under the condition of retaining the high spatial resolution necessary to resolve density fluctuations in the IGM. This resolution constraint prohibits simulating large volumes, such as those probed by BOSS and future surveys, like DESI and 4MOST. To overcome this limitation, we present in this paper "Iteratively Matched Statistics" (IMS), a novel method to accurately model the Lyα forest with collisionless N-body simulations, where the relevant density fluctuations are unresolved. We use a small-box, high-resolution hydrodynamic simulation to obtain the probability distribution function (PDF) andmore » the power spectrum of the real-space Lyα forest flux. These two statistics are iteratively mapped onto a pseudo-flux field of an N-body simulation, which we construct from the matter density. We demonstrate that our method can reproduce the PDF, line of sight and 3D power spectra of the Lyα forest with good accuracy (7%, 4%, and 7% respectively). We quantify the performance of the commonly used Gaussian smoothing technique and show that it has significantly lower accuracy (20%–80%), especially for N-body simulations with achievable mean inter-particle separations in large-volume simulations. Finally, in addition, we show that IMS produces reasonable and smooth spectra, making it a powerful tool for modeling the IGM in large cosmological volumes and for producing realistic "mock" skies for Lyα forest surveys.« less

MODELING THE Ly α FOREST IN COLLISIONLESS SIMULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorini, Daniele; Oñorbe, José; Hennawi, Joseph F.

2016-08-20

Cosmological hydrodynamic simulations can accurately predict the properties of the intergalactic medium (IGM), but only under the condition of retaining the high spatial resolution necessary to resolve density fluctuations in the IGM. This resolution constraint prohibits simulating large volumes, such as those probed by BOSS and future surveys, like DESI and 4MOST. To overcome this limitation, we present “Iteratively Matched Statistics” (IMS), a novel method to accurately model the Ly α forest with collisionless N -body simulations, where the relevant density fluctuations are unresolved. We use a small-box, high-resolution hydrodynamic simulation to obtain the probability distribution function (PDF) and themore » power spectrum of the real-space Ly α forest flux. These two statistics are iteratively mapped onto a pseudo-flux field of an N -body simulation, which we construct from the matter density. We demonstrate that our method can reproduce the PDF, line of sight and 3D power spectra of the Ly α forest with good accuracy (7%, 4%, and 7% respectively). We quantify the performance of the commonly used Gaussian smoothing technique and show that it has significantly lower accuracy (20%–80%), especially for N -body simulations with achievable mean inter-particle separations in large-volume simulations. In addition, we show that IMS produces reasonable and smooth spectra, making it a powerful tool for modeling the IGM in large cosmological volumes and for producing realistic “mock” skies for Ly α forest surveys.« less

Monte Carlo simulation of x-ray spectra in diagnostic radiology and mammography using MCNP4C

NASA Astrophysics Data System (ADS)

Ay, M. R.; Shahriari, M.; Sarkar, S.; Adib, M.; Zaidi, H.

2004-11-01

The general purpose Monte Carlo N-particle radiation transport computer code (MCNP4C) was used for the simulation of x-ray spectra in diagnostic radiology and mammography. The electrons were transported until they slow down and stop in the target. Both bremsstrahlung and characteristic x-ray production were considered in this work. We focus on the simulation of various target/filter combinations to investigate the effect of tube voltage, target material and filter thickness on x-ray spectra in the diagnostic radiology and mammography energy ranges. The simulated x-ray spectra were compared with experimental measurements and spectra calculated by IPEM report number 78. In addition, the anode heel effect and off-axis x-ray spectra were assessed for different anode angles and target materials and the results were compared with EGS4-based Monte Carlo simulations and measured data. Quantitative evaluation of the differences between our Monte Carlo simulated and comparison spectra was performed using student's t-test statistical analysis. Generally, there is a good agreement between the simulated x-ray and comparison spectra, although there are systematic differences between the simulated and reference spectra especially in the K-characteristic x-rays intensity. Nevertheless, no statistically significant differences have been observed between IPEM spectra and the simulated spectra. It has been shown that the difference between MCNP simulated spectra and IPEM spectra in the low energy range is the result of the overestimation of characteristic photons following the normalization procedure. The transmission curves produced by MCNP4C have good agreement with the IPEM report especially for tube voltages of 50 kV and 80 kV. The systematic discrepancy for higher tube voltages is the result of systematic differences between the corresponding spectra.

Raman Spectroscopic Detection for Simulants of Chemical Warfare Agents Using a Spatial Heterodyne Spectrometer.

PubMed

Hu, Guangxiao; Xiong, Wei; Luo, Haiyan; Shi, Hailiang; Li, Zhiwei; Shen, Jing; Fang, Xuejing; Xu, Biao; Zhang, Jicheng

2018-01-01

Raman spectroscopic detection is one of the suitable methods for the detection of chemical warfare agents (CWAs) and simulants. Since the 1980s, many researchers have been dedicated to the research of chemical characteristic of CWAs and simulants and instrumental improvement for their analysis and detection. The spatial heterodyne Raman spectrometer (SHRS) is a new developing instrument for Raman detection that appeared in 2011. It is already well-known that SHRS has the characteristics of high spectral resolution, a large field-of-view, and high throughput. Thus, it is inherently suitable for the analysis and detection of these toxic chemicals and simulants. The in situ and standoff detection of some typical simulants of CWAs, such as dimethyl methylphosphonate (DMMP), diisopropyl methylphosphonate (DIMP), triethylphosphate (TEP), diethyl malonate (DEM), methyl salicylate (MES), 2-chloroethyl ethyl sulfide (CEES), and malathion, were tried. The achieved results show that SHRS does have the ability of in situ analysis or standoff detection for simulants of CWAs. When the laser power was set to as low as 26 mW, the SHRS still has a signal-to-noise ratio higher than 5 in in situ detection. The standoff Raman spectra detection of CWAs simulants was realized at a distance of 11 m. The potential feasibility of standoff detection of SHRS for CWAs simulants has been proved.

Non-LTE CO, revisited

NASA Technical Reports Server (NTRS)

Ayres, Thomas R.; Wiedemann, Gunter R.

1989-01-01

A more extensive and detailed non-LTE simulation of the Delta v = 1 bands of CO than attempted previously is reported. The equations of statistical equilibrium are formulated for a model molecule containing 10 bound vibrational levels, each split into 121 rotational substates and connected by more than 1000 radiative transitions. Solutions are obtained for self-consistent populations and radiation fields by iterative application of the 'Lambda-operator' to an initial LTE distribution. The formalism is used to illustrate models of the sun and Arcturus. For the sun, negligible departures from LTE are found in either a theoretical radiative-equilibrium photosphere with outwardly falling temperatures in its highest layers or in a semiempirical hot chromosphere that reproduces the spatially averaged emission cores of Ca II H and K. The simulations demonstrate that the puzzling 'cool cores' of the CO Delta V = 1 bands observed in limb spectra of the sun and in flux spectra of Arcturus cannot be explained simply by non-LTE scattering effects.

Evolution of complex organic molecules in hot molecular cores. Synthetic spectra at (sub-)mm wavebands

NASA Astrophysics Data System (ADS)

Choudhury, R.; Schilke, P.; Stéphan, G.; Bergin, E.; Möller, T.; Schmiedeke, A.; Zernickel, A.

2015-03-01

Context. Hot molecular cores (HMCs) are intermediate stages of high-mass star formation and are also known for their rich chemical reservoirs and emission line spectra at (sub-)mm wavebands. Complex organic molecules (COMs) such as methanol (CH3OH), ethanol (C2H5OH), dimethyl ether (CH3OCH3), and methyl formate (HCOOCH3) produce most of these observed lines. The observed spectral feature of HMCs such as total number of emission lines and associated line intensities are also found to vary with evolutionary stages. Aims: We aim to investigate the spectral evolution of these COMs to explore the initial evolutionary stages of high-mass star formation including HMCs. Methods: We developed various 3D models for HMCs guided by the evolutionary scenarios proposed by recent empirical and modeling studies. We then investigated the spatio-temporal variation of temperature and molecular abundances in HMCs by consistently coupling gas-grain chemical evolution with radiative transfer calculations. We explored the effects of varying physical conditions on molecular abundances including density distribution and luminosity evolution of the central protostar(s) among other parameters. Finally, we simulated the synthetic spectra for these models at different evolutionary timescales to compare with observations. Results: Temperature has a profound effect on the formation of COMs through the depletion and diffusion on grain surface to desorption and further gas-phase processing. The time-dependent temperature structure of the hot core models provides a realistic framework for investigating the spatial variation of ice mantle evaporation as a function of evolutionary timescales. We find that a slightly higher value (15 K) than the canonical dark cloud temperature (10 K) provides a more productive environment for COM formation on grain surface. With increasing protostellar luminosity, the water ice evaporation font (~100 K) expands and the spatial distribution of gas phase abundances of these COMs also spreads out. We calculated the temporal variation of the radial profiles of these COMs for different hot core models. These profiles resemble the so-called jump profiles with relative abundances higher than 10-9 within the evaporation font will furthermore be useful to model the observed spectra of hot cores. We present the simulated spectra of these COMs for different hot core models at various evolutionary timescales. A qualitative comparison of the simulated and observed spectra suggests that these self-consistent hot core models can reproduce the notable trends in hot core spectral variation within the typical hot core timescales of 105 year. These models predict that the spatial distribution of various emission line maps will also expand with evolutionary time; this feature can be used to constrain the relative desorption energies of the molecules that mainly form on the grain surface and return to the gas phase via thermal desorption. The detailed modeling of the thermal structure of hot cores with similar masses along with the characterization of the desorption energies of different molecules can be used to constrain the luminosity evolution of the central protostars. The model predictions can be compared with high resolution observation that can probe scales of a few thousand AU in high-mass star forming regions such as from Atacama Large Millimeter/submillimeter Array (ALMA). We used a spectral fitting method to analyze the simulated spectra and find that it significantly underestimates some of the physical parameters such as temperature. The coupling of chemical evolution with radiative transfer models will be particularly useful to decipher the physical structure of hot cores and also to constrain the initial evolutionary stages of high-mass star formation. Appendices are available in electronic form at http://www.aanda.org

Fast-ion D(alpha) measurements and simulations in DIII-D

NASA Astrophysics Data System (ADS)

Luo, Yadong

The fast-ion Dalpha diagnostic measures the Doppler-shifted Dalpha light emitted by neutralized fast ions. For a favorable viewing geometry, the bright interferences from beam neutrals, halo neutrals, and edge neutrals span over a small wavelength range around the Dalpha rest wavelength and are blocked by a vertical bar at the exit focal plane of the spectrometer. Background subtraction and fitting techniques eliminate various contaminants in the spectrum. Fast-ion data are acquired with a time evolution of ˜1 ms, spatial resolution of ˜5 cm, and energy resolution of ˜10 keV. A weighted Monte Carlo simulation code models the fast-ion Dalpha spectra based on the fast-ion distribution function from other sources. In quiet plasmas, the spectral shape is in excellent agreement and absolute magnitude also has reasonable agreement. The fast-ion D alpha signal has the expected dependencies on plasma and neutral beam parameters. The neutral particle diagnostic and neutron diagnostic corroborate the fast-ion Dalpha measurements. The relative spatial profile is in agreement with the simulated profile based on the fast-ion distribution function from the TRANSP analysis code. During ion cyclotron heating, fast ions with high perpendicular energy are accelerated, while those with low perpendicular energy are barely affected. The spatial profile is compared with the simulated profiles based on the fast-ion distribution functions from the CQL Fokker-Planck code. In discharges with Alfven instabilities, both the spatial profile and spectral shape suggests that fast ions are redistributed. The flattened fast-ion Dalpha profile is in agreement with the fast-ion pressure profile.

Molecular alignment dependent electron interference in attosecond ultraviolet photoionization

PubMed Central

Yuan, Kai-Jun; Bandrauk, André D.

2015-01-01

We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic H2+ show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented. PMID:26798785

Spatial variations in annual cycles of body-size spectra of planktonic ciliates and their environmental drivers in marine ecosystems.

PubMed

Xu, Henglong; Jiang, Yong; Xu, Guangjian

2016-11-15

Body-size spectra has proved to be a useful taxon-free resolution to summarize a community structure for bioassessment. The spatial variations in annual cycles of body-size spectra of planktonic ciliates and their environmental drivers were studied based on an annual dataset. Samples were biweekly collected at five stations in a bay of the Yellow Sea, northern China during a 1-year cycle. Based on a multivariate approach, the second-stage analysis, it was shown that the annual cycles of the body-size spectra were significantly different among five sampling stations. Correlation analysis demonstrated that the spatial variations in the body-size spectra were significantly related to changes of environmental conditions, especially dissolved nitrogen, alone or in combination with salinity and dissolve oxygen. Based on results, it is suggested that the nutrients may be the environmental drivers to shape the spatial variations in annual cycles of planktonic ciliates in terms of body-size spectra in marine ecosystems. Copyright © 2016 Elsevier Ltd. All rights reserved.

A High-Resolution Capability for Large-Eddy Simulation of Jet Flows

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2011-01-01

A large-eddy simulation (LES) code that utilizes high-resolution numerical schemes is described and applied to a compressible jet flow. The code is written in a general manner such that the accuracy/resolution of the simulation can be selected by the user. Time discretization is performed using a family of low-dispersion Runge-Kutta schemes, selectable from first- to fourth-order. Spatial discretization is performed using central differencing schemes. Both standard schemes, second- to twelfth-order (3 to 13 point stencils) and Dispersion Relation Preserving schemes from 7 to 13 point stencils are available. The code is written in Fortran 90 and uses hybrid MPI/OpenMP parallelization. The code is applied to the simulation of a Mach 0.9 jet flow. Four-stage third-order Runge-Kutta time stepping and the 13 point DRP spatial discretization scheme of Bogey and Bailly are used. The high resolution numerics used allows for the use of relatively sparse grids. Three levels of grid resolution are examined, 3.5, 6.5, and 9.2 million points. Mean flow, first-order turbulent statistics and turbulent spectra are reported. Good agreement with experimental data for mean flow and first-order turbulent statistics is shown.

Spatial structure of directional wave spectra in hurricanes

NASA Astrophysics Data System (ADS)

Esquivel-Trava, Bernardo; Ocampo-Torres, Francisco J.; Osuna, Pedro

2015-01-01

The spatial structure of the wave field during hurricane conditions is studied using the National Data Buoy Center directional wave buoy data set from the Caribbean Sea and the Gulf of Mexico. The buoy information, comprising the directional wave spectra during the passage of several hurricanes, was referenced to the center of the hurricane using the path of the hurricane, the propagation velocity, and the radius of the maximum winds. The directional wave spectra were partitioned into their main components to quantify the energy corresponding to the observed wave systems and to distinguish between wind-sea and swell. The findings are consistent with those found using remote sensing data (e.g., Scanning Radar Altimeter data). Based on the previous work, the highest waves are found in the right forward quadrant of the hurricane, where the spectral shape tends to become uni-modal, in the vicinity of the region of maximum winds. More complex spectral shapes are observed in distant regions at the front of and in the rear quadrants of the hurricane, where there is a tendency of the spectra to become bi- and tri-modal. The dominant waves generally propagate at significant angles to the wind direction, except in the regions next to the maximum winds of the right quadrants. Evidence of waves generated by concentric eyewalls associated with secondary maximum winds was also found. The frequency spectra display some of the characteristics of the JONSWAP spectrum adjusted by Young (J Geophys Res 111:8020, 2006); however, at the spectral peak, the similarity with the Pierson-Moskowitz spectrum is clear. These results establish the basis for the use in assessing the ability of numerical models to simulate the wave field in hurricanes.

Fully Resolved Simulations of Particle-Bed-Turbulence Interactions in Oscillatory Flows

NASA Astrophysics Data System (ADS)

Apte, S.; Ghodke, C.

2017-12-01

Particle-resolved direct numerical simulations (DNS) are performed to investigate the behavior of an oscillatory flow field over a bed of closely packed fixed spherical particles for a range of Reynolds numbers in transitional and rough turbulent flow regime. Presence of roughness leads to a substantial modification of the underlying boundary layer mechanism resulting in increased bed shear stress, reduction in the near-bed anisotropy, modification of the near-bed sweep and ejection motions along with marked changes in turbulent energy transport mechanisms. Characterization of such resulting flow field is performed by studying statistical descriptions of the near-bed turbulence for different roughness parameters. A double-averaging technique is employed to reveal spatial inhomogeneities at the roughness scale that provide alternate paths of energy transport in the turbulent kinetic energy (TKE) budget. Spatio-temporal characteristics of unsteady particle forces by studying their spatial distribution, temporal auto-correlations, frequency spectra, cross-correlations with near-bed turbulent flow variables and intermittency intermittency in the forces using the concept of impulse are investigated in detail. These first principle simulations provide substantial insights into the modeling of incipient motion of sediments.

Solutions of the Taylor-Green Vortex Problem Using High-Resolution Explicit Finite Difference Methods

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2013-01-01

A computational fluid dynamics code that solves the compressible Navier-Stokes equations was applied to the Taylor-Green vortex problem to examine the code s ability to accurately simulate the vortex decay and subsequent turbulence. The code, WRLES (Wave Resolving Large-Eddy Simulation), uses explicit central-differencing to compute the spatial derivatives and explicit Low Dispersion Runge-Kutta methods for the temporal discretization. The flow was first studied and characterized using Bogey & Bailley s 13-point dispersion relation preserving (DRP) scheme. The kinetic energy dissipation rate, computed both directly and from the enstrophy field, vorticity contours, and the energy spectra are examined. Results are in excellent agreement with a reference solution obtained using a spectral method and provide insight into computations of turbulent flows. In addition the following studies were performed: a comparison of 4th-, 8th-, 12th- and DRP spatial differencing schemes, the effect of the solution filtering on the results, the effect of large-eddy simulation sub-grid scale models, and the effect of high-order discretization of the viscous terms.

Spectral and spatial variability of undisturbed and disturbed grass under different view and illumination directions

NASA Astrophysics Data System (ADS)

Borel-Donohue, Christoph C.; Shivers, Sarah Wells; Conover, Damon

2017-05-01

It is well known that disturbed grass covered surfaces show variability with view and illumination conditions. A good example is a grass field in a soccer stadium that shows stripes indicating in which direction the grass was mowed. These spatial variations are due to a complex interplay of spectral characteristics of grass blades, density, their length and orientations. Viewing a grass surface from nadir or near horizontal directions results in observing different components. Views from a vertical direction show more variations due to reflections from the randomly oriented grass blades and their shadows. Views from near horizontal show a mixture of reflected and transmitted light from grass blades. An experiment was performed on a mowed grass surface which had paths of simulated heavy foot traffic laid down in different directions. High spatial resolution hyperspectral data cubes were taken by an imaging spectrometer covering the visible through near infrared over a period of time covering several hours. Ground truth grass reflectance spectra with a hand held spectrometer were obtained of undisturbed and disturbed areas. Close range images were taken of selected areas with a hand held camera which were then used to reconstruct the 3D geometry of the grass using structure-from-motion algorithms. Computer graphics rendering using raytracing of reconstructed and procedurally created grass surfaces were used to compute BRDF models. In this paper, we discuss differences between observed and simulated spectral and spatial variability. Based on the measurements and/or simulations, we derive simple spectral index methods to detect spatial disturbances and apply scattering models.

Crossover between two- and three-dimensional turbulence in spatial mixing layers

NASA Astrophysics Data System (ADS)

Biancofiore, Luca

2016-11-01

We investigate how the domain depth affects the turbulent behaviour in spatially developing mixing layers by means of large-eddy simulations (LES) based on a spectral vanishing viscosity technique. Analyses of spectra of the vertical velocity, of Lumley's diagrams, of the turbulent kinetic energy and of the vortex stretching show that a two-dimensional behaviour of the turbulence is promoted in spatial mixing layers by constricting the fluid motion in one direction. This finding is in agreement with previous works on turbulent systems constrained by a geometric anisotropy, pioneered by Smith, Chasnov & Waleffe. We observe that the growth of the momentum thickness along the streamwise direction is damped in a confined domain. A full two-dimensional turbulent behaviour is observed when the momentum thickness is of the same order of magnitude as the confining scale.

Microplume model of spatial-yield spectra. [applying to electron gas degradation in molecular nitrogen gas

NASA Technical Reports Server (NTRS)

Green, A. E. S.; Singhal, R. P.

1979-01-01

An analytic representation for the spatial (radial and longitudinal) yield spectra is developed in terms of a model containing three simple 'microplumes'. The model is applied to electron energy degradation in molecular nitrogen gas for 0.1 to 5 keV incident electrons. From the nature of the cross section input to this model it is expected that the scaled spatial yield spectra for other gases will be quite similar. The model indicates that each excitation, ionization, etc. plume should have its individual spatial and energy dependence. Extensions and aeronomical and radiological applications of the model are discussed.

Investigation of temporal-resolved emission spectra of highly charged Al ions from laser-produced plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Su, M. G., E-mail: sumg@nwnu.edu.cn; Sun, D. X.; Dong, C. Z.

2016-03-15

Temporal evolution of extreme ultraviolet emission from laser-produced aluminum (Al) plasma has been experimentally and theoretically investigated. Al plasmas have been measured by using the temporal-spatially resolved laser-produced plasma technique. The emission lines can be identified from 2p-3s, 3d, 4s, 4d, 5d transition lines from Al{sup 3+} to Al{sup 6+} ions. In order to quickly diagnose the plasma, the assumptions of a normalized Boltzmann distribution among the excited states and a steady-state collisional-radiative model are used to estimate the values of electron temperature and electron density in plasma. We succeeded in reproducing the simulated spectra related to the different timemore » delays, which are in good agreement with experiments. Temporal evolution behavior of highly charged Al ions in plasma has been analyzed, and the exponential decay about electron temperature and electron density has been obtained. The results indicate that the temporal-spatially resolved measurement is essential for accurate understanding of evolution behavior of highly charged ions in laser-produced plasmas.« less

Comparison of Measured and WRF-LES Turbulence Statistics in a Real Convective Boundary Layer over Complex Terrain

NASA Astrophysics Data System (ADS)

Rai, R. K.; Berg, L. K.; Kosovic, B.; Mirocha, J. D.; Pekour, M. S.; Shaw, W. J.

2015-12-01

Resolving the finest turbulent scales present in the lower atmosphere using numerical simulations helps to study the processes that occur in the atmospheric boundary layer, such as the turbulent inflow condition to the wind plant and the generation of the wake behind wind turbines. This work employs several nested domains in the WRF-LES framework to simulate conditions in a convectively driven cloud free boundary layer at an instrumented field site in complex terrain. The innermost LES domain (30 m spatial resolution) receives the boundary forcing from two other coarser resolution LES outer domains, which in turn receive boundary conditions from two WRF-mesoscale domains. Wind and temperature records from sonic anemometers mounted at two vertical levels (30 m and 60 m) are compared with the LES results in term of first and second statistical moments as well as power spectra and distributions of wind velocity. For the two mostly used boundary layer parameterizations (MYNN and YSU) tested in the WRF mesoscale domains, the MYNN scheme shows slightly better agreement with the observations for some quantities, such as time averaged velocity and Turbulent Kinetic Energy (TKE). However, LES driven by WRF-mesoscale simulations using either parameterization have similar velocity spectra and distributions of velocity. For each component of the wind velocity, WRF-LES power spectra are found to be comparable to the spectra derived from the measured data (for the frequencies that are accurately represented by WRF-LES). Furthermore, the analysis of LES results shows a noticeable variability of the mean and variance even over small horizontal distances that would be considered sub-grid scale in mesoscale simulations. This observed statistical variability in space and time can be utilized to further analyze the turbulence quantities over a heterogeneous surface and to improve the turbulence parameterization in the mesoscale model.

Solar Wind Turbulent Cascade from MHD to Sub-ion Scales: Large-size 3D Hybrid Particle-in-cell Simulations

NASA Astrophysics Data System (ADS)

Franci, Luca; Landi, Simone; Verdini, Andrea; Matteini, Lorenzo; Hellinger, Petr

2018-01-01

Properties of the turbulent cascade from fluid to kinetic scales in collisionless plasmas are investigated by means of large-size 3D hybrid (fluid electrons, kinetic protons) particle-in-cell simulations. Initially isotropic Alfvénic fluctuations rapidly develop a strongly anisotropic turbulent cascade, mainly in the direction perpendicular to the ambient magnetic field. The omnidirectional magnetic field spectrum shows a double power-law behavior over almost two decades in wavenumber, with a Kolmogorov-like index at large scales, a spectral break around ion scales, and a steepening at sub-ion scales. Power laws are also observed in the spectra of the ion bulk velocity, density, and electric field, at both magnetohydrodynamic (MHD) and kinetic scales. Despite the complex structure, the omnidirectional spectra of all fields at ion and sub-ion scales are in remarkable quantitative agreement with those of a 2D simulation with similar physical parameters. This provides a partial, a posteriori validation of the 2D approximation at kinetic scales. Conversely, at MHD scales, the spectra of the density and of the velocity (and, consequently, of the electric field) exhibit differences between the 2D and 3D cases. Although they can be partly ascribed to the lower spatial resolution, the main reason is likely the larger importance of compressible effects in the full 3D geometry. Our findings are also in remarkable quantitative agreement with solar wind observations.

Spectral unmixing of urban land cover using a generic library approach

NASA Astrophysics Data System (ADS)

Degerickx, Jeroen; Lordache, Marian-Daniel; Okujeni, Akpona; Hermy, Martin; van der Linden, Sebastian; Somers, Ben

2016-10-01

Remote sensing based land cover classification in urban areas generally requires the use of subpixel classification algorithms to take into account the high spatial heterogeneity. These spectral unmixing techniques often rely on spectral libraries, i.e. collections of pure material spectra (endmembers, EM), which ideally cover the large EM variability typically present in urban scenes. Despite the advent of several (semi-) automated EM detection algorithms, the collection of such image-specific libraries remains a tedious and time-consuming task. As an alternative, we suggest the use of a generic urban EM library, containing material spectra under varying conditions, acquired from different locations and sensors. This approach requires an efficient EM selection technique, capable of only selecting those spectra relevant for a specific image. In this paper, we evaluate and compare the potential of different existing library pruning algorithms (Iterative Endmember Selection and MUSIC) using simulated hyperspectral (APEX) data of the Brussels metropolitan area. In addition, we develop a new hybrid EM selection method which is shown to be highly efficient in dealing with both imagespecific and generic libraries, subsequently yielding more robust land cover classification results compared to existing methods. Future research will include further optimization of the proposed algorithm and additional tests on both simulated and real hyperspectral data.

Spatial and Temporal Stress Drop Variations of the 2011 Tohoku Earthquake Sequence

NASA Astrophysics Data System (ADS)

Miyake, H.

2013-12-01

The 2011 Tohoku earthquake sequence consists of foreshocks, mainshock, aftershocks, and repeating earthquakes. To quantify spatial and temporal stress drop variations is important for understanding M9-class megathrust earthquakes. Variability and spatial and temporal pattern of stress drop is a basic information for rupture dynamics as well as useful to source modeling. As pointed in the ground motion prediction equations by Campbell and Bozorgnia [2008, Earthquake Spectra], mainshock-aftershock pairs often provide significant decrease of stress drop. We here focus strong motion records before and after the Tohoku earthquake, and analyze source spectral ratios considering azimuth- and distance dependency [Miyake et al., 2001, GRL]. Due to the limitation of station locations on land, spatial and temporal stress drop variations are estimated by adjusting shifts from the omega-squared source spectral model. The adjustment is based on the stochastic Green's function simulations of source spectra considering azimuth- and distance dependency. We assumed the same Green's functions for event pairs for each station, both the propagation path and site amplification effects are cancelled out. Precise studies of spatial and temporal stress drop variations have been performed [e.g., Allmann and Shearer, 2007, JGR], this study targets the relations between stress drop vs. progression of slow slip prior to the Tohoku earthquake by Kato et al. [2012, Science] and plate structures. Acknowledgement: This study is partly supported by ERI Joint Research (2013-B-05). We used the JMA unified earthquake catalogue and K-NET, KiK-net, and F-net data provided by NIED.

Diagnosis of warm dense conditions in foil targets heated by intense femtosecond laser pulses using Kα imaging spectroscopy

DOE PAGES

Bae, L. J.; Zastrau, U.; Chung, H. -K.; ...

2018-03-01

Warm dense conditions in titanium foils irradiated with intense femtosecond laser pulses are diagnosed using an x-ray imaging spectroscopy technique. The line shapes of radially resolved titanium Kα spectra are measured with a toroidally bent GaAs crystal and an x-ray charge-coupled device. Measured spectra are compared with the K-shell emissions modeled using an atomic kinetics – spectroscopy simulation code. Kα line shapes are strongly affected by warm (5-40 eV) bulk electron temperatures and imply multiple temperature distributions in the targets. Finally, the spatial distribution of temperature is dependent on the target thickness, and a thin target shows an advantage tomore » generate uniform warm dense conditions in a large area.« less

Characterizing Exoplanet Atmospheres with the James Webb Space Telescope

NASA Technical Reports Server (NTRS)

Greene, Tom

2017-01-01

The James Webb Space Telescope (JWST) will have numerous modes for acquiring photometry and spectra of stars, planets, galaxies, and other astronomical objects over wavelengths of 0.6 - 28 microns. Several of these modes are well-suited for observing atomic and molecular features in the atmospheres of transiting or spatially resolved exoplanets. I will present basic information on JWST capabilities, highlight modes that are well-suited for observing exoplanets, and give examples of what may be learned from JWST observations. This will include simulated spectra and expected retrieved chemical abundance, composition, equilibrium, and thermal information and uncertainties. JWST Cycle 1 general observer proposals are expected to be due in March 2018 with launch in October 2018, and the greater scientific community is encouraged to propose investigations to study exoplanet atmospheres and other topics.

Detection of iron atoms by emission spectroscopy and laser-induced fluorescence in solid propellant flames.

PubMed

Vilmart, G; Dorval, N; Orain, M; Lambert, D; Devillers, R; Fabignon, Y; Attal-Tretout, B; Bresson, A

2018-05-10

Planar laser-induced fluorescence on atomic iron is investigated in this paper, and a measurement strategy is proposed to monitor the fluorescence of iron atoms with good sensitivity. A model is proposed to fit the experimental fluorescence spectra, and good agreement is found between simulated and experimental spectra. Emission and laser-induced fluorescence measurements are performed in the flames of ammonium perchlorate composite propellants containing iron-based catalysts. A fluorescence signal from iron atoms after excitation at 248 nm is observed for the first time in propellant flames. Images of the spatial distribution of iron atoms are recorded in the flame in which turbulent structures are generated. Iron fluorescence is detected up to 1.0 MPa, which opens the way to application in propellant combustion.

Diagnosis of warm dense conditions in foil targets heated by intense femtosecond laser pulses using Kα imaging spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bae, L. J.; Zastrau, U.; Chung, H. -K.

Warm dense conditions in titanium foils irradiated with intense femtosecond laser pulses are diagnosed using an x-ray imaging spectroscopy technique. The line shapes of radially resolved titanium Kα spectra are measured with a toroidally bent GaAs crystal and an x-ray charge-coupled device. Measured spectra are compared with the K-shell emissions modeled using an atomic kinetics – spectroscopy simulation code. Kα line shapes are strongly affected by warm (5-40 eV) bulk electron temperatures and imply multiple temperature distributions in the targets. Finally, the spatial distribution of temperature is dependent on the target thickness, and a thin target shows an advantage tomore » generate uniform warm dense conditions in a large area.« less

Two-dimensional energy spectra in high-Reynolds-number turbulent boundary layers

NASA Astrophysics Data System (ADS)

Chandran, Dileep; Baidya, Rio; Monty, Jason P.; Marusic, Ivan

2017-09-01

Here we report the measurements of two-dimensional (2-D) spectra of the streamwise velocity ($u$) in a high Reynolds number turbulent boundary layer. A novel experiment employing multiple hot-wire probes was carried out at friction Reynolds numbers ranging from 2400 to 26000. Taylor's frozen turbulence hypothesis is used to convert temporal-spanwise information into a 2-D spatial spectrum which shows the contribution of streamwise ($\\lambda_x$) and spanwise ($\\lambda_y$) length scales to the streamwise variance at a given wall height ($z$). At low Reynolds numbers, the shape of the 2-D spectra at a constant energy level shows $\\lambda_y/z \\sim (\\lambda_x/z)^{1/2}$ behaviour at larger scales, which is in agreement with the existing literature at a matched Reynolds number obtained from direct numerical simulations. However, at high Reynolds numbers, it is observed that the square-root relationship tends towards a linear relationship ($\\lambda_y \\sim \\lambda_x$) as required for self-similarity and predicted by the attached eddy hypothesis.

Multiplex CARS temperature measurements in a coal-fired MHD environment

NASA Astrophysics Data System (ADS)

Beiting, E. J.

1986-01-01

Multiplex CARS spectra of nitrogen were recorded in an environment that simulates the post-magnet gas stream of a coal-fired MHD generator. The presence of coal fly ash and potassium seed created a weakly ionized, highly luminous medium with a high number density of relatively large (1-50 microns) diameter particles. Maximum temperatures of 2500 K were measured with a spatial resolution of 5 mm. The precision optical alignment necessary for folded BOXCARS phasematching was maintained for the long distances (greater than 10 m) necessary to route the laser beams from the CARS instrument to the combustion facility. The increased luminosity caused by the injection of potassium seed did not impede the recovery of good quality spectra. The coal fly ash particles precipitated laser induced breakdown which, in turn, led to the generation of a coherent interference with N2 spectra. Techniques to overcome this problem are discussed. The accuracy of the temperature measurements are estimated to be + or - 3 percent.

SpectraPLOT, Visualization Package with a User-Friendly Graphical Interface

NASA Astrophysics Data System (ADS)

Sebald, James; Macfarlane, Joseph; Golovkin, Igor

2017-10-01

SPECT3D is a collisional-radiative spectral analysis package designed to compute detailed emission, absorption, or x-ray scattering spectra, filtered images, XRD signals, and other synthetic diagnostics. The spectra and images are computed for virtual detectors by post-processing the results of hydrodynamics simulations in 1D, 2D, and 3D geometries. SPECT3D can account for a variety of instrumental response effects so that direct comparisons between simulations and experimental measurements can be made. SpectraPLOT is a user-friendly graphical interface for viewing a wide variety of results from SPECT3D simulations, and applying various instrumental effects to the simulated images and spectra. We will present SpectraPLOT's ability to display a variety of data, including spectra, images, light curves, streaked spectra, space-resolved spectra, and drilldown plasma property plots, for an argon-doped capsule implosion experiment example. Future SpectraPLOT features and enhancements will also be discussed.

Monte Carlo turbulence simulation using rational approximations to von Karman spectra

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1986-01-01

Turbulence simulation is computationally much simpler using rational spectra, but turbulence falls off as f exp -5/3 in frequency ranges of interest to aircraft response and as predicted by von Karman's model. Rational approximations to von Karman spectra should satisfy three requirements: (1) the rational spectra should provide a good approximation to the von Karman spectra in the frequency range of interest; (2) for stability, the resulting rational transfer function should have all its poles in the left half-plane; and (3) at high frequencies, the rational spectra must fall off as an integer power of frequency, and since the -2 power is closest to the -5/3 power, the rational approximation should roll off as the -2 power at high frequencies. Rational approximations to von Karman spectra that satisfy these three criteria are presented, along with spectra from simulated turbulence. Agreement between the spectra of the simulated turbulence and von Karman spectra is excellent.

Quantitative comparison between full-spectrum and filter-based imaging in hyperspectral fluorescence microscopy

PubMed Central

GAO, L.; HAGEN, N.; TKACZYK, T.S.

2012-01-01

Summary We implement a filterless illumination scheme on a hyperspectral fluorescence microscope to achieve full-range spectral imaging. The microscope employs polarisation filtering, spatial filtering and spectral unmixing filtering to replace the role of traditional filters. Quantitative comparisons between full-spectrum and filter-based microscopy are provided in the context of signal dynamic range and accuracy of measured fluorophores’ emission spectra. To show potential applications, a five-colour cell immunofluorescence imaging experiment is theoretically simulated. Simulation results indicate that the use of proposed full-spectrum imaging technique may result in three times improvement in signal dynamic range compared to that can be achieved in the filter-based imaging. PMID:22356127

Hydrodynamical Simulations of the Jet in the Symbiotic Star MWC 560. 3; Application to X-ray Jets in Symbiotic Stars

NASA Technical Reports Server (NTRS)

Stute, Matthias; Sahai, Raghvendra

2007-01-01

In Papers I and II in this series, we presented hydrodynamical simulations of jet models with parameters representative of the symbiotic system MWC 560. These were simulations of a pulsed, initially underdense jet in a high-density ambient medium. Since the pulsed emission of the jet creates internal shocks and since the jet velocity is very high, the jet bow shock and the internal shocks are heated to high temperatures and should therefore emit X-ray radiation. In this paper, we investigate in detail the X-ray properties of the jets in our models. We have focused our study on the total X-ray luminosity and its temporal variability, the resulting spectra, and the spatial distribution of the emission. Temperature and density maps from our hydrodynamical simulations with radiative cooling presented in the second paper are used, together with emissivities calculated with the atomic database ATOMDB. The jets in our models show extended and variable X-ray emission, which can be characterized as a sum of hot and warm components with temperatures that are consistent with observations of CH Cyg and R Aqr. The X-ray spectra of our model jets show emission-line features that correspond to observed features in the spectra of CH Cyg. The innermost parts of our pulsed jets show iron line emission in the 6.4-6.7 keV range, which may explain such emission from the central source in R Aqr. We conclude that MWC 560 should be detectable with Chandra or XMM-Newton, and such X-ray observations will prove crucial for understanding jets in symbiotic stars.

Laser Doppler velocimeter system simulation for sensing aircraft wake vortices. Part 2: Processing and analysis of LDV data (for runs 1023 and 2023)

NASA Technical Reports Server (NTRS)

Meng, J. C. S.; Thomson, J. A. L.

1975-01-01

A data analysis program constructed to assess LDV system performance, to validate the simulation model, and to test various vortex location algorithms is presented. Real or simulated Doppler spectra versus range and elevation is used and the spatial distributions of various spectral moments or other spectral characteristics are calculated and displayed. Each of the real or simulated scans can be processed by one of three different procedures: simple frequency or wavenumber filtering, matched filtering, and deconvolution filtering. The final output is displayed as contour plots in an x-y coordinate system, as well as in the form of vortex tracks deduced from the maxima of the processed data. A detailed analysis of run number 1023 and run number 2023 is presented to demonstrate the data analysis procedure. Vortex tracks and system range resolutions are compared with theoretical predictions.

SpectraPlot.com: Integrated spectroscopic modeling of atomic and molecular gases

NASA Astrophysics Data System (ADS)

Goldenstein, Christopher S.; Miller, Victor A.; Mitchell Spearrin, R.; Strand, Christopher L.

2017-10-01

SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: (1) atomic and molecular absorption spectra, (2) atomic and molecular emission spectra, (3) transition linestrengths, and (4) blackbody emission spectra. These tools currently employ the NIST ASD, HITRAN2012, and HITEMP2010 databases to perform line-by-line simulations of spectra. SpectraPlot employs a modular, integrated architecture, enabling multiple simulations across multiple databases and/or thermodynamic conditions to be visualized in an interactive plot window. The primary objective of this paper is to describe the architecture and spectroscopic models employed by SpectraPlot in order to provide its users with the knowledge required to understand the capabilities and limitations of simulations performed using SpectraPlot. Further, this manuscript discusses the accuracy of several underlying approximations used to decrease computational time, in particular, the use of far-wing cutoff criteria.

Simulation of RBS spectra with known 3D sample surface roughness

NASA Astrophysics Data System (ADS)

Malinský, Petr; Siegel, Jakub; Hnatowicz, Vladimir; Macková, Anna; Švorčík, Václav

2017-09-01

The Rutherford Backscattering Spectrometry (RBS) is a technique for elemental depth profiling with a nanometer depth resolution. Possible surface roughness of analysed samples can deteriorate the RBS spectra and makes their interpretation more difficult and ambiguous. This work describes the simulation of RBS spectra which takes into account real 3D morphology of the sample surface obtained by AFM method. The RBS spectrum is calculated as a sum of the many particular spectra obtained for randomly chosen particle trajectories over sample 3D landscape. The spectra, simulated for different ion beam incidence angles, are compared to the experimental ones measured with 2.0 MeV 4He+ ions. The main aim of this work is to obtain more definite information on how a particular surface morphology and measuring geometry affects the RBS spectra and derived elemental depth profiles. A reasonable agreement between the measured and simulated spectra was found and the results indicate that the AFM data on the sample surface can be used for the simulation of RBS spectra.

Neutrons in proton pencil beam scanning: parameterization of energy, quality factors and RBE

NASA Astrophysics Data System (ADS)

Schneider, Uwe; Hälg, Roger A.; Baiocco, Giorgio; Lomax, Tony

2016-08-01

The biological effectiveness of neutrons produced during proton therapy in inducing cancer is unknown, but potentially large. In particular, since neutron biological effectiveness is energy dependent, it is necessary to estimate, besides the dose, also the energy spectra, in order to obtain quantities which could be a measure of the biological effectiveness and test current models and new approaches against epidemiological studies on cancer induction after proton therapy. For patients treated with proton pencil beam scanning, this work aims to predict the spatially localized neutron energies, the effective quality factor, the weighting factor according to ICRP, and two RBE values, the first obtained from the saturation corrected dose mean lineal energy and the second from DSB cluster induction. A proton pencil beam was Monte Carlo simulated using GEANT. Based on the simulated neutron spectra for three different proton beam energies a parameterization of energy, quality factors and RBE was calculated. The pencil beam algorithm used for treatment planning at PSI has been extended using the developed parameterizations in order to calculate the spatially localized neutron energy, quality factors and RBE for each treated patient. The parameterization represents the simple quantification of neutron energy in two energy bins and the quality factors and RBE with a satisfying precision up to 85 cm away from the proton pencil beam when compared to the results based on 3D Monte Carlo simulations. The root mean square error of the energy estimate between Monte Carlo simulation based results and the parameterization is 3.9%. For the quality factors and RBE estimates it is smaller than 0.9%. The model was successfully integrated into the PSI treatment planning system. It was found that the parameterizations for neutron energy, quality factors and RBE were independent of proton energy in the investigated energy range of interest for proton therapy. The pencil beam algorithm has been extended using the developed parameterizations in order to calculate the neutron energy, quality factor and RBE.

Neutrons in proton pencil beam scanning: parameterization of energy, quality factors and RBE.

PubMed

Schneider, Uwe; Hälg, Roger A; Baiocco, Giorgio; Lomax, Tony

2016-08-21

The biological effectiveness of neutrons produced during proton therapy in inducing cancer is unknown, but potentially large. In particular, since neutron biological effectiveness is energy dependent, it is necessary to estimate, besides the dose, also the energy spectra, in order to obtain quantities which could be a measure of the biological effectiveness and test current models and new approaches against epidemiological studies on cancer induction after proton therapy. For patients treated with proton pencil beam scanning, this work aims to predict the spatially localized neutron energies, the effective quality factor, the weighting factor according to ICRP, and two RBE values, the first obtained from the saturation corrected dose mean lineal energy and the second from DSB cluster induction. A proton pencil beam was Monte Carlo simulated using GEANT. Based on the simulated neutron spectra for three different proton beam energies a parameterization of energy, quality factors and RBE was calculated. The pencil beam algorithm used for treatment planning at PSI has been extended using the developed parameterizations in order to calculate the spatially localized neutron energy, quality factors and RBE for each treated patient. The parameterization represents the simple quantification of neutron energy in two energy bins and the quality factors and RBE with a satisfying precision up to 85 cm away from the proton pencil beam when compared to the results based on 3D Monte Carlo simulations. The root mean square error of the energy estimate between Monte Carlo simulation based results and the parameterization is 3.9%. For the quality factors and RBE estimates it is smaller than 0.9%. The model was successfully integrated into the PSI treatment planning system. It was found that the parameterizations for neutron energy, quality factors and RBE were independent of proton energy in the investigated energy range of interest for proton therapy. The pencil beam algorithm has been extended using the developed parameterizations in order to calculate the neutron energy, quality factor and RBE.

Design and validation of a mathematical breast phantom for contrast-enhanced digital mammography

NASA Astrophysics Data System (ADS)

Hill, Melissa L.; Mainprize, James G.; Jong, Roberta A.; Yaffe, Martin J.

2011-03-01

In contrast-enhanced digital mammography (CEDM) an iodinated contrast agent is employed to increase lesion contrast and to provide tissue functional information. Here, we present the details of a software phantom that can be used as a tool for the simulation of CEDM images, and compare the degree of anatomic noise present in images simulated using the phantom to that associated with breast parenchyma in clinical CEDM images. Such a phantom could be useful for multiparametric investigations including characterization of CEDM imaging performance and system optimization. The phantom has a realistic mammographic appearance based on a clustered lumpy background and models contrast agent uptake according to breast tissue physiology. Fifty unique phantoms were generated and used to simulate regions of interest (ROI) of pre-contrast images and logarithmically subtracted CEDM images using monoenergetic ray tracing. Power law exponents, β, were used as a measure of anatomic noise and were determined using a linear least-squares fit to log-log plots of the square of the modulus of radially averaged image power spectra versus spatial frequency. The power spectra for ROI selected from regions of normal parenchyma in 10 pairs of clinical CEDM pre-contrast and subtracted images were also measured for comparison with the simulated images. There was good agreement between the measured β in the simulated CEDM images and the clinical images. The values of β were consistently lower for the logarithmically subtracted CEDM images compared to the pre-contrast images, indicating that the subtraction process reduced anatomical noise.

Progress Towards Achieving the Challenge of Indian Summer Monsoon Climate Simulation in a Coupled Ocean-Atmosphere Model

NASA Astrophysics Data System (ADS)

Hazra, Anupam; Chaudhari, Hemantkumar S.; Saha, Subodh Kumar; Pokhrel, Samir; Goswami, B. N.

2017-10-01

Simulation of the spatial and temporal structure of the monsoon intraseasonal oscillations (MISOs), which have effects on the seasonal mean and annual cycle of Indian summer monsoon (ISM) rainfall, remains a grand challenge for the state-of-the-art global coupled models. Biases in simulation of the amplitude and northward propagation of MISOs and related dry rainfall bias over ISM region in climate models are limiting the current skill of monsoon prediction. Recent observations indicate that the convective microphysics of clouds may be critical in simulating the observed MISOs. The hypothesis is strongly supported by high fidelity in simulation of the amplitude and space-time spectra of MISO by a coupled climate model, when our physically based modified cloud microphysics scheme is implemented in conjunction with a modified new Simple Arakawa Schubert (nSAS) convective parameterization scheme. Improved simulation of MISOs appears to have been aided by much improved simulation of the observed high cloud fraction and convective to stratiform rain fractions and resulted into a much improved simulation of the ISM rainfall, monsoon onset, and the annual cycle.

An Approach to Evaluate the Spatial Fidelity of Satellite-Derived Sea Surface Temperature Fields

NASA Astrophysics Data System (ADS)

Cornillon, P. C.; Wu, F.; Guan, L.; Boussidi, B.

2016-12-01

An approach to evaluate the spatial fidelity of satellite-derived SST fields for spatial scales in the range of one to a few tens of pixels is presented. The approach is based on spatial spectra of the SST fields in an oceanographically `quiet' region, the Sargasso Sea between the southern edge of the Gulf Stream and Bermuda. Spectra are relatively isotropic in this region, allowing for analysis of the spectra in along-scan and cross-scan directions for level 2 fields and in coordinate directions for level 3 and level 4 fields, and spectral energy levels tend to be low for the ocean, allowing for a diagnosis of the pixel-to-pixel noise levels in the associated spectra. The focus on the spatial fidelity of the derived fields is intended to fill a gap in the measure of the overall quality of satellite-derived SST fields. To date the primary measure of these data has been via the comparison of in situ buoy measurements with `match-ups' from the satellite-derived fields. Such measures provide for the accuracy of the retrievals but not of their spatial precision. The approach presented here addresses the latter. Spectra obtained in this region from the satellite-borne sensors are compared with those obtained from a thermal recorder on the container ship Oleander making weekly roundtrips between Port Elizabeth, NJ and Bermuda. To demonstrate the approach, it is applied to Level 2 VIIRS and AVHRR SST fields. The most accurate spectra for VIIRS fields are obtained for nighttime sections in the along-scan direction within 500 km of nadir. Along-track sections show signs of banding from the multiple detectors of the VIIRS instrument. By contrast AVHRR spectra show elevated energy at the submesoscale (<25km), likely due to instrument noise but poor cloud-screening may also contribute the spectral energy at these scales.

Numerical simulation of turbulence and terahertz magnetosonic waves generation in collisionless plasmas

NASA Astrophysics Data System (ADS)

Kumar, Narender; Singh, Ram Kishor; Sharma, Swati; Uma, R.; Sharma, R. P.

2018-01-01

This paper presents numerical simulations of laser beam (x-mode) coupling with a magnetosonic wave (MSW) in a collisionless plasma. The coupling arises through ponderomotive non-linearity. The pump beam has been perturbed by a periodic perturbation that leads to the nonlinear evolution of the laser beam. It is observed that the frequency spectra of the MSW have peaks at terahertz frequencies. The simulation results show quite complex localized structures that grow with time. The ensemble averaged power spectrum has also been studied which indicates that the spectral index follows an approximate scaling of the order of ˜ k-2.1 at large scales and scaling of the order of ˜ k-3.6 at smaller scales. The results indicate considerable randomness in the spatial structure of the magnetic field profile which gives sufficient indication of turbulence.

Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA)

National Institute of Standards and Technology Data Gateway

SRD 100 Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA) (PC database for purchase)   This database has been designed to facilitate quantitative interpretation of Auger-electron and X-ray photoelectron spectra and to improve the accuracy of quantitation in routine analysis. The database contains all physical data needed to perform quantitative interpretation of an electron spectrum for a thin-film specimen of given composition. A simulation module provides an estimate of peak intensities as well as the energy and angular distributions of the emitted electron flux.

Pulsed field gradients in simulations of one- and two-dimensional NMR spectra.

PubMed

Meresi, G H; Cuperlovic, M; Palke, W E; Gerig, J T

1999-03-01

A method for the inclusion of the effects of z-axis pulsed field gradients in computer simulations of an arbitrary pulsed NMR experiment with spin (1/2) nuclei is described. Recognizing that the phase acquired by a coherence following the application of a z-axis pulsed field gradient bears a fixed relation to its order and the spatial position of the spins in the sample tube, the sample is regarded as a collection of volume elements, each phase-encoded by a characteristic, spatially dependent precession frequency. The evolution of the sample's density matrix is thus obtained by computing the evolution of the density matrix for each volume element. Following the last gradient pulse, these density matrices are combined to form a composite density matrix which evolves through the rest of the experiment to yield the observable signal. This approach is implemented in a program which includes capabilities for rigorous inclusion of spin relaxation by dipole-dipole, chemical shift anisotropy, and random field mechanisms, plus the effects of arbitrary RF fields. Mathematical procedures for accelerating these calculations are described. The approach is illustrated by simulations of representative one- and two-dimensional NMR experiments. Copyright 1999 Academic Press.

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kordilla, Jannes, E-mail: jkordil@gwdg.de; Pan, Wenxiao, E-mail: Wenxiao.Pan@pnnl.gov; Tartakovsky, Alexandre, E-mail: alexandre.tartakovsky@pnnl.gov

2014-12-14

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formationmore » of the so-called “giant fluctuations” of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power −4 of the wavenumber—except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.« less

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations.

PubMed

Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre

2014-12-14

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formation of the so-called "giant fluctuations" of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power -4 of the wavenumber-except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.

Recent gyrokinetic turbulence insights with GENE and direct comparison with experimental measurements

NASA Astrophysics Data System (ADS)

Goerler, Tobias

2017-10-01

Throughout the last years direct comparisons between gyrokinetic turbulence simulations and experimental measurements have been intensified substantially. Such studies are largely motivated by the urgent need for reliable transport predictions for future burning plasma devices and the associated necessity for validating the numerical tools. On the other hand, they can be helpful to assess the way a particular diagnostic experiences turbulence and provide ideas for further optimization and the physics that may not yet be accessible. Here, synthetic diagnostics, i.e. models that mimic the spatial and sometimes temporal response of the experimental diagnostic, play an important role. In the contribution at hand, we focus on recent gyrokinetic GENE simulations dedicated to ASDEX Upgrade L-mode plasmas and comparison with various turbulence measurements. Particular emphasis will be given to density fluctuation spectra which are experimentally accessible via Doppler reflectometry. A sophisticated synthetic diagnostic involving a fullwave code has recently been established and solves the long-lasting question on different spectral roll-overs in gyrokinetic and measured spectra as well as the potentially different power laws in the O- and X-mode signals. The demonstrated agreement furthermore extends the validation data base deep into spectral space and confirms a proper coverage of the turbulence cascade physics. The flux-matched GENE simulations are then used to study the sensitivity of the latter to the main microinstability drive and investigate the energetics at the various scales. Additionally, electron scale turbulence based modifications of the high-k power law spectra in such plasmas will be presented and their visibility in measurable signals be discussed.

Smoothed particle hydrodynamics model for Landau-Lifshitz Navier-Stokes and advection-diffusion equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre M.

2014-12-14

We propose a novel Smoothed Particle Hydrodynamics (SPH) discretization of the fully-coupled Landau-Lifshitz-Navier-Stokes (LLNS) and advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations are found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for the coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study the formation ofmore » the so-called giant fluctuations of the front between light and heavy fluids with and without gravity, where the light fluid lays on the top of the heavy fluid. We find that the power spectra of the simulated concentration field is in good agreement with the experiments and analytical solutions. In the absence of gravity the the power spectra decays as the power -4 of the wave number except for small wave numbers which diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations resulting in the much weaker dependence of the power spectra on the wave number. Finally the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlying a light fluid. The front dynamics is shown to agree well with the analytical solutions.« less

A phase and frequency alignment protocol for 1H MRSI data of the prostate.

PubMed

Wright, Alan J; Buydens, Lutgarde M C; Heerschap, Arend

2012-05-01

(1)H MRSI of the prostate reveals relative metabolite levels that vary according to the presence or absence of tumour, providing a sensitive method for the identification of patients with cancer. Current interpretations of prostate data rely on quantification algorithms that fit model metabolite resonances to individual voxel spectra and calculate relative levels of metabolites, such as choline, creatine, citrate and polyamines. Statistical pattern recognition techniques can potentially improve the detection of prostate cancer, but these analyses are hampered by artefacts and sources of noise in the data, such as variations in phase and frequency of resonances. Phase and frequency variations may arise as a result of spatial field gradients or local physiological conditions affecting the frequency of resonances, in particular those of citrate. Thus, there are unique challenges in developing a peak alignment algorithm for these data. We have developed a frequency and phase correction algorithm for automatic alignment of the resonances in prostate MRSI spectra. We demonstrate, with a simulated dataset, that alignment can be achieved to a phase standard deviation of 0.095  rad and a frequency standard deviation of 0.68  Hz for the citrate resonances. Three parameters were used to assess the improvement in peak alignment in the MRSI data of five patients: the percentage of variance in all MRSI spectra explained by their first principal component; the signal-to-noise ratio of a spectrum formed by taking the median value of the entire set at each spectral point; and the mean cross-correlation between all pairs of spectra. These parameters showed a greater similarity between spectra in all five datasets and the simulated data, demonstrating improved alignment for phase and frequency in these spectra. This peak alignment program is expected to improve pattern recognition significantly, enabling accurate detection and localisation of prostate cancer with MRSI. Copyright © 2011 John Wiley & Sons, Ltd.

[Preparation and spectral analysis of a new type of blue light-emitting material delta-Alq3].

PubMed

Wang, Hua; Hao, Yu-ying; Gao, Zhi-xiang; Zhou, He-feng; Xu, Bing-she

2006-10-01

In the present article, delta-Alq3, a new type of blue light-emitting material, was synthesized and investigated by IR spectra, XRD spectra, UV-Vis absorption spectra, photoluminescence (PL) spectra, and electroluminescence (EL) spectra. The relationship between molecular spatial structure and spectral characteristics was studied by the spectral analysis of delta-Alq3 and alpha-Alq3. Results show that a new phase of Alq3 (delta-Alq3) can be obtained by vacuum heating alpha-Alq3, and the molecular spatial structure of alpha-Alq3 changes during the vacuum heating. The molecular spatial structure of delta-Alq3 lacks symmetry compared to alpha-Alq3. This transformation can reduce the electron cloud density on phenoxide of Alq3 and weaken the intermolecular conjugated interaction between adjacent Alq3 molecules. Hence, the pi--pi* electron transition absorption peak of delta-Alq3 shifts toward short wavelength in UV-Vis absorption spectra, and the maximum emission peak of delta-Alq3 (lamda max = 480 nm) blue-shifts by 35 nm compared with that of alpha-Alq3 (lamda max = 515 nm) in PL spectra. The maximum emission peaks of delta-Alq3 and alpha-Alq3 are all at 520 nm in EL spectra.

FESTR: Finite-Element Spectral Transfer of Radiation spectroscopic modeling and analysis code

DOE PAGES

Hakel, Peter

2016-10-01

Here we report on the development of a new spectral postprocessor of hydrodynamic simulations of hot, dense plasmas. Based on given time histories of one-, two-, and three-dimensional spatial distributions of materials, and their local temperature and density conditions, spectroscopically-resolved signals are computed. The effects of radiation emission and absorption by the plasma on the emergent spectra are simultaneously taken into account. This program can also be used independently of hydrodynamic calculations to analyze available experimental data with the goal of inferring plasma conditions.

FESTR: Finite-Element Spectral Transfer of Radiation spectroscopic modeling and analysis code

NASA Astrophysics Data System (ADS)

Hakel, Peter

2016-10-01

We report on the development of a new spectral postprocessor of hydrodynamic simulations of hot, dense plasmas. Based on given time histories of one-, two-, and three-dimensional spatial distributions of materials, and their local temperature and density conditions, spectroscopically-resolved signals are computed. The effects of radiation emission and absorption by the plasma on the emergent spectra are simultaneously taken into account. This program can also be used independently of hydrodynamic calculations to analyze available experimental data with the goal of inferring plasma conditions.

Chaos in a spatially-developing plane mixing layer

NASA Technical Reports Server (NTRS)

Broze, J. G.; Hussain, Fazle; Buell, J. C.

1988-01-01

A spatially-developing plane mixing layer was analyzed for chaotic behavior. A direct numerical simulation of the Navier-Stokes equations in a 2-D domain infinite in y and having inflow-outflow boundary conditions in x was used for data. Spectra, correlation dimension and the largest Lyapunov exponent were computed as functions of downstream distance x. When forced at a single (fundamental) frequency with maximum amplitude, the flow is periodic at the inflow but becomes aperiodic with increasing x. The aperiodic behavior is caused by the presence of a noisy subharmonic caused by the feedback between the necessarily nonphysical inflow and outflow boundary conditions. In order to overshadow this noise the flow was also studied with the same fundamental forcing and added random forcing of amplitude upsilon prime sub R/delta U = 0.01 at the inlet. Results were qualitatively the same in both cases: for small x, spectral peaks were sharp and dimension was nearly 1, but as x increased a narrowband spectral peak grew, spectra decayed exponentially at high frequencies and dimension increased to greater than 3. Based on these results, the flow appears to exhibit deterministic chaos. However, at no location was the largest Lyapunov exponent found to be significantly greater than zero.

Spatially resolved Spectroscopy of Europa’s Large-scale Compositional Units at 3-4 μm with Keck NIRSPEC

NASA Astrophysics Data System (ADS)

Fischer, P. D.; Brown, M. E.; Trumbo, S. K.; Hand, K. P.

2017-01-01

We present spatially resolved spectroscopic observations of Europa’s surface at 3-4 μm obtained with the near-infrared spectrograph and adaptive optics system on the Keck II telescope. These are the highest quality spatially resolved reflectance spectra of Europa’s surface at 3-4 μm. The observations spatially resolve Europa’s large-scale compositional units at a resolution of several hundred kilometers. The spectra show distinct features and geographic variations associated with known compositional units; in particular, large-scale leading hemisphere chaos shows a characteristic longward shift in peak reflectance near 3.7 μm compared to icy regions. These observations complement previous spectra of large-scale chaos, and can aid efforts to identify the endogenous non-ice species.

SimLabel: a graphical user interface to simulate continuous wave EPR spectra from site-directed spin labeling experiments.

PubMed

Etienne, E; Le Breton, N; Martinho, M; Mileo, E; Belle, V

2017-08-01

Site-directed spin labeling (SDSL) combined with continuous wave electron paramagnetic resonance (cw EPR) spectroscopy is a powerful technique to reveal, at the residue level, structural transitions in proteins. SDSL-EPR is based on the selective grafting of a paramagnetic label on the protein under study, followed by cw EPR analysis. To extract valuable quantitative information from SDSL-EPR spectra and thus give reliable interpretation on biological system dynamics, numerical simulations of the spectra are required. Such spectral simulations can be carried out by coding in MATLAB using functions from the EasySpin toolbox. For non-expert users of MATLAB, this could be a complex task or even impede the use of such simulation tool. We developed a graphical user interface called SimLabel dedicated to run cw EPR spectra simulations particularly coming from SDSL-EPR experiments. Simlabel provides an intuitive way to visualize, simulate, and fit such cw EPR spectra. An example of SDSL-EPR spectra simulation concerning the study of an intrinsically disordered region undergoing a local induced folding is described and discussed. We believe that this new tool will help the users to rapidly obtain reliable simulated spectra and hence facilitate the interpretation of their results. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Improving spectral resolution in spatial encoding dimension of single-scan nuclear magnetic resonance 2D spin echo correlated spectroscopy

NASA Astrophysics Data System (ADS)

Lin, Liangjie; Wei, Zhiliang; Yang, Jian; Lin, Yanqin; Chen, Zhong

2014-11-01

The spatial encoding technique can be used to accelerate the acquisition of multi-dimensional nuclear magnetic resonance spectra. However, with this technique, we have to make trade-offs between the spectral width and the resolution in the spatial encoding dimension (F1 dimension), resulting in the difficulty of covering large spectral widths while preserving acceptable resolutions for spatial encoding spectra. In this study, a selective shifting method is proposed to overcome the aforementioned drawback. This method is capable of narrowing spectral widths and improving spectral resolutions in spatial encoding dimensions by selectively shifting certain peaks in spectra of the ultrafast version of spin echo correlated spectroscopy (UFSECSY). This method can also serve as a powerful tool to obtain high-resolution correlated spectra in inhomogeneous magnetic fields for its resistance to any inhomogeneity in the F1 dimension inherited from UFSECSY. Theoretical derivations and experiments have been carried out to demonstrate performances of the proposed method. Results show that the spectral width in spatial encoding dimension can be reduced by shortening distances between cross peaks and axial peaks with the proposed method and the expected resolution improvement can be achieved. Finally, the shifting-absent spectrum can be recovered readily by post-processing.

Novel methods for estimating 3D distributions of radioactive isotopes in materials

NASA Astrophysics Data System (ADS)

Iwamoto, Y.; Kataoka, J.; Kishimoto, A.; Nishiyama, T.; Taya, T.; Okochi, H.; Ogata, H.; Yamamoto, S.

2016-09-01

In recent years, various gamma-ray visualization techniques, or gamma cameras, have been proposed. These techniques are extremely effective for identifying "hot spots" or regions where radioactive isotopes are accumulated. Examples of such would be nuclear-disaster-affected areas such as Fukushima or the vicinity of nuclear reactors. However, the images acquired with a gamma camera do not include distance information between radioactive isotopes and the camera, and hence are "degenerated" in the direction of the isotopes. Moreover, depth information in the images is lost when the isotopes are embedded in materials, such as water, sand, and concrete. Here, we propose two methods of obtaining depth information of radioactive isotopes embedded in materials by comparing (1) their spectra and (2) images of incident gamma rays scattered by the materials and direct gamma rays. In the first method, the spectra of radioactive isotopes and the ratios of scattered to direct gamma rays are obtained. We verify experimentally that the ratio increases with increasing depth, as predicted by simulations. Although the method using energy spectra has been studied for a long time, an advantage of our method is the use of low-energy (50-150 keV) photons as scattered gamma rays. In the second method, the spatial extent of images obtained for direct and scattered gamma rays is compared. By performing detailed Monte Carlo simulations using Geant4, we verify that the spatial extent of the position where gamma rays are scattered increases with increasing depth. To demonstrate this, we are developing various gamma cameras to compare low-energy (scattered) gamma-ray images with fully photo-absorbed gamma-ray images. We also demonstrate that the 3D reconstruction of isotopes/hotspots is possible with our proposed methods. These methods have potential applications in the medical fields, and in severe environments such as the nuclear-disaster-affected areas in Fukushima.

Development of Infrared Library Search Prefilters for Automotive Clear Coats from Simulated Attenuated Total Reflection (ATR) Spectra.

PubMed

Perera, Undugodage Don Nuwan; Nishikida, Koichi; Lavine, Barry K

2018-06-01

A previously published study featuring an attenuated total reflection (ATR) simulation algorithm that mitigated distortions in ATR spectra was further investigated to evaluate its efficacy to enhance searching of infrared (IR) transmission libraries. In the present study, search prefilters were developed from transformed ATR spectra to identify the assembly plant of a vehicle from ATR spectra of the clear coat layer. A total of 456 IR transmission spectra from the Paint Data Query (PDQ) database that spanned 22 General Motors assembly plants and served as a training set cohort were transformed into ATR spectra by the simulation algorithm. These search prefilters were formulated using the fingerprint region (1500 cm -1 to 500 cm -1 ). Both the transformed ATR spectra (training set) and the experimental ATR spectra (validation set) were preprocessed for pattern recognition analysis using the discrete wavelet transform, which increased the signal-to-noise of the ATR spectra by concentrating the signal in specific wavelet coefficients. Attenuated total reflection spectra of 14 clear coat samples (validation set) measured with a Nicolet iS50 Fourier transform IR spectrometer were correctly classified as to assembly plant(s) of the automotive vehicle from which the paint sample originated using search prefilters developed from 456 simulated ATR spectra. The ATR simulation (transformation) algorithm successfully facilitated spectral library matching of ATR spectra against IR transmission spectra of automotive clear coats in the PDQ database.

A sampling procedure to guide the collection of narrow-band, high-resolution spatially and spectrally representative reflectance data. [satellite imagery of earth resources

NASA Technical Reports Server (NTRS)

Brand, R. R.; Barker, J. L.

1983-01-01

A multistage sampling procedure using image processing, geographical information systems, and analytical photogrammetry is presented which can be used to guide the collection of representative, high-resolution spectra and discrete reflectance targets for future satellite sensors. The procedure is general and can be adapted to characterize areas as small as minor watersheds and as large as multistate regions. Beginning with a user-determined study area, successive reductions in size and spectral variation are performed using image analysis techniques on data from the Multispectral Scanner, orbital and simulated Thematic Mapper, low altitude photography synchronized with the simulator, and associated digital data. An integrated image-based geographical information system supports processing requirements.

Tracing the potential planet-forming regions around seven pre-main-sequence stars

NASA Astrophysics Data System (ADS)

Schegerer, A. A.; Wolf, S.; Hummel, C. A.; Quanz, S. P.; Richichi, A.

2009-07-01

Aims: We investigate the nature of the innermost regions with radii of several AUs of seven circumstellar disks around pre-main-sequence stars, T Tauri stars in particular. Our object sample contains disks apparently at various stages of their evolution. Both single stars and spatially resolved binaries are considered. In particular, we search for inner disk gaps as proposed for several young stellar objects (YSOs). When analyzing the underlying dust population in the atmosphere of circumstellar disks, the shape of the 10 μm feature should additionally be investigated. Methods: We performed interferometric observations in N band (8-13 μm) with the Mid-Infrared Interferometric Instrument (MIDI) at the Very Large Telescope Interferometer (VLTI) using baseline lengths of between 54 m and 127 m. The data analysis is based on radiative-transfer simulations using the Monte Carlo code MC3D by modeling simultaneously the spectral energy distribution (SED), N band spectra, and interferometric visibilities. Correlated and uncorrelated N band spectra are compared to investigate the radial distribution of the dust composition of the disk atmosphere. Results: Spatially resolved mid-infrared (MIR) emission was detected in all objects. For four objects (DR Tau, RU Lup, S CrA N, and S CrA S), the observed N band visibilities and corresponding SEDs could be simultaneously simulated using a parameterized active disk-model. For the more evolved objects of our sample, HD 72106 and HBC 639, a purely passive disk-model provides the closest fit. The visibilities inferred for the source RU Lup allow the presence of an inner disk gap. For the YSO GW Ori, one of two visibility measurements could not be simulated by our modeling approach. All uncorrelated spectra reveal the 10 μm silicate emission feature. In contrast to this, some correlated spectra of the observations of the more evolved objects do not show this feature, indicating a lack of small silicates in the inner versus the outer regions of these disks. We conclude from this observational result that more evolved dust grains can be found in the more central disk regions. Based on observations made with Telescopes of the European Organisation for Astronomical Research in the Southern Hemisphere (ESO) at the Paranal Observatory, Chile, under the programs 074.C-0342(A), 075.C-0064(A,B), 075.C-0413(A,B), and 076.C-0356(A). Appendix A is only available in electronic form at http://www.aanda.org

Monte Carlo simulation of semiconductor detector response to (222)Rn and (220)Rn environments.

PubMed

Irlinger, J; Trinkl, S; Wielunksi, M; Tschiersch, J; Rühm, W

2016-07-01

A new electronic radon/thoron monitor employing semiconductor detectors based on a passive diffusion chamber design has been recently developed at the Helmholtz Zentrum München (HMGU). This device allows for acquisition of alpha particle energy spectra, in order to distinguish alpha particles originating from radon and radon progeny decays, as well as those originating from thoron and its progeny decays. A Monte-Carlo application is described which uses the Geant4 toolkit to simulate these alpha particle spectra. Reasonable agreement between measured and simulated spectra were obtained for both (220)Rn and (222)Rn, in the energy range between 1 and 10 MeV. Measured calibration factors could be reproduced by the simulation, given the uncertainties involved in the measurement and simulation. The simulated alpha particle spectra can now be used to interpret spectra measured in mixed radon/thoron atmospheres. The results agreed well with measurements performed in both radon and thoron gas environments. It is concluded that the developed simulation allows for an accurate prediction of calibration factors and alpha particle energy spectra. Copyright © 2016 Elsevier Ltd. All rights reserved.

On the origin of X-ray spectra in luminous blazars

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sikora, Marek; Janiak, Mateusz; Nalewajko, Krzysztof

2013-11-26

Gamma-ray luminosities of some quasar-associated blazars imply jet powers reaching values comparable to the accretion power even if assuming very strong Doppler boosting and very high efficiency of gamma-ray production. With much lower radiative efficiencies of protons than of electrons, and the recent reports of very strong coupling of electrons with shock-heated protons indicated by particle-in-cell simulations, the leptonic models seem to be strongly favored over the hadronic ones. However, the electron-proton coupling combined with the external-radiation-Compton (ERC) models of gamma-ray production in leptonic models predict extremely hard X-ray spectra, with energy indices α x ~ 0. This is inconsistentmore » with the observed 2-10 keV slopes of blazars, which cluster around α x ~ 0.6. This problem can be resolved by assuming that electrons can be efficiently cooled down radiatively to non-relativistic energies, or that blazar spectra are entirely dominated by the synchrotron self-Compton (SSC) component up to at least 10 keV. Here, we show that the required cooling can be sufficiently efficient only at distances r < 0.03 pc. SSC spectra, on the other hand, can be produced roughly co-spatially with the observed synchrotron and ERC components, which are most likely located roughly at a parsec scale. We show that the dominant SSC component can also be produced much further than the dominant synchrotron and ERC components, at distances of gsim 10 pc. Hence, depending on the spatial distribution of the energy dissipation along the jet, one may expect to see γ-ray/optical events with either correlated or uncorrelated X-rays. In all cases the number of e +e – pairs per proton is predicted to be very low. The direct verification of the proposed SSC scenario, and particularly the question of the co-spatiality of the SSC component with other spectral components, requires sensitive observations in the hard X-ray band. Lastly, this is now possible with the deployment of the NuSTAR satellite, providing the required sensitivity to monitor the details of the hard X-ray spectra of blazars in the range where the ERC component is predicted to start dominating over the SSC component.« less

SPATIALLY RESOLVED SPECTROSCOPY OF EUROPA’S LARGE-SCALE COMPOSITIONAL UNITS AT 3–4 μ m WITH KECK NIRSPEC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fischer, P. D.; Brown, M. E.; Trumbo, S. K.

2017-01-01

We present spatially resolved spectroscopic observations of Europa’s surface at 3–4 μ m obtained with the near-infrared spectrograph and adaptive optics system on the Keck II telescope. These are the highest quality spatially resolved reflectance spectra of Europa’s surface at 3–4 μ m. The observations spatially resolve Europa’s large-scale compositional units at a resolution of several hundred kilometers. The spectra show distinct features and geographic variations associated with known compositional units; in particular, large-scale leading hemisphere chaos shows a characteristic longward shift in peak reflectance near 3.7 μ m compared to icy regions. These observations complement previous spectra of large-scalemore » chaos, and can aid efforts to identify the endogenous non-ice species.« less

Spin-wave energy dispersion of a frustrated spin-½ Heisenberg antiferromagnet on a stacked square lattice.

PubMed

Majumdar, Kingshuk

2011-03-23

The effects of interlayer coupling and spatial anisotropy on the spin-wave excitation spectra of a three-dimensional spatially anisotropic, frustrated spin-½ Heisenberg antiferromagnet (HAFM) are investigated for the two ordered phases using second-order spin-wave expansion. We show that the second-order corrections to the spin-wave energies are significant and find that the energy spectra of the three-dimensional HAFM have similar qualitative features to the energy spectra of the two-dimensional HAFM on a square lattice. We also discuss the features that can provide experimental measures for the strength of the interlayer coupling, spatial anisotropy parameter, and magnetic frustration.

Near-edge X-ray refraction fine structure microscopy

DOE PAGES

Farmand, Maryam; Celestre, Richard; Denes, Peter; ...

2017-02-06

We demonstrate a method for obtaining increased spatial resolution and specificity in nanoscale chemical composition maps through the use of full refractive reference spectra in soft x-ray spectro-microscopy. Using soft x-ray ptychography, we measure both the absorption and refraction of x-rays through pristine reference materials as a function of photon energy and use these reference spectra as the basis for decomposing spatially resolved spectra from a heterogeneous sample, thereby quantifying the composition at high resolution. While conventional instruments are limited to absorption contrast, our novel refraction based method takes advantage of the strongly energy dependent scattering cross-section and can seemore » nearly five-fold improved spatial resolution on resonance.« less

X-ray induced dimerization of cinnamic acid: Time-resolved inelastic X-ray scattering study

NASA Astrophysics Data System (ADS)

Inkinen, Juho; Niskanen, Johannes; Talka, Tuomas; Sahle, Christoph J.; Müller, Harald; Khriachtchev, Leonid; Hashemi, Javad; Akbari, Ali; Hakala, Mikko; Huotari, Simo

2015-11-01

A classic example of solid-state topochemical reactions is the ultraviolet-light induced photodimerization of α-trans-cinnamic acid (CA). Here, we report the first observation of an X-ray-induced dimerization of CA and monitor it in situ using nonresonant inelastic X-ray scattering spectroscopy (NRIXS). The time-evolution of the carbon core-electron excitation spectra shows the effects of two X-ray induced reactions: dimerization on a short time-scale and disintegration on a long time-scale. We used spectrum simulations of CA and its dimerization product, α-truxillic acid (TA), to gain insight into the dimerization effects. From the time-resolved spectra, we extracted component spectra and time-dependent weights corresponding to CA and TA. The results suggest that the X-ray induced dimerization proceeds homogeneously in contrast to the dimerization induced by ultraviolet light. We also utilized the ability of NRIXS for direct tomography with chemical-bond contrast to image the spatial progress of the reactions in the sample crystal. Our work paves the way for other time-resolved studies on chemical reactions using inelastic X-ray scattering.

X-ray induced dimerization of cinnamic acid: Time-resolved inelastic X-ray scattering study

PubMed Central

Inkinen, Juho; Niskanen, Johannes; Talka, Tuomas; Sahle, Christoph J.; Müller, Harald; Khriachtchev, Leonid; Hashemi, Javad; Akbari, Ali; Hakala, Mikko; Huotari, Simo

2015-01-01

A classic example of solid-state topochemical reactions is the ultraviolet-light induced photodimerization of α-trans-cinnamic acid (CA). Here, we report the first observation of an X-ray-induced dimerization of CA and monitor it in situ using nonresonant inelastic X-ray scattering spectroscopy (NRIXS). The time-evolution of the carbon core-electron excitation spectra shows the effects of two X-ray induced reactions: dimerization on a short time-scale and disintegration on a long time-scale. We used spectrum simulations of CA and its dimerization product, α-truxillic acid (TA), to gain insight into the dimerization effects. From the time-resolved spectra, we extracted component spectra and time-dependent weights corresponding to CA and TA. The results suggest that the X-ray induced dimerization proceeds homogeneously in contrast to the dimerization induced by ultraviolet light. We also utilized the ability of NRIXS for direct tomography with chemical-bond contrast to image the spatial progress of the reactions in the sample crystal. Our work paves the way for other time-resolved studies on chemical reactions using inelastic X-ray scattering. PMID:26568420

Spectral kinetic energy transfer in turbulent premixed reacting flows.

PubMed

Towery, C A Z; Poludnenko, A Y; Urzay, J; O'Brien, J; Ihme, M; Hamlington, P E

2016-05-01

Spectral kinetic energy transfer by advective processes in turbulent premixed reacting flows is examined using data from a direct numerical simulation of a statistically planar turbulent premixed flame. Two-dimensional turbulence kinetic-energy spectra conditioned on the planar-averaged reactant mass fraction are computed through the flame brush and variations in the spectra are connected to terms in the spectral kinetic energy transport equation. Conditional kinetic energy spectra show that turbulent small-scale motions are suppressed in the burnt combustion products, while the energy content of the mean flow increases. An analysis of spectral kinetic energy transfer further indicates that, contrary to the net down-scale transfer of energy found in the unburnt reactants, advective processes transfer energy from small to large scales in the flame brush close to the products. Triadic interactions calculated through the flame brush show that this net up-scale transfer of energy occurs primarily at spatial scales near the laminar flame thermal width. The present results thus indicate that advective processes in premixed reacting flows contribute to energy backscatter near the scale of the flame.

Characterizing extrasolar terrestrial planets with reflected, emitted and transmitted spectra.

PubMed

Tinetti, Giovanna

2006-12-01

NASA and ESA are planning missions to directly detect and characterize terrestrial planets outside our solar system (nominally NASA-Terrestrial Planet Finder and ESA-DARWIN missions). These missions will provide our first opportunity to spectroscopically study the global characteristics of those planets, and search for signs of habitability and life. We have used spatially and spectrally-resolved models to explore the observational sensitivity to changes in atmospheric and surface properties, and the detectability of surface biosignatures, in the globally averaged spectra and light-curves of the Earth. Atmospheric signatures of Earth-size exoplanets might be detected, in a near future, by stellar occultation as well. Detectability depends on planet's size, atmospheric composition, cloud cover and stellar type. According to our simulations, Earth's land vegetation signature (red-edge) is potentially visible in the disk-averaged spectra, even with cloud cover, and when the signal is averaged over the daily time scale. Marine vegetation is far more difficult to detect. We explored also the detectability of an exo-vegetation responsible for producing a signature that is red-shifted with respect to the Earth vegetation's one.

Retinal image quality and visual stimuli processing by simulation of partial eye cataract

NASA Astrophysics Data System (ADS)

Ozolinsh, Maris; Danilenko, Olga; Zavjalova, Varvara

2016-10-01

Visual stimuli were demonstrated on a 4.3'' mobile phone screen inside a "Virtual Reality" adapter that allowed separation of the left and right eye visual fields. Contrast of the retina image thus can be controlled by the image on the phone screen and parallel to that at appropriate geometry by the AC voltage applied to scattering PDLC cell inside the adapter. Such optical pathway separation allows to demonstrate to both eyes spatially variant images, that after visual binocular fusion acquire their characteristic indications. As visual stimuli we used grey and different color (two opponent components to vision - red-green in L*a*b* color space) spatially periodical stimuli for left and right eyes; and with spatial content that by addition or subtraction resulted as clockwise or counter clockwise slanted Gabor gratings. We performed computer modeling with numerical addition or subtraction of signals similar to processing in brain via stimuli input decomposition in luminance and color opponency components. It revealed the dependence of the perception psychophysical equilibrium point between clockwise or counter clockwise perception of summation on one eye image contrast and color saturation, and on the strength of the retinal aftereffects. Existence of a psychophysical equilibrium point in perception of summation is only in the presence of a prior adaptation to a slanted periodical grating and at the appropriate slant orientation of adaptation grating and/or at appropriate spatial grating pattern phase according to grating nods. Actual observer perception experiments when one eye images were deteriorated by simulated cataract approved the shift of mentioned psychophysical equilibrium point on the degree of artificial cataract. We analyzed also the mobile devices stimuli emission spectra paying attention to areas sensitive to macula pigments absorption spectral maxima and blue areas where the intense irradiation can cause in abnormalities in periodic melatonin regeneration and deviations in regular circadian rhythms. Therefore participants in vision studies using "Virtual Reality" appliances with fixed vision fields and emitting a spike liked spectral bands (on basis of OLED and AMOLED diodes) different from spectra of ambient illuminators should be accordingly warned about potential health risks.

DISENTANGLING AGN AND STAR FORMATION ACTIVITY AT HIGH REDSHIFT USING HUBBLE SPACE TELESCOPE GRISM SPECTROSCOPY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bridge, Joanna S.; Zeimann, Gregory R.; Trump, Jonathan R.

2016-08-01

Differentiating between active galactic nucleus (AGN) activity and star formation in z ∼ 2 galaxies is difficult because traditional methods, such as line-ratio diagnostics, change with redshift, while multi-wavelength methods (X-ray, radio, IR) are sensitive to only the brightest AGNs. We have developed a new method for spatially resolving emission lines using the Hubble Space Telescope /Wide Field Camera 3 G141 grism spectra and quantifying AGN activity through the spatial gradient of the [O iii]/H β line ratio. Through detailed simulations, we show that our novel line-ratio gradient approach identifies ∼40% more low-mass and obscured AGNs than obtained by classicalmore » methods. Based on our simulations, we developed a relationship that maps the stellar mass, star formation rate, and measured [O iii]/H β gradient to the AGN Eddington ratio. We apply our technique to previously studied stacked samples of galaxies at z ∼ 2 and find that our results are consistent with these studies. This gradient method will also be able to inform other areas of galaxy evolution science, such as inside-out quenching and metallicity gradients, and will be widely applicable to future spatially resolved James Webb Space Telescope data.« less

Effects of Time-Dependent Inflow Perturbations on Turbulent Flow in a Street Canyon

NASA Astrophysics Data System (ADS)

Duan, G.; Ngan, K.

2017-12-01

Urban flow and turbulence are driven by atmospheric flows with larger horizontal scales. Since building-resolving computational fluid dynamics models typically employ steady Dirichlet boundary conditions or forcing, the accuracy of numerical simulations may be limited by the neglect of perturbations. We investigate the sensitivity of flow within a unit-aspect-ratio street canyon to time-dependent perturbations near the inflow boundary. Using large-eddy simulation, time-periodic perturbations to the streamwise velocity component are incorporated via the nudging technique. Spatial averages of pointwise differences between unperturbed and perturbed velocity fields (i.e., the error kinetic energy) show a clear dependence on the perturbation period, though spatial structures are largely insensitive to the time-dependent forcing. The response of the error kinetic energy is maximized for perturbation periods comparable to the time scale of the mean canyon circulation. Frequency spectra indicate that this behaviour arises from a resonance between the inflow forcing and the mean motion around closed streamlines. The robustness of the results is confirmed using perturbations derived from measurements of roof-level wind speed.

Scaling effect of fraction of vegetation cover retrieved by algorithms based on linear mixture model

NASA Astrophysics Data System (ADS)

Obata, Kenta; Miura, Munenori; Yoshioka, Hiroki

2010-08-01

Differences in spatial resolution among sensors have been a source of error among satellite data products, known as a scaling effect. This study investigates the mechanism of the scaling effect on fraction of vegetation cover retrieved by a linear mixture model which employs NDVI as one of the constraints. The scaling effect is induced by the differences in texture, and the differences between the true endmember spectra and the endmember spectra assumed during retrievals. A mechanism of the scaling effect was analyzed by focusing on the monotonic behavior of spatially averaged FVC as a function of spatial resolution. The number of endmember is limited into two to proceed the investigation analytically. Although the spatially-averaged NDVI varies monotonically along with spatial resolution, the corresponding FVC values does not always vary monotonically. The conditions under which the averaged FVC varies monotonically for a certain sequence of spatial resolutions, were derived analytically. The increasing and decreasing trend of monotonic behavior can be predicted from the true and assumed endmember spectra of vegetation and non-vegetation classes regardless the distributions of the vegetation class within a fixed area. The results imply that the scaling effect on FVC is more complicated than that on NDVI, since, unlike NDVI, FVC becomes non-monotonic under a certain condition determined by the true and assumed endmember spectra.

Speckle reduction in digital holography with resampling ring masks

NASA Astrophysics Data System (ADS)

Zhang, Wenhui; Cao, Liangcai; Jin, Guofan

2018-01-01

One-shot digital holographic imaging has the advantages of high stability and low temporal cost. However, the reconstruction is affected by the speckle noise. Resampling ring-mask method in spectrum domain is proposed for speckle reduction. The useful spectrum of one hologram is divided into several sub-spectra by ring masks. In the reconstruction, angular spectrum transform is applied to guarantee the calculation accuracy which has no approximation. N reconstructed amplitude images are calculated from the corresponding sub-spectra. Thanks to speckle's random distribution, superimposing these N uncorrelated amplitude images would lead to a final reconstructed image with lower speckle noise. Normalized relative standard deviation values of the reconstructed image are used to evaluate the reduction of speckle. Effect of the method on the spatial resolution of the reconstructed image is also quantitatively evaluated. Experimental and simulation results prove the feasibility and effectiveness of the proposed method.

Laser absorption spectroscopy for measurement of He metastable atoms of a microhollow cathode plasma

NASA Astrophysics Data System (ADS)

Ueno, Keisuke; Kamebuchi, Kenta; Kakutani, Jiro; Matsuoka, Leo; Namba, Shinichi; Fujii, Keisuke; Shikama, Taiichi; Hasuo, Masahiro

2018-01-01

We generated a 0.3-mm-diameter DC, hollow-cathode helium discharge in a gas pressure range of 10-80 kPa. In discharge plasmas, we measured position-dependent laser absorption spectra for helium 23S1-23P0 transition with a spatial resolution of 55 µm. From the results of the analysis of the measured spectra using Voigt functions and including both the Doppler and collision broadening, we produced two-dimensional maps of the metastable 23S1 atomic densities and gas temperatures of the plasmas. We found that, at all pressures, the gas temperatures were approximately uniform in space with values in the range of 400-1500 K and the 23S1 atomic densities were ˜1019 m-3. We also found that the two-dimensional density distribution profiles became ring-shaped at high gas pressures, which is qualitatively consistent with the two-dimensional fluid simulation results.

Using Large-Eddy Simulations to Define Spectral and Coherence Characteristics of the Hurricane Boundary Layer for Wind-Energy Applications

NASA Astrophysics Data System (ADS)

Worsnop, Rochelle P.; Bryan, George H.; Lundquist, Julie K.; Zhang, Jun A.

2017-10-01

Offshore wind-energy development is planned for regions where hurricanes commonly occur, such as the USA Atlantic Coast. Even the most robust wind-turbine design (IEC Class I) may be unable to withstand a Category-2 hurricane (hub-height wind speeds >50 m s^{-1}). Characteristics of the hurricane boundary layer that affect the structural integrity of turbines, especially in major hurricanes, are poorly understood, primarily due to a lack of adequate observations that span typical turbine heights (<200 m above sea level). To provide these data, we use large-eddy simulations to produce wind profiles of an idealized Category-5 hurricane at high spatial (10 m) and temporal (0.1 s) resolution. By comparison with unique flight-level observations from a field project, we find that a relatively simple configuration of the Cloud Model I model accurately represents the properties of Hurricane Isabel (2003) in terms of mean wind speeds, wind-speed variances, and power spectra. Comparisons of power spectra and coherence curves derived from our hurricane simulations to those used in current turbine design standards suggest that adjustments to these standards may be needed to capture characteristics of turbulence seen within the simulated hurricane boundary layer. To enable improved design standards for wind turbines to withstand hurricanes, we suggest modifications to account for shifts in peak power to higher frequencies and greater spectral coherence at large separations.

A Comparative Study of Simulated and Measured Main Landing Gear Noise for Large Civil Transports

NASA Technical Reports Server (NTRS)

Konig, Benedikt; Fares, Ehab; Ravetta, Patricio; Khorrami, Mehdi R.

2017-01-01

Computational results for the NASA 26%-scale model of a six-wheel main landing gear with and without a toboggan-shaped noise reduction fairing are presented. The model is a high-fidelity representation of a Boeing 777-200 aircraft main landing gear. A lattice Boltzmann method was used to simulate the unsteady flow around the model in isolation. The computations were conducted in free-air at a Mach number of 0.17, matching a recent acoustic test of the same gear model in the Virginia Tech Stability Wind Tunnel in its anechoic configuration. Results obtained on a set of grids with successively finer spatial resolution demonstrate the challenge in resolving/capturing the flow field for the smaller components of the gear and their associated interactions, and the resulting effects on the high-frequency segment of the farfield noise spectrum. Farfield noise spectra were computed based on an FWH integral approach, with simulated pressures on the model solid surfaces or flow-field data extracted on a set of permeable surfaces enclosing the model as input. Comparison of these spectra with microphone array measurements obtained in the tunnel indicated that, for the present complex gear model, the permeable surfaces provide a more accurate representation of farfield noise, suggesting that volumetric effects are not negligible. The present study also demonstrates that good agreement between simulated and measured farfield noise can be achieved if consistent post-processing is applied to both physical and synthetic pressure records at array microphone locations.

Using Large-Eddy Simulations to Define Spectral and Coherence Characteristics of the Hurricane Boundary Layer for Wind-Energy Applications

DOE PAGES

Worsnop, Rochelle P.; Bryan, George H.; Lundquist, Julie K.; ...

2017-06-08

Offshore wind-energy development is planned for regions where hurricanes commonly occur, such as the USA Atlantic Coast. Even the most robust wind-turbine design (IEC Class I) may be unable to withstand a Category-2 hurricane (hub-height wind speeds >50 m s -1). Characteristics of the hurricane boundary layer that affect the structural integrity of turbines, especially in major hurricanes, are poorly understood, primarily due to a lack of adequate observations that span typical turbine heights (<200 m above sea level). To provide these data, we use large-eddy simulations to produce wind profiles of an idealized Category-5 hurricane at high spatial (10more » m) and temporal (0.1 s) resolution. By comparison with unique flight-level observations from a field project, we find that a relatively simple configuration of the Cloud Model I model accurately represents the properties of Hurricane Isabel (2003) in terms of mean wind speeds, wind-speed variances, and power spectra. Comparisons of power spectra and coherence curves derived from our hurricane simulations to those used in current turbine design standards suggest that adjustments to these standards may be needed to capture characteristics of turbulence seen within the simulated hurricane boundary layer. To enable improved design standards for wind turbines to withstand hurricanes, we suggest modifications to account for shifts in peak power to higher frequencies and greater spectral coherence at large separations.« less

Using Large-Eddy Simulations to Define Spectral and Coherence Characteristics of the Hurricane Boundary Layer for Wind-Energy Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Worsnop, Rochelle P.; Bryan, George H.; Lundquist, Julie K.

Offshore wind-energy development is planned for regions where hurricanes commonly occur, such as the USA Atlantic Coast. Even the most robust wind-turbine design (IEC Class I) may be unable to withstand a Category-2 hurricane (hub-height wind speeds >50 m s -1). Characteristics of the hurricane boundary layer that affect the structural integrity of turbines, especially in major hurricanes, are poorly understood, primarily due to a lack of adequate observations that span typical turbine heights (<200 m above sea level). To provide these data, we use large-eddy simulations to produce wind profiles of an idealized Category-5 hurricane at high spatial (10more » m) and temporal (0.1 s) resolution. By comparison with unique flight-level observations from a field project, we find that a relatively simple configuration of the Cloud Model I model accurately represents the properties of Hurricane Isabel (2003) in terms of mean wind speeds, wind-speed variances, and power spectra. Comparisons of power spectra and coherence curves derived from our hurricane simulations to those used in current turbine design standards suggest that adjustments to these standards may be needed to capture characteristics of turbulence seen within the simulated hurricane boundary layer. To enable improved design standards for wind turbines to withstand hurricanes, we suggest modifications to account for shifts in peak power to higher frequencies and greater spectral coherence at large separations.« less

Earthquake cycle modeling of multi-segmented faults: dynamic rupture and ground motion simulation of the 1992 Mw 7.3 Landers earthquake.

NASA Astrophysics Data System (ADS)

Petukhin, A.; Galvez, P.; Somerville, P.; Ampuero, J. P.

2017-12-01

We perform earthquake cycle simulations to study the characteristics of source scaling relations and strong ground motions and in multi-segmented fault ruptures. For earthquake cycle modeling, a quasi-dynamic solver (QDYN, Luo et al, 2016) is used to nucleate events and the fully dynamic solver (SPECFEM3D, Galvez et al., 2014, 2016) is used to simulate earthquake ruptures. The Mw 7.3 Landers earthquake has been chosen as a target earthquake to validate our methodology. The SCEC fault geometry for the three-segmented Landers rupture is included and extended at both ends to a total length of 200 km. We followed the 2-D spatial correlated Dc distributions based on Hillers et. al. (2007) that associates Dc distribution with different degrees of fault maturity. The fault maturity is related to the variability of Dc on a microscopic scale. Large variations of Dc represents immature faults and lower variations of Dc represents mature faults. Moreover we impose a taper (a-b) at the fault edges and limit the fault depth to 15 km. Using these settings, earthquake cycle simulations are performed to nucleate seismic events on different sections of the fault, and dynamic rupture modeling is used to propagate the ruptures. The fault segmentation brings complexity into the rupture process. For instance, the change of strike between fault segments enhances strong variations of stress. In fact, Oglesby and Mai (2012) show the normal stress varies from positive (clamping) to negative (unclamping) between fault segments, which leads to favorable or unfavorable conditions for rupture growth. To replicate these complexities and the effect of fault segmentation in the rupture process, we perform earthquake cycles with dynamic rupture modeling and generate events similar to the Mw 7.3 Landers earthquake. We extract the asperities of these events and analyze the scaling relations between rupture area, average slip and combined area of asperities versus moment magnitude. Finally, the simulated ground motions will be validated by comparison of simulated response spectra with recorded response spectra and with response spectra from ground motion prediction models. This research is sponsored by the Japan Nuclear Regulation Authority.

Observational filter for limb sounders applied to convective gravity waves

NASA Astrophysics Data System (ADS)

Trinh, Quang Thai; Preusse, Peter; Riese, Martin; Kalisch, Silvio

Gravity waves (GWs) play a key role in the dynamics of the middle atmosphere. In the current work, simulated spectral distribution in term of horizontal and vertical wavenumber of GW momentum flux (GWMF) is analysed by applying an accurate observational filter, which consider sensitivity and sampling geometry of satellite instruments. For this purpose, GWs are simulated for January 2008 by coupling GROGRAT (gravity wave regional or global ray tracer) and ray-based spectral parameterization of convective gravity wave drag (CGWD). Atmospheric background is taken from MERRA (Modern-Era Retrospective Analysis For Research And Applications) data. GW spectra of different spatial and temporal scales from parameterization of CGWD (MF1, MF2, MF3) at 25 km altitude are considered. The observational filter contains the following elements: determination of the wavelength along the line of sight, application of the visibility filter from Preusse et al, JGR, 2002, determination of the along-track wavelength, and aliasing correction as well as correction of GWMF due to larger horizontal wavelength along-track. Sensitivity and sampling geometries of the SABER (Sounding of the Atmosphere using Broadband Emission Radiometry) and HIRDLS (High Resolution Dynamics Limb Sounder) are simulated. Results show that all spectra are shifted to the direction of longer horizontal and vertical wavelength after applying the observational filter. Spectrum MF1 is most influenced and MF3 is least influenced by this filter. Part of the spectra, related to short horizontal wavelength, is cut off and flipped to the part of longer horizontal wavelength by aliasing. Sampling geometry of HIRDLS allows to see a larger part of the spectrum thanks to shorter sampling profile distance. A better vertical resolution of the HIRDLS instrument also helps to increase its sensitivity.

Observational filter for limb sounders applied to convective gravity waves

NASA Astrophysics Data System (ADS)

Trinh, Thai; Kalisch, Silvio; Preusse, Peter; Riese, Martin

2014-05-01

Gravity waves (GWs) play a key role in the dynamics of the middle atmosphere. In the current work, simulated spectral distribution in term of horizontal and vertical wavenumber of GW momentum flux (GWMF) is analysed by applying an accurate observational filter, which consider sensitivity and sampling geometry of satellite instruments. For this purpose, GWs are simulated for January 2008 by coupling GROGRAT (gravity wave regional or global ray tracer) and ray-based spectral parameterization of convective gravity wave drag (CGWD). Atmospheric background is taken from MERRA (Modern-Era Retrospective Analysis For Research And Applications) data. GW spectra of different spatial and temporal scales from parameterization of CGWD (MF1, MF2, MF3) at 25 km altitude are considered. The observational filter contains the following elements: determination of the wavelength along the line of sight, application of the visibility filter from Preusse et al, JGR, 2002, determination of the along-track wavelength, and aliasing correction as well as correction of GWMF due to larger horizontal wavelength along-track. Sensitivity and sampling geometries of the SABER (Sounding of the Atmosphere using Broadband Emission Radiometry) and HIRDLS (High Resolution Dynamics Limb Sounder) are simulated. Results show that all spectra are shifted to the direction of longer horizontal and vertical wavelength after applying the observational filter. Spectrum MF1 is most influenced and MF3 is least influenced by this filter. Part of the spectra, related to short horizontal wavelength, is cut off and flipped to the part of longer horizontal wavelength by aliasing. Sampling geometry of HIRDLS allows to see a larger part of the spectrum thanks to shorter sampling profile distance. A better vertical resolution of the HIRDLS instrument also helps to increase its sensitivity.

A new class of finite element variational multiscale turbulence models for incompressible magnetohydrodynamics

DOE PAGES

Sondak, D.; Shadid, J. N.; Oberai, A. A.; ...

2015-04-29

New large eddy simulation (LES) turbulence models for incompressible magnetohydrodynamics (MHD) derived from the variational multiscale (VMS) formulation for finite element simulations are introduced. The new models include the variational multiscale formulation, a residual-based eddy viscosity model, and a mixed model that combines both of these component models. Each model contains terms that are proportional to the residual of the incompressible MHD equations and is therefore numerically consistent. Moreover, each model is also dynamic, in that its effect vanishes when this residual is small. The new models are tested on the decaying MHD Taylor Green vortex at low and highmore » Reynolds numbers. The evaluation of the models is based on comparisons with available data from direct numerical simulations (DNS) of the time evolution of energies as well as energy spectra at various discrete times. Thus a numerical study, on a sequence of meshes, is presented that demonstrates that the large eddy simulation approaches the DNS solution for these quantities with spatial mesh refinement.« less

3D Modeling of Forbidden Line Emission in the Binary Wind Interaction Region of Eta Carinae

NASA Technical Reports Server (NTRS)

Madura, Thomas; Gull, T. R.; Owocki, S.; Okazaki, A. T.; Russell, C. M. P.

2010-01-01

We present recent work using three-dimensional (3D) Smoothed Particle Hydrodynamics (SPH) simulations to model the high ([Fe III], [Ar III], [Ne III] and [S III]) and low ([Fe II], [Ni II]) ionization forbidden emission lines observed in Eta Carinae using the HST/STIS. These structures are interpreted as the time-averaged, outer extensions of the primary wind and the wind-wind interaction region directly excited by the FUV of the hot companion star of this massive binary system. We discuss how analyzing the results of the 3D SPH simulations and synthetic slit spectra and comparing them to the spectra obtained with the HST/STIS helps us determine the absolute orientation of the binary orbit and helps remove the degeneracy inherent to models based solely on the observed RXTE X-ray light curve. A key point of this work is that spatially resolved observations like those with HST/STIS and comparison to 3D models are necessary to determine the alignment or misalignment of the orbital angular momentum axis with the Homunculus, or correspondingly, the alignment of the orbital plane with the Homunculus skirt.

Multifractal Analysis of Seismically Induced Soft-Sediment Deformation Structures Imaged by X-Ray Computed Tomography

NASA Astrophysics Data System (ADS)

Nakashima, Yoshito; Komatsubara, Junko

Unconsolidated soft sediments deform and mix complexly by seismically induced fluidization. Such geological soft-sediment deformation structures (SSDSs) recorded in boring cores were imaged by X-ray computed tomography (CT), which enables visualization of the inhomogeneous spatial distribution of iron-bearing mineral grains as strong X-ray absorbers in the deformed strata. Multifractal analysis was applied to the two-dimensional (2D) CT images with various degrees of deformation and mixing. The results show that the distribution of the iron-bearing mineral grains is multifractal for less deformed/mixed strata and almost monofractal for fully mixed (i.e. almost homogenized) strata. Computer simulations of deformation of real and synthetic digital images were performed using the egg-beater flow model. The simulations successfully reproduced the transformation from the multifractal spectra into almost monofractal spectra (i.e. almost convergence on a single point) with an increase in deformation/mixing intensity. The present study demonstrates that multifractal analysis coupled with X-ray CT and the mixing flow model is useful to quantify the complexity of seismically induced SSDSs, standing as a novel method for the evaluation of cores for seismic risk assessment.

The Mass Outflow Rate of the Milky Way

NASA Astrophysics Data System (ADS)

Fox, Andrew

2017-08-01

The balance between gaseous inflow and outflow regulates star formation in spiral galaxies. This paradigm can be tested in the Milky Way, but whereas the star formation rate and inflow rate have both been measured, the outflow rate has not. We propose an archival COS program to determine the Galactic outflow rate in cool gas ( 10^4 K) by surveying UV absorption line high-velocity clouds (HVCs). This project will make use of the newly updated Hubble Spectroscopic Legacy Archive, which contains a uniformly reduced sample of 233 COS G130M spectra of background AGN. The outflow rate will be determined by (1) searching for redshifted HVCs; (2) modeling the clouds with photoionization simulations to determine their masses and physical properties; (3) combining the cloud masses with their velocities and distances. We will measure how the outflow is distributed spatially across the sky, calculate its mass loading factor, and compare the line profiles to synthetic spectra extracted from new hydrodynamic simulations. The distribution of HVC velocities will inform us what fraction of the outflowing clouds will escape the halo and what fraction will circulate back to the disk, to better understand how and where gas enters and exits the Milky Way.

Study of Stark broadening of Li I 460 and 497 nm spectral lines with independent plasma diagnostics by Thomson scattering

NASA Astrophysics Data System (ADS)

Dzierżȩga, Krzysztof; Piȩta, Tomasz; Zawadzki, Witold; Stambulchik, Evgeny; Gavrilović-Božović, Marijana; Jovićević, Sonja; Pokrzywka, Bartłomiej

2018-02-01

We present results of experimental and theoretical studies of the Stark broadening of the Li I 460 nm spectral line with forbidden components and of the isolated 497 nm line. Plasma was induced by Nd:YAG laser radiation at 1064 nm with pulse duration ˜4.5 ns. Laser-induced plasma was generated in front of the alumina pellet, with some content of Li2CO3, placed in a vacuum chamber filled with argon under reduced pressure. Plasma diagnostics was performed using the laser Thomson scattering technique, free from assumptions about the plasma equilibrium state and its composition and so independently of plasma emission spectra. Spatially resolved spectra with Li lines were obtained from the measured, laterally integrated ones applying the inverse Abel transform. The Stark profiles were calculated by computer simulation method assuming a plasma in the local thermodynamic equilibrium. Calculations were performed for experimentally-inferred electron densities and temperatures, from 1.422 × 1023 to 3.55 × 1022 m-3 and from 1.96 eV to 1.04 eV, respectively. Our studies show very good agreement between experimental Stark profiles and those computer simulated.

Unfolding neutron spectra from simulated response of thermoluminescence dosimeters inside a polyethylene sphere using GRNN neural network

NASA Astrophysics Data System (ADS)

Lotfalizadeh, F.; Faghihi, R.; Bahadorzadeh, B.; Sina, S.

2017-07-01

Neutron spectrometry using a single-sphere containing dosimeters has been developed recently, as an effective replacement for Bonner sphere spectrometry. The aim of this study is unfolding the neutron energy spectra using GRNN artificial neural network, from the response of thermoluminescence dosimeters, TLDs, located inside a polyethylene sphere. The spectrometer was simulated using MCNP5. TLD-600 and TLD-700 dosimeters were simulated at different positions in all directions. Then the GRNN was used for neutron spectra prediction, using the TLDs' readings. Comparison of spectra predicted by the network with the real spectra, show that the single-sphere dosimeter is an effective instrument in unfolding neutron spectra.

High spatial resolution microdosimetry with monolithic ΔE-E detector on 12C beam: Monte Carlo simulations and experiment

NASA Astrophysics Data System (ADS)

Tran, Linh T.; Bolst, David; Guatelli, Susanna; Biasi, Giordano; Fazzi, Alberto; Sagia, Eleni; Prokopovich, Dale A.; Reinhard, Mark I.; Keat, Ying C.; Petasecca, Marco; Lerch, Michael L. F.; Pola, Andrea; Agosteo, Stefano; Matsufuji, Naruhiro; Jackson, Michael; Rosenfeld, Anatoly B.

2018-04-01

Nuclear fragmentation produced in 12C ion therapeutic beams contributes significantly to the Relative Biological Effectiveness (RBE)-weighted dose in the distal edge of the Spread out Bragg Peak (SOBP) and surrounding tissues in out-of-field. Complex mixed radiation field originated by the therapeutic 12C ion beam in a phantom is difficult to measure. This study presents a new method to characterise the radiation field produced in a 12C ion beam using a monolithic ΔE-E telescope which provides the capability to identify the particle components of the mixed radiation field as well as the microdosimetric spectra that allows derivation of the RBE based on a radiobiological model. The response of the monolithic ΔE-E telescope to a 290 MeV/u 12C ion beam at defined positions along the pristine Bragg Peak was studied using the Geant4 Monte Carlo toolkit. The microdosimetric spectra derived from the ΔE stage and the two-dimensional scatter plots of energy deposition in ΔE and E stages of the device in coincidence are presented, as calculated in-field and out-of-field. Partial dose weighted contribution to the microdosimetric spectra from nuclear fragments and recoils, such as 1H, 4He, 3He, 7Li, 9Be and 11B, have been analysed for each position. Comparison of simulation and experimental results are presented and demonstrates that the microdosimetric spectra changes dramatically within 0.5 mm depth increments close to and at the distal edge of the Bragg Peak which is impossible to identify using conventional Tissue Equivalent Proportional Counter (TEPC).

Cavitation erosion prediction based on analysis of flow dynamics and impact load spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mihatsch, Michael S., E-mail: michael.mihatsch@aer.mw.tum.de; Schmidt, Steffen J.; Adams, Nikolaus A.

2015-10-15

Cavitation erosion is the consequence of repeated collapse-induced high pressure-loads on a material surface. The present paper assesses the prediction of impact load spectra of cavitating flows, i.e., the rate and intensity distribution of collapse events based on a detailed analysis of flow dynamics. Data are obtained from a numerical simulation which employs a density-based finite volume method, taking into account the compressibility of both phases, and resolves collapse-induced pressure waves. To determine the spectrum of collapse events in the fluid domain, we detect and quantify the collapse of isolated vapor structures. As reference configuration we consider the expansion ofmore » a liquid into a radially divergent gap which exhibits unsteady sheet and cloud cavitation. Analysis of simulation data shows that global cavitation dynamics and dominant flow events are well resolved, even though the spatial resolution is too coarse to resolve individual vapor bubbles. The inviscid flow model recovers increasingly fine-scale vapor structures and collapses with increasing resolution. We demonstrate that frequency and intensity of these collapse events scale with grid resolution. Scaling laws based on two reference lengths are introduced for this purpose. We show that upon applying these laws impact load spectra recorded on experimental and numerical pressure sensors agree with each other. Furthermore, correlation between experimental pitting rates and collapse-event rates is found. Locations of high maximum wall pressures and high densities of collapse events near walls obtained numerically agree well with areas of erosion damage in the experiment. The investigation shows that impact load spectra of cavitating flows can be inferred from flow data that captures the main vapor structures and wave dynamics without the need for resolving all flow scales.« less

The Frequency-dependent Damping of Slow Magnetoacoustic Waves in a Sunspot Umbral Atmosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prasad, S. Krishna; Jess, D. B.; Doorsselaere, T. Van

High spatial and temporal resolution images of a sunspot, obtained simultaneously in multiple optical and UV wavelengths, are employed to study the propagation and damping characteristics of slow magnetoacoustic waves up to transition region heights. Power spectra are generated from intensity oscillations in sunspot umbra, across multiple atmospheric heights, for frequencies up to a few hundred mHz. It is observed that the power spectra display a power-law dependence over the entire frequency range, with a significant enhancement around 5.5 mHz found for the chromospheric channels. The phase difference spectra reveal a cutoff frequency near 3 mHz, up to which themore » oscillations are evanescent, while those with higher frequencies propagate upward. The power-law index appears to increase with atmospheric height. Also, shorter damping lengths are observed for oscillations with higher frequencies suggesting frequency-dependent damping. Using the relative amplitudes of the 5.5 mHz (3 minute) oscillations, we estimate the energy flux at different heights, which seems to decay gradually from the photosphere, in agreement with recent numerical simulations. Furthermore, a comparison of power spectra across the umbral radius highlights an enhancement of high-frequency waves near the umbral center, which does not seem to be related to magnetic field inclination angle effects.« less

Wavelet investigation of preferential concentration in particle-laden turbulence

NASA Astrophysics Data System (ADS)

Bassenne, Maxime; Urzay, Javier; Schneider, Kai; Moin, Parviz

2017-11-01

Direct numerical simulations of particle-laden homogeneous-isotropic turbulence are employed in conjunction with wavelet multi-resolution analyses to study preferential concentration in both physical and spectral spaces. Spatially-localized energy spectra for velocity, vorticity and particle-number density are computed, along with their spatial fluctuations that enable the quantification of scale-dependent probability density functions, intermittency and inter-phase conditional statistics. The main result is that particles are found in regions of lower turbulence spectral energy than the corresponding mean. This suggests that modeling the subgrid-scale turbulence intermittency is required for capturing the small-scale statistics of preferential concentration in large-eddy simulations. Additionally, a method is defined that decomposes a particle number-density field into the sum of a coherent and an incoherent components. The coherent component representing the clusters can be sparsely described by at most 1.6% of the total number of wavelet coefficients. An application of the method, motivated by radiative-heat-transfer simulations, is illustrated in the form of a grid-adaptation algorithm that results in non-uniform meshes refined around particle clusters. It leads to a reduction of the number of control volumes by one to two orders of magnitude. PSAAP-II Center at Stanford (Grant DE-NA0002373).

Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface.

PubMed

Andrianov, I; Klamroth, T; Saalfrank, P; Bovensiepen, U; Gahl, C; Wolf, M

2005-06-15

Recent experiments using time- and angle-resolved two-photon photoemission (2PPE) spectroscopy at metal/polar adsorbate interfaces succeeded in time-dependent analysis of the process of electron solvation. A fully quantum mechanical, two-dimensional simulation of this process, which explicitly includes laser excitation, is presented here, confirming the origin of characteristic features, such as the experimental observation of an apparently negative dispersion. The inference of the spatial extent of the localized electron states from the angular dependence of the 2PPE spectra has been found to be non-trivial and system-dependent.

Comparison between X-rays spectra and their effective energies in small animal CT tomographic imaging and dosimetry.

PubMed

Hamdi, Mahdjoub; Mimi, Malika; Bentourkia, M'hamed

2017-03-01

Small animal CT imaging and dosimetry usually rely on X-ray radiation produced by X-ray tubes. These X-rays typically cover a large energy range. In this study, we compared poly-energetic X-ray spectra against estimated equivalent (effective) mono-energetic beams with the same number of simulated photons for small animal CT imaging and dosimetry applications. Two poly-energetic X-ray spectra were generated from a tungsten anode at 50 and 120 kVp. The corresponding effective mono-energetic beams were established as 36 keV for the 50 kVp spectrum and 49.5 keV for the 120 kVp spectrum. To assess imaging applications, we investigated the spatial resolution by a tungsten wire, and the contrast-to-noise ratio in a reference phantom and in a realistic mouse phantom. For dosimetry investigation, we calculated the absorbed dose in a segmented digital mouse atlas in the skin, fat, heart and bone tissues. Differences of 2.1 and 2.6% in spatial resolution were respectively obtained between the 50 and 120 kVp poly-energetic spectra and their respective 36 and 49.5 keV mono-energetic beams. The differences in contrast-to-noise ratio between the poly-energetic 50 kVp spectrum and its corresponding mono-energetic 36 keV beam for air, fat, brain and bone were respectively -2.9, -0.2, 11.2 and -4.8%, and similarly between the 120 kVp and its effective energy 49.5 keV: -11.3, -20.2, -4.2 and -13.5%. Concerning the absorbed dose, for the lower X-ray beam energies, 50 kVp against 36 keV, the poly-energetic radiation doses were higher than the mono-energetic doses. Instead, for the higher X-ray beam energies, 120 kVp and 49.5 keV, the absorbed dose to the bones and lungs were higher for the mono-energetic 49.5 keV. The intensity and energy of the X-ray beam spectrum have an impact on both imaging and dosimetry in small animal studies. Simulations with mono-energetic beams should take into account these differences in order to study biological effects or to be compared to experimental data.

Simulated infrared emission spectra of highly excited polyatomic molecules: a detailed model of the PAH-UIR hypothesis

NASA Technical Reports Server (NTRS)

Cook, D. J.; Saykally, R. J.

1998-01-01

A detailed description of the polycyclic aromatic hydrocarbon (PAH)/unidentified infrared band (UIR) mechanism is presented in which experimental spectral bandshape functions are used to simulate IR emission spectra for individual molecules. These spectra are additively superimposed to produce a conglomerate spectrum representative of a family of PAH molecules. Ab initio vibrational frequencies and intensities for nine PAHs (neutral and cationic) as large as ovalene are used in conjunction with measured bandshape and temperature-dependent redshift data to simulate the UIR bands. The calculated spectra of cations provide a closer match to the UIRs than do those of the neutrals. However, the PAH cations used in the simulations fail to reproduce the details of the UIR emission spectra. The discrepancies are potentially alleviated if both larger PAHs and a greater number of PAHs were included in the simulation.

Spatial-frequency spectra of printed characters and human visual perception.

PubMed

Põder, Endel

2003-06-01

It is well known that certain spatial frequency (SF) bands are more important than others for character recognition. Solomon and Pelli [Nature 369 (1994) 395-397] have concluded that human pattern recognition mechanism is able to use only a narrow band from available SF spectrum of letters. However, the SF spectra of letters themselves have not been studied carefully. Here I report the results of an analysis of SF spectra of printed characters and discuss their relationship to the observed band-pass nature of letter recognition.

OH absorption spectroscopy in a flame using spatial heterodyne spectroscopy

NASA Astrophysics Data System (ADS)

Bartula, Renata J.; Ghandhi, Jaal B.; Sanders, Scott T.; Mierkiewicz, Edwin J.; Roesler, Fred L.; Harlander, John M.

2007-12-01

We demonstrate measurements of OH absorption spectra in the post-flame zone of a McKenna burner using spatial heterodyne spectroscopy (SHS). SHS permits high-resolution, high-throughput measurements. In this case the spectra span ~308-310 nm with a resolution of 0.03 nm, even though an extended source (extent of ~2×10-7 m2 rad2) was used. The high spectral resolution is important for interpreting spectra when multiple absorbers are present for inferring accurate gas temperatures from measured spectra and for monitoring weak absorbers. The present measurement paves the way for absorption spectroscopy by SHS in practical combustion devices, such as reciprocating and gas-turbine engines.

Hyper-spectral imaging in scanning-confocal-fluorescence microscopy using a novel broadband diffractive optic

NASA Astrophysics Data System (ADS)

Wang, Peng; Ebeling, Carl G.; Gerton, Jordan; Menon, Rajesh

In this paper, we demonstrate hyper-spectral imaging of fluorescent microspheres in a scanning-confocal-fluorescence microscope by spatially dispersing the spectra using a novel broadband diffractive optic, and applying a nonlinear optimization technique to extract the full-incident spectra. This broadband diffractive optic has a designed optical efficiency of over 90% across the entire visible spectrum. We used this technique to create two-color images of two fluorophores and also extracted their emission spectra with good fidelity. This method can be extended to image both spatially and spectrally overlapping fluorescent samples. Full control in the number of emission spectra and the feasibility of enhanced imaging speed are demonstrated as well.

DXRaySMCS: a user-friendly interface developed for prediction of diagnostic radiology X-ray spectra produced by Monte Carlo (MCNP-4C) simulation.

PubMed

Bahreyni Toossi, M T; Moradi, H; Zare, H

2008-01-01

In this work, the general purpose Monte Carlo N-particle radiation transport computer code (MCNP-4C) was used for the simulation of X-ray spectra in diagnostic radiology. The electron's path in the target was followed until its energy was reduced to 10 keV. A user-friendly interface named 'diagnostic X-ray spectra by Monte Carlo simulation (DXRaySMCS)' was developed to facilitate the application of MCNP-4C code for diagnostic radiology spectrum prediction. The program provides a user-friendly interface for: (i) modifying the MCNP input file, (ii) launching the MCNP program to simulate electron and photon transport and (iii) processing the MCNP output file to yield a summary of the results (relative photon number per energy bin). In this article, the development and characteristics of DXRaySMCS are outlined. As part of the validation process, output spectra for 46 diagnostic radiology system settings produced by DXRaySMCS were compared with the corresponding IPEM78. Generally, there is a good agreement between the two sets of spectra. No statistically significant differences have been observed between IPEM78 reported spectra and the simulated spectra generated in this study.

Ultrabroadband Two-Dimensional Coherent Optical Spectrometer for Directed Energy Trapping in Quantum Dynamical Systems

DTIC Science & Technology

2015-12-04

in the 2DFT spectrum. 9 Figure 8. Comparison of 2DFT spectra. Absolute-value 2DFT spectra of (a) IR-144 cyanine dye ( ) and (b) LH2 ...a subset of the Hadamard- encoded measurements [10% (819 spatial masks) for IR-144 and 35% (2867 spatial masks) for LH2 ]. Diagonal peaks arise from

Method for simulating atmospheric turbulence phase effects for multiple time slices and anisoplanatic conditions.

PubMed

Roggemann, M C; Welsh, B M; Montera, D; Rhoadarmer, T A

1995-07-10

Simulating the effects of atmospheric turbulence on optical imaging systems is an important aspect of understanding the performance of these systems. Simulations are particularly important for understanding the statistics of some adaptive-optics system performance measures, such as the mean and variance of the compensated optical transfer function, and for understanding the statistics of estimators used to reconstruct intensity distributions from turbulence-corrupted image measurements. Current methods of simulating the performance of these systems typically make use of random phase screens placed in the system pupil. Methods exist for making random draws of phase screens that have the correct spatial statistics. However, simulating temporal effects and anisoplanatism requires one or more phase screens at different distances from the aperture, possibly moving with different velocities. We describe and demonstrate a method for creating random draws of phase screens with the correct space-time statistics for a bitrary turbulence and wind-velocity profiles, which can be placed in the telescope pupil in simulations. Results are provided for both the von Kármán and the Kolmogorov turbulence spectra. We also show how to simulate anisoplanatic effects with this technique.

Image Simulation and Assessment of the Colour and Spatial Capabilities of the Colour and Stereo Surface Imaging System (CaSSIS) on the ExoMars Trace Gas Orbiter

NASA Astrophysics Data System (ADS)

Tornabene, Livio L.; Seelos, Frank P.; Pommerol, Antoine; Thomas, Nicholas; Caudill, C. M.; Becerra, Patricio; Bridges, John C.; Byrne, Shane; Cardinale, Marco; Chojnacki, Matthew; Conway, Susan J.; Cremonese, Gabriele; Dundas, Colin M.; El-Maarry, M. R.; Fernando, Jennifer; Hansen, Candice J.; Hansen, Kayle; Harrison, Tanya N.; Henson, Rachel; Marinangeli, Lucia; McEwen, Alfred S.; Pajola, Maurizio; Sutton, Sarah S.; Wray, James J.

2018-02-01

This study aims to assess the spatial and visible/near-infrared (VNIR) colour/spectral capabilities of the 4-band Colour and Stereo Surface Imaging System (CaSSIS) aboard the ExoMars 2016 Trace Grace Orbiter (TGO). The instrument response functions for the CaSSIS imager was used to resample spectral libraries, modelled spectra and to construct spectrally ( i.e., in I/F space) and spatially consistent simulated CaSSIS image cubes of various key sites of interest and for ongoing scientific investigations on Mars. Coordinated datasets from Mars Reconnaissance Orbiter (MRO) are ideal, and specifically used for simulating CaSSIS. The Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) provides colour information, while the Context Imager (CTX), and in a few cases the High-Resolution Imaging Science Experiment (HiRISE), provides the complementary spatial information at the resampled CaSSIS unbinned/unsummed pixel resolution (4.6 m/pixel from a 400-km altitude). The methodology used herein employs a Gram-Schmidt spectral sharpening algorithm to combine the ˜18-36 m/pixel CRISM-derived CaSSIS colours with I/F images primarily derived from oversampled CTX images. One hundred and eighty-one simulated CaSSIS 4-colour image cubes (at 18-36 m/pixel) were generated (including one of Phobos) based on CRISM data. From these, thirty-three "fully"-simulated image cubes of thirty unique locations on Mars ( i.e., with 4 colour bands at 4.6 m/pixel) were made. All simulated image cubes were used to test both the colour capabilities of CaSSIS by producing standard colour RGB images, colour band ratio composites (CBRCs) and spectral parameters. Simulated CaSSIS CBRCs demonstrated that CaSSIS will be able to readily isolate signatures related to ferrous (Fe2+) iron- and ferric (Fe3+) iron-bearing deposits on the surface of Mars, ices and atmospheric phenomena. Despite the lower spatial resolution of CaSSIS when compared to HiRISE, the results of this work demonstrate that CaSSIS will not only compliment HiRISE-scale studies of various geological and seasonal phenomena, it will also enhance them by providing additional colour and geologic context through its wider and longer full-colour coverage (˜9.4 × 50 km), and its increased sensitivity to iron-bearing materials from its two IR bands (RED and NIR). In a few examples, subtle surface changes that were not easily detected by HiRISE were identified in the simulated CaSSIS images. This study also demonstrates the utility of the Gram-Schmidt spectral pan-sharpening technique to extend VNIR colour/spectral capabilities from a lower spatial resolution colour/spectral dataset to a single-band or panchromatic image greyscale image with higher resolution. These higher resolution colour products (simulated CaSSIS or otherwise) are useful as means to extend both geologic context and mapping of datasets with coarser spatial resolutions. The results of this study indicate that the TGO mission objectives, as well as the instrument-specific mission objectives, will be achievable with CaSSIS.

A Spatially Resolving X-ray Crystal Spectrometer for Measurement of Ion-temperature and Rotation-velocity Profiles on the AlcatorC-Mod Tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hill, K. W.; Bitter, M. L.; Scott, S. D.

2009-03-24

A new spatially resolving x-ray crystal spectrometer capable of measuring continuous spatial profiles of high resolution spectra (λ/dλ > 6000) of He-like and H-like Ar Kα lines with good spatial (~1 cm) and temporal (~10 ms) resolutions has been installed on the Alcator C-Mod tokamak. Two spherically bent crystals image the spectra onto four two-dimensional Pilatus II pixel detectors. Tomographic inversion enables inference of local line emissivity, ion temperature (Ti), and toroidal plasma rotation velocity (vφ) from the line Doppler widths and shifts. The data analysis techniqu

Digital Speckle Photography of Subpixel Displacements of Speckle Structures Based on Analysis of Their Spatial Spectra

NASA Astrophysics Data System (ADS)

Maksimova, L. A.; Ryabukho, P. V.; Mysina, N. Yu.; Lyakin, D. V.; Ryabukho, V. P.

2018-04-01

We have investigated the capabilities of the method of digital speckle interferometry for determining subpixel displacements of a speckle structure formed by a displaceable or deformable object with a scattering surface. An analysis of spatial spectra of speckle structures makes it possible to perform measurements with a subpixel accuracy and to extend the lower boundary of the range of measurements of displacements of speckle structures to the range of subpixel values. The method is realized on the basis of digital recording of the images of undisplaced and displaced speckle structures, their spatial frequency analysis using numerically specified constant phase shifts, and correlation analysis of spatial spectra of speckle structures. Transformation into the frequency range makes it possible to obtain quantities to be measured with a subpixel accuracy from the shift of the interference-pattern minimum in the diffraction halo by introducing an additional phase shift into the complex spatial spectrum of the speckle structure or from the slope of the linear plot of the function of accumulated phase difference in the field of the complex spatial spectrum of the displaced speckle structure. The capabilities of the method have been investigated in natural experiment.

EMPCA and Cluster Analysis of Quasar Spectra: Construction and Application to Simulated Spectra

NASA Astrophysics Data System (ADS)

Marrs, Adam; Leighly, Karen; Wagner, Cassidy; Macinnis, Francis

2017-01-01

Quasars have complex spectra with emission lines influenced by many factors. Therefore, to fully describe the spectrum requires specification of a large number of parameters, such as line equivalent width, blueshift, and ratios. Principal Component Analysis (PCA) aims to construct eigenvectors-or principal components-from the data with the goal of finding a few key parameters that can be used to predict the rest of the spectrum fairly well. Analysis of simulated quasar spectra was used to verify and justify our modified application of PCA.We used a variant of PCA called Weighted Expectation Maximization PCA (EMPCA; Bailey 2012) along with k-means cluster analysis to analyze simulated quasar spectra. Our approach combines both analytical methods to address two known problems with classical PCA. EMPCA uses weights to account for uncertainty and missing points in the spectra. K-means groups similar spectra together to address the nonlinearity of quasar spectra, specifically variance in blueshifts and widths of the emission lines.In producing and analyzing simulations, we first tested the effects of varying equivalent widths and blueshifts on the derived principal components, and explored the differences between standard PCA and EMPCA. We also tested the effects of varying signal-to-noise ratio. Next we used the results of fits to composite quasar spectra (see accompanying poster by Wagner et al.) to construct a set of realistic simulated spectra, and subjected those spectra to the EMPCA /k-means analysis. We concluded that our approach was validated when we found that the mean spectra from our k-means clusters derived from PCA projection coefficients reproduced the trends observed in the composite spectra.Furthermore, our method needed only two eigenvectors to identify both sets of correlations used to construct the simulations, as well as indicating the linear and nonlinear segments. Comparing this to regular PCA, which can require a dozen or more components, or to direct spectral analysis that may need measurement of 20 fit parameters, shows why the dual application of these two techniques is such a powerful tool.

Advances in photo-thermal infrared imaging microspectroscopy

NASA Astrophysics Data System (ADS)

Furstenberg, Robert; Kendziora, Chris; Papantonakis, Michael; Nguyen, Viet; McGill, Andrew

2013-05-01

There is a growing need for chemical imaging techniques in many fields of science and technology: forensics, materials science, pharmaceutical and chemical industries, just to name a few. While FTIR micro-spectroscopy is commonly used, its practical resolution limit of about 20 microns or more is often insufficient. Raman micro-spectroscopy provides better spatial resolution (~1 micron), but is not always practical because of samples exhibiting fluorescence or low Raman scattering efficiency. We are developing a non-contact and non-destructive technique we call photo-thermal infrared imaging spectroscopy (PT-IRIS). It involves photo-thermal heating of the sample with a tunable quantum cascade laser and measuring the resulting increase in thermal emission with an infrared detector. Photo-thermal emission spectra resemble FTIR absorbance spectra and can be acquired in both stand-off and microscopy configurations. Furthermore, PT-IRIS allows the acquisition of absorbance-like photo-thermal spectra in a reflected geometry, suitable for field applications and for in-situ study of samples on optically IR-opaque substrates (metals, fabrics, paint, glass etc.). Conventional FTIR microscopes in reflection mode measure the reflectance spectra which are different from absorbance spectra and are usually not catalogued in FTIR spectral libraries. In this paper, we continue developing this new technique. We perform a series of numerical simulations of the laser heating of samples during photo-thermal microscopy. We develop parameterized formulas to help the user pick the appropriate laser illumination power. We also examine the influence of sample geometry on spectral signatures. Finally, we measure and compare photo-thermal and reflectance spectra for two test samples.

Monte Carlo Simulation of X-Ray Spectra in Mammography and Contrast-Enhanced Digital Mammography Using the Code PENELOPE

NASA Astrophysics Data System (ADS)

Cunha, Diego M.; Tomal, Alessandra; Poletti, Martin E.

2013-04-01

In this work, the Monte Carlo (MC) code PENELOPE was employed for simulation of x-ray spectra in mammography and contrast-enhanced digital mammography (CEDM). Spectra for Mo, Rh and W anodes were obtained for tube potentials between 24-36 kV, for mammography, and between 45-49 kV, for CEDM. The spectra obtained from the simulations were analytically filtered to correspond to the anode/filter combinations usually employed in each technique (Mo/Mo, Rh/Rh and W/Rh for mammography and Mo/Cu, Rh/Cu and W/Cu for CEDM). For the Mo/Mo combination, the simulated spectra were compared with those obtained experimentally, and for spectra for the W anode, with experimental data from the literature, through comparison of distribution shape, average energies, half-value layers (HVL) and transmission curves. For all combinations evaluated, the simulated spectra were also compared with those provided by different models from the literature. Results showed that the code PENELOPE provides mammographic x-ray spectra in good agreement with those experimentally measured and those from the literature. The differences in the values of HVL ranged between 2-7%, for anode/filter combinations and tube potentials employed in mammography, and they were less than 5% for those employed in CEDM. The transmission curves for the spectra obtained also showed good agreement compared to those computed from reference spectra, with average relative differences less than 12% for mammography and CEDM. These results show that the code PENELOPE can be a useful tool to generate x-ray spectra for studies in mammography and CEDM, and also for evaluation of new x-ray tube designs and new anode materials.

Data Processing Algorithm for Diagnostics of Combustion Using Diode Laser Absorption Spectrometry.

PubMed

Mironenko, Vladimir R; Kuritsyn, Yuril A; Liger, Vladimir V; Bolshov, Mikhail A

2018-02-01

A new algorithm for the evaluation of the integral line intensity for inferring the correct value for the temperature of a hot zone in the diagnostic of combustion by absorption spectroscopy with diode lasers is proposed. The algorithm is based not on the fitting of the baseline (BL) but on the expansion of the experimental and simulated spectra in a series of orthogonal polynomials, subtracting of the first three components of the expansion from both the experimental and simulated spectra, and fitting the spectra thus modified. The algorithm is tested in the numerical experiment by the simulation of the absorption spectra using a spectroscopic database, the addition of white noise, and the parabolic BL. Such constructed absorption spectra are treated as experimental in further calculations. The theoretical absorption spectra were simulated with the parameters (temperature, total pressure, concentration of water vapor) close to the parameters used for simulation of the experimental data. Then, spectra were expanded in the series of orthogonal polynomials and first components were subtracted from both spectra. The value of the correct integral line intensities and hence the correct temperature evaluation were obtained by fitting of the thus modified experimental and simulated spectra. The dependence of the mean and standard deviation of the evaluation of the integral line intensity on the linewidth and the number of subtracted components (first two or three) were examined. The proposed algorithm provides a correct estimation of temperature with standard deviation better than 60 K (for T = 1000 K) for the line half-width up to 0.6 cm -1 . The proposed algorithm allows for obtaining the parameters of a hot zone without the fitting of usually unknown BL.

Observed and Aogcm Simulated Relationships Between us Wind Speeds and Large Scale Modes of Climate Variability

NASA Astrophysics Data System (ADS)

Schoof, J. T.; Pryor, S. C.; Barthelmie, R. J.

2013-12-01

Previous research has indicated that large-scale modes of climate variability, such as El Niño - Southern Oscillation (ENSO), the Arctic Oscillation (AO) and the Pacific-North American pattern (PNA), influence the inter-annual and intra-annual variability of near-surface and upper-level wind speeds over the United States. For example, we have shown that rawinsonde derived wind speeds indicate that 90th percentile of wind speeds at 700 hPa over the Pacific Northwest and Southwestern USA are significantly higher under the negative phase of the PNA, and the Central Plains experiences higher wind speeds at 850 hPa under positive phase Southern Oscillation index while the Northeast exhibits higher wind speeds at 850 hPa under positive phase NAO. Here, we extend this research by further investigating these relationships using both reanalysis products and output from coupled atmosphere-ocean general circulation models (AOGCMs) developed for the 5th Phase of the Coupled Model Intercomparison Project (CMIP5). The research presented has two specific goals. First, we evaluate the AOGCM simulations in terms of their ability to represent the temporal and spatial representations of ENSO, the AO, and the PNA pattern relative to historical observations. The diagnostics used include calculation of the power spectra (and thus representation of the fundamental frequencies of variability) and Taylor diagrams (for comparative assessment of the spatial patterns and their intensities). Our initial results indicate that most AOGCMs produce modes that are qualitatively similar to those observed, but that differ slightly in terms of the spatial pattern, intensity of specific centers of action, and variance explained. Figure 1 illustrates an example of the analysis of the frequencies of variability of two climate modes for the NCEP-NCAR reanalysis (NNR) and a single AOGCM (BCC CSM1). The results show a high degree of similarity in the power spectra but for this AOGCM the variance of the PNA associated with high frequencies are amplified relative to those in NNR. Second, we quantify the observed and AOGCM-simulated relationships between ENSO, AO, and PNA indices and zonal and meridional wind components at multiple levels for the contiguous United States. The results are presented in form of maps displaying the strength of the relationship at different timescales, from daily to annual, and at multiple atmospheric levels, from 10m to 500 mb. The results of the analysis are used to provide context for regional wind climate projections based on 21st century AOGCM simulations.

Chromospheric Activity in Cool Luminous Stars

NASA Astrophysics Data System (ADS)

Dupree, Andrea

2018-04-01

Spatially unresolved spectra of giant and supergiant stars demonstrate ubiquitous signatures of chromospheric activity, variable outflows, and winds. The advent of imaging techniques and spatially resolved spectra reveal complex structures in these extended stellar atmospheres that we do not understand. The presence and behavior of these atmospheres is wide ranging and impacts stellar activity, magnetic fields, angular momentum loss, abundance determinations, and the understanding of stellar cluster populations.

2D fluorescence spectra measurement of six kinds of bioagents simulants by short range Lidar

NASA Astrophysics Data System (ADS)

Sanpedro, Man

2018-02-01

Pantoea agglomerans (Pan), Staphylococcus aureus (Sta), Bacillus globigii (BG) and Escherichia coli (EH), these four kinds of bioagents simulants of were cultured and then their growth curves were measured, the generation time was 0.99h, 0.835h, 1.07h and 1.909h, respectively. A small short range fluorescence lidar working at wavelengths of 266nm and 355nm was designed and used to measure the two-dimensional fluorescence spectra of bioagents simulants in the amino acid segment and NADH segment, respectively. In a controllable fluorescence measurement chamber, the two-dimensional fluorescence spectra of vegetative liquid bacterial aerosols as well as BSA and OVA, two protein toxinic simulants were measured with a resolution of 4nm. The two-dimensional fluorescence spectral shape of Pan, Sta, EH and BG, BSA and OVA were consistent with the standard fluorescent component tryptophan in the amino acid band with FWHM of 60nm, but the central wavelength of the fluorescence spectra of these simulants blue/purple shifted obviously as affected by the external biochemical environment, concentration and ratio of different bacterial internal fluorophores, so the energy level between the excited state and the ground state of the fluorescence molecule increased. Differently, weak NADH fluorescence spectra with 100nm FWHM inside the four vegetative bacteria aerosols were detected, but Rayleigh scattering, Raman scattering contribution of water, nitrogen in the fluorescence spectra could not be effectively extracted. The second - order derivative fluorescence spectra of four simulants showed that the high - order processing and recognition of the fluorescence spectra was feasible.

The observable signature of late heating of the Universe during cosmic reionization.

PubMed

Fialkov, Anastasia; Barkana, Rennan; Visbal, Eli

2014-02-13

Models and simulations of the epoch of reionization predict that spectra of the 21-centimetre transition of atomic hydrogen will show a clear fluctuation peak, at a redshift and scale, respectively, that mark the central stage of reionization and the characteristic size of ionized bubbles. This is based on the assumption that the cosmic gas was heated by stellar remnants-particularly X-ray binaries-to temperatures well above the cosmic microwave background at that time (about 30 kelvin). Here we show instead that the hard spectra (that is, spectra with more high-energy photons than low-energy photons) of X-ray binaries make such heating ineffective, resulting in a delayed and spatially uniform heating that modifies the 21-centimetre signature of reionization. Rather than looking for a simple rise and fall of the large-scale fluctuations (peaking at several millikelvin), we must expect a more complex signal also featuring a distinct minimum (at less than a millikelvin) that marks the rise of the cosmic mean gas temperature above the microwave background. Observing this signal, possibly with radio telescopes in operation today, will demonstrate the presence of a cosmic background of hard X-rays at that early time.

The challenge of estimating the SWOT signal and error spectra over the Ocean and its applications to CalVal and state estimation problems

NASA Astrophysics Data System (ADS)

Ubelmann, C.; Gerald, D.

2016-12-01

The SWOT data validation will be a first challenge after launch, as the nature of the measurement, in particular the two-dimensionality at short spatial scales, is new in altimetry. If the comparison with independent observations may be locally possible, a validation of the full signal and error spectrum will be challenging. However, some recent analyses in simulations have shown the possibility to separate the geophysical signals from the spatially coherent instrumental errors in the spectral space, through cross-spectral analysis. These results suggest that rapidly after launch, the instrument error canl be spectrally separated providing some validations and insights on the Ocean energy spectrum, as well as optimal calibrations. Beyond CalVal, such spectral computations will be also essential for producing high-level Ocean estimates (two and three dimensional Ocean state reconstructions).

A generalized force-modified potential energy surface (G-FMPES) for mechanochemical simulations

DOE PAGES

Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeffery A.

2015-10-05

We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G** level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and The Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules aremore » blue-shifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.« less

The chilling truth about the solar chromosphere

NASA Astrophysics Data System (ADS)

Ayres, Thomas R.

The notion that much of the solar gas in the low chromosphere is cool is discussed in terms of its validity. The dark CO absorption cores recorded at the extreme limb of the sun are described, including the 3-2 R14 line with a core-brightness temperature of 3620 K. A bifurcation in the plasma energy balance described to explain the high altitude cold gas is reviewed in terms of recent investigations. Spectral simulations of CO are described which examine the range of thermal profiles allowed by CO observations with low spatial resolution and limb darkening. Weak emission shoulders in the K line demonstrate that a cool chromosphere with Ca II emission is feasible, although the cold gas requires a surface coverage of as little as 20 percent to reproduce the limb darkening. To distinguish between the thermal bifurcation notion and the neophotosphere concept, observations of the high spatial resolution spectra of the CO bands are required.

Spatiotemporal Monte Carlo transport methods in x-ray semiconductor detectors: application to pulse-height spectroscopy in a-Se.

PubMed

Fang, Yuan; Badal, Andreu; Allec, Nicholas; Karim, Karim S; Badano, Aldo

2012-01-01

The authors describe a detailed Monte Carlo (MC) method for the coupled transport of ionizing particles and charge carriers in amorphous selenium (a-Se) semiconductor x-ray detectors, and model the effect of statistical variations on the detected signal. A detailed transport code was developed for modeling the signal formation process in semiconductor x-ray detectors. The charge transport routines include three-dimensional spatial and temporal models of electron-hole pair transport taking into account recombination and trapping. Many electron-hole pairs are created simultaneously in bursts from energy deposition events. Carrier transport processes include drift due to external field and Coulombic interactions, and diffusion due to Brownian motion. Pulse-height spectra (PHS) have been simulated with different transport conditions for a range of monoenergetic incident x-ray energies and mammography radiation beam qualities. Two methods for calculating Swank factors from simulated PHS are shown, one using the entire PHS distribution, and the other using the photopeak. The latter ignores contributions from Compton scattering and K-fluorescence. Comparisons differ by approximately 2% between experimental measurements and simulations. The a-Se x-ray detector PHS responses simulated in this work include three-dimensional spatial and temporal transport of electron-hole pairs. These PHS were used to calculate the Swank factor and compare it with experimental measurements. The Swank factor was shown to be a function of x-ray energy and applied electric field. Trapping and recombination models are all shown to affect the Swank factor.

Analysis of multispectral and hyperspectral longwave infrared (LWIR) data for geologic mapping

NASA Astrophysics Data System (ADS)

Kruse, Fred A.; McDowell, Meryl

2015-05-01

Multispectral MODIS/ASTER Airborne Simulator (MASTER) data and Hyperspectral Thermal Emission Spectrometer (HyTES) data covering the 8 - 12 μm spectral range (longwave infrared or LWIR) were analyzed for an area near Mountain Pass, California. Decorrelation stretched images were initially used to highlight spectral differences between geologic materials. Both datasets were atmospherically corrected using the ISAC method, and the Normalized Emissivity approach was used to separate temperature and emissivity. The MASTER data had 10 LWIR spectral bands and approximately 35-meter spatial resolution and covered a larger area than the HyTES data, which were collected with 256 narrow (approximately 17nm-wide) spectral bands at approximately 2.3-meter spatial resolution. Spectra for key spatially-coherent, spectrally-determined geologic units for overlap areas were overlain and visually compared to determine similarities and differences. Endmember spectra were extracted from both datasets using n-dimensional scatterplotting and compared to emissivity spectral libraries for identification. Endmember distributions and abundances were then mapped using Mixture-Tuned Matched Filtering (MTMF), a partial unmixing approach. Multispectral results demonstrate separation of silica-rich vs non-silicate materials, with distinct mapping of carbonate areas and general correspondence to the regional geology. Hyperspectral results illustrate refined mapping of silicates with distinction between similar units based on the position, character, and shape of high resolution emission minima near 9 μm. Calcite and dolomite were separated, identified, and mapped using HyTES based on a shift of the main carbonate emissivity minimum from approximately 11.3 to 11.2 μm respectively. Both datasets demonstrate the utility of LWIR spectral remote sensing for geologic mapping.

FSFE: Fake Spectra Flux Extractor

NASA Astrophysics Data System (ADS)

Bird, Simeon

2017-10-01

The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

Towards the estimation of the scattered energy spectra reaching the head of the medical staff during interventional radiology: A Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Zagorska, A.; Bliznakova, K.; Buchakliev, Z.

2015-09-01

In 2012, the International Commission on Radiological Protection has recommended a reduction of the dose limits to the eye lens for occupational exposure. Recent studies showed that in interventional rooms is possible to reach these limits especially without using protective equipment. The aim of this study was to calculate the scattered energy spectra distribution at the level of the operator's head. For this purpose, an in-house developed Monte Carlo-based computer application was used to design computational phantoms (patient and operator), the acquisition geometry as well as to simulate the photon transport through the designed system. The initial spectra from 70 kV tube voltage and 8 different filtrations were calculated according to the IPEM Report 78. An experimental study was carried out to verify the results from the simulations. The calculated scattered radiation distributions were compared to the initial incident on the patient spectra. Results showed that there is no large difference between the effective energies of the scattered spectra registered in front of the operator's head obtained from simulations of all 8 incident spectra. The results from the experimental study agreed well to simulations as well.

Measurement and Simulation of First-Orbit Fast-Ion D-Alpha Emission and the Application to Fast-Ion Loss Detection in the DIII-D Tokamak

NASA Astrophysics Data System (ADS)

Bolte, Nathan; Heidbrink, W. W.; Pace, D. C.; van Zeeland, M. A.; Chen, X.

2015-11-01

A new fast-ion diagnostic method uses passive emission of D-alpha radiation to determine fast-ion losses quantitatively. The passive fast-ion D-alpha simulation (P-FIDAsim) forward models the Doppler-shifted spectra of first-orbit fast ions that charge exchange with edge neutrals. Simulated spectra are up to 80 % correlated with experimental spectra. Calibrated spectra are used to estimate the 2D neutral density profile by inverting simulated spectra. The inferred neutral density shows the expected increase toward each x-point and an average value of 8 × 10 9 cm-3 at the plasma boundary and 1 × 10 11 cm-3 near the wall. Measuring and simulating first-orbit spectra effectively ``calibrates'' the system, allowing for the quantification of more general fast-ion losses. Sawtooth crashes are estimated to eject 1.2 % of the fast-ion inventory, in good agreement with a 1.7 % loss estimate made by TRANSP. Sightlines sensitive to passing ions observe larger sawtooth losses than sightlines sensitive to trapped ions. Supported by US DOE under SC-G903402, DE-FC02-04ER54698.

Improvements to a High Spectral Resolution, Radiation-Hydrodynamics Model of a Lightning Return Stroke and Comparisons with Measured Spectra and Inferred Plasma Properties

NASA Astrophysics Data System (ADS)

Edwards, J. D.; Dreike, P.; Smith, M. W.; Clemenson, M. D.; Zollweg, J. D.

2015-12-01

We describe developments to a 1-D cylindrical, radiation-hydrodynamics model of a lightning return stroke that simulates lighting spectra with 1 Angstrom resolution in photon wavelength. In previous calculations we assumed standard density air in the return stroke channel and the resulting optical spectrum was that of an optically thick emitter, unlike measured spectra that are optically thin. In this work, we improve our model by initializing our simulation assuming that the leader-heated channel is pre-expanded to a density of 0.01-0.05 ambient and near pressure equilibrium with the surrounding ambient air and by implementing a time-dependent, external heat source to incorporate the effects of continuing current. By doing so, our simulated spectra, illustrated in the attached figure, show strong spectral emission characteristics at wavelengths similar to spectra measured by Orville (1968). In this poster, we describe our model and compare our simulated results with spectra measured by Orville (1968) and Smith (2015). We also use spectroscopic methods to compute physical properties of the plasma channel, e.g. temperature, from Smith's measurements and compare these with our simulated results.

Composite load spectra for select space propulsion structural components

NASA Technical Reports Server (NTRS)

Newell, J. F.; Kurth, R. E.; Ho, H.

1991-01-01

The objective of this program is to develop generic load models with multiple levels of progressive sophistication to simulate the composite (combined) load spectra that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades, and liquid oxygen posts and system ducting. The first approach will consist of using state of the art probabilistic methods to describe the individual loading conditions and combinations of these loading conditions to synthesize the composite load spectra simulation. The second approach will consist of developing coupled models for composite load spectra simulation which combine the deterministic models for composite load dynamic, acoustic, high pressure, and high rotational speed, etc., load simulation using statistically varying coefficients. These coefficients will then be determined using advanced probabilistic simulation methods with and without strategically selected experimental data.

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles.

PubMed

Pedone, Alfonso; Charpentier, Thibault; Menziani, Maria Cristina

2010-06-21

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shielding and quadrupolar parameters), which are then used to simulate solid-state 1D and 2D-NMR spectra of silicon-29, oxygen-17 and calcium-43, is achieved by the gauge including projector augmented-wave (GIPAW) and the projector augmented-wave (PAW) methods. It is shown that the limitations due to the finite size of the MD models can be overcome using a Kernel Estimation Density (KDE) approach to simulate the spectra since it better accounts for the disorder effects on the NMR parameter distribution. KDE allows reconstructing a smoothed NMR parameter distribution from the MD/GIPAW data. Simulated NMR spectra calculated with the present approach are found to be in excellent agreement with the experimental data. This further validates the CaSiO(3) structural model obtained by MD simulations allowing the inference of relationships between structural data and NMR response. The methods used to simulate 1D and 2D-NMR spectra from MD GIPAW data have been integrated in a package (called fpNMR) freely available on request.

Determination of Structural and Morphological Parameters of Human Bulbar Conjunctiva from Optical Diffuse Reflectance Spectra

NASA Astrophysics Data System (ADS)

Lisenko, S. A.; Firago, V. A.; Kugeiko, M. M.; Kubarko, A. I.

2016-09-01

We have developed a method for on-the-fl y retrieval of the volume concentration of blood vessels, the average diameter of the blood vessels, the blood oxygenation level, and the molar concentrations of chromophores in the bulbar conjunctiva from its diffuse reflectance spectra, measured when the radiation delivery and detection channels are spatially separated. The relationship between the diffuse reflectance spectrum of the conjunctiva and its unknown parameters is described in terms of an analytical model, constructed on the basis of a highly accurate approximation analog of the Monte Carlo method. We have studied the effect of localization of hemoglobin in erythrocytes and localization of erythrocytes in the blood vessels on the power of the retrieval of structural and morphological parameters for the conjunctiva. We developed a device for obtaining video images of the conjunctiva and contactless measurements of its diffuse reflectance spectrum. By comparing simulated diffuse reflectance spectra of the conjunctiva with the experimental measurements, we established a set of chromophores which must be taken into account in the model for reproducing the experimental data within the measurement error. We observed absorption bands for neuroglobin in the experimental spectra, and provided a theoretical basis for the possibility of determining its absolute concentrations in the conjunctiva. We have shown that our method can detect low bilirubin concentrations in blood.

Computer Simulations to Study Diffraction Effects of Stacking Faults in Beta-SiC: II. Experimental Verification. 2; Experimental Verification

NASA Technical Reports Server (NTRS)

Pujar, Vijay V.; Cawley, James D.; Levine, S. (Technical Monitor)

2000-01-01

Earlier results from computer simulation studies suggest a correlation between the spatial distribution of stacking errors in the Beta-SiC structure and features observed in X-ray diffraction patterns of the material. Reported here are experimental results obtained from two types of nominally Beta-SiC specimens, which yield distinct XRD data. These samples were analyzed using high resolution transmission electron microscopy (HRTEM) and the stacking error distribution was directly determined. The HRTEM results compare well to those deduced by matching the XRD data with simulated spectra, confirming the hypothesis that the XRD data is indicative not only of the presence and density of stacking errors, but also that it can yield information regarding their distribution. In addition, the stacking error population in both specimens is related to their synthesis conditions and it appears that it is similar to the relation developed by others to explain the formation of the corresponding polytypes.

SUPERNOVA DRIVING. III. SYNTHETIC MOLECULAR CLOUD OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Padoan, Paolo; Juvela, Mika; Pan, Liubin

We present a comparison of molecular clouds (MCs) from a simulation of supernova (SN) driven interstellar medium (ISM) turbulence with real MCs from the Outer Galaxy Survey. The radiative transfer calculations to compute synthetic CO spectra are carried out assuming that the CO relative abundance depends only on gas density, according to four different models. Synthetic MCs are selected above a threshold brightness temperature value, T {sub B,min} = 1.4 K, of the J = 1 − 0 {sup 12}CO line, generating 16 synthetic catalogs (four different spatial resolutions and four CO abundance models), each containing up to several thousandsmore » MCs. The comparison with the observations focuses on the mass and size distributions and on the velocity–size and mass–size Larson relations. The mass and size distributions are found to be consistent with the observations, with no significant variations with spatial resolution or chemical model, except in the case of the unrealistic model with constant CO abundance. The velocity–size relation is slightly too steep for some of the models, while the mass–size relation is a bit too shallow for all models only at a spatial resolution dx ≈ 1 pc. The normalizations of the Larson relations show a clear dependence on spatial resolution, for both the synthetic and the real MCs. The comparison of the velocity–size normalization suggests that the SN rate in the Perseus arm is approximately 70% or less of the rate adopted in the simulation. Overall, the realistic properties of the synthetic clouds confirm that SN-driven turbulence can explain the origin and dynamics of MCs.« less

Supernova Driving. III. Synthetic Molecular Cloud Observations

NASA Astrophysics Data System (ADS)

Padoan, Paolo; Juvela, Mika; Pan, Liubin; Haugbølle, Troels; Nordlund, Åke

2016-08-01

We present a comparison of molecular clouds (MCs) from a simulation of supernova (SN) driven interstellar medium (ISM) turbulence with real MCs from the Outer Galaxy Survey. The radiative transfer calculations to compute synthetic CO spectra are carried out assuming that the CO relative abundance depends only on gas density, according to four different models. Synthetic MCs are selected above a threshold brightness temperature value, T B,min = 1.4 K, of the J = 1 - 0 12CO line, generating 16 synthetic catalogs (four different spatial resolutions and four CO abundance models), each containing up to several thousands MCs. The comparison with the observations focuses on the mass and size distributions and on the velocity-size and mass-size Larson relations. The mass and size distributions are found to be consistent with the observations, with no significant variations with spatial resolution or chemical model, except in the case of the unrealistic model with constant CO abundance. The velocity-size relation is slightly too steep for some of the models, while the mass-size relation is a bit too shallow for all models only at a spatial resolution dx ≈ 1 pc. The normalizations of the Larson relations show a clear dependence on spatial resolution, for both the synthetic and the real MCs. The comparison of the velocity-size normalization suggests that the SN rate in the Perseus arm is approximately 70% or less of the rate adopted in the simulation. Overall, the realistic properties of the synthetic clouds confirm that SN-driven turbulence can explain the origin and dynamics of MCs.

Mirrorless lasing from light emitters in percolating clusters

NASA Astrophysics Data System (ADS)

Burlak, Gennadiy; Rubo, Y. G.

2015-07-01

We describe the lasing effect in the three-dimensional percolation system, where the percolating cluster is filled by active media composed by light emitters excited noncoherently. We show that, due to the presence of a topologically nontrivial photonic structure, the stimulated emission is modified with respect to both conventional and random lasers. The time dynamics and spectra of the lasing output are studied numerically with finite-difference time-domain approach. The Fermat principle and Monte Carlo approach are applied to characterize the optimal optical path and interconnection between the radiating emitters. The spatial structure of the laser mode is found by a long-time FDTD simulation.

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

NASA Astrophysics Data System (ADS)

Wopperer, Philipp; De Giovannini, Umberto; Rubio, Angel

2017-03-01

We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.

Grading of cervical intraepithelial neoplasia using spatial frequency for optical histology

NASA Astrophysics Data System (ADS)

Pu, Yang; Jagtap, Jaidip; Pradhan, Asima; Alfano, Robert R.

2014-03-01

It is important to detect cervical dysplasia, Cervical Intraepithelial Neoplasia (CIN). CIN is the potentially premalignant and abnormal squamous cells on surface of cervix. In this study, the spatial frequency spectra of pre-cancer cervical tissues are used to detect differences among different grades of human cervical tissues. Seven sets of thick tissue sections of human cervix of normal, CIN 1, CIN 2, and CIN 3 tissues are studied. The confocal microscope images of the stromal region of normal and CIN human tissues were analyzed using Fast Fourier Transform (FFT) to generate the spatial spectra. It is observed that higher frequency components exist in CIN tissues than those in normal tissue, as well as those in higher grade CIN tissue than those in lower grade CIN tissue. The width of the spatial frequency of different types of tissues is used to create a criterion for CIN grading by training a support vector machine (SVM) classifier. The results show that the randomness of tissue structures from normal to different stages of precancer in cervical tissue can be recognized by fingerprints of the spatial frequency. The efficacy of spatial frequency analysis for CIN grading is evaluated as excellent since high AUC (area under the ROC curve), sensitivity and specificity are obtained by the statistics study. This works lays the foundation of using spatial frequency spectra for a histology evaluation.

Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant

NASA Astrophysics Data System (ADS)

Bainbridge, Matthew B.; Webb, John K.

2017-06-01

A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one `artificial intelligence' process: a genetic algorithm (Genetic Voigt Profile FIT, gvpfit); non-linear least-squares with parameter constraints (vpfit); and Bayesian model averaging (BMA). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. gvpfit is also motivated by the importance of obtaining a large statistical sample of measurements of Δα/α. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. In contrast to previous methodologies, we use BMA to derive results using a large set of models and show that this procedure is more robust than a human picking a single preferred model since BMA avoids the systematic uncertainties associated with model choice. Numerical simulations provide stringent tests of the whole process and we show using both real and simulated spectra that the unified automated fitting procedure out-performs a human interactive analysis. The method should be invaluable in the context of future instrumentation like ESPRESSO on the VLT and indeed future ELTs. We apply the method to the zabs = 1.8389 absorber towards the zem = 2.145 quasar J110325-264515. The derived constraint of Δα/α = 3.3 ± 2.9 × 10-6 is consistent with no variation and also consistent with the tentative spatial variation reported in Webb et al. and King et al.

Method using in vivo quantitative spectroscopy to guide design and optimization of low-cost, compact clinical imaging devices: emulation and evaluation of multispectral imaging systems

NASA Astrophysics Data System (ADS)

Saager, Rolf B.; Baldado, Melissa L.; Rowland, Rebecca A.; Kelly, Kristen M.; Durkin, Anthony J.

2018-04-01

With recent proliferation in compact and/or low-cost clinical multispectral imaging approaches and commercially available components, questions remain whether they adequately capture the requisite spectral content of their applications. We present a method to emulate the spectral range and resolution of a variety of multispectral imagers, based on in-vivo data acquired from spatial frequency domain spectroscopy (SFDS). This approach simulates spectral responses over 400 to 1100 nm. Comparing emulated data with full SFDS spectra of in-vivo tissue affords the opportunity to evaluate whether the sparse spectral content of these imagers can (1) account for all sources of optical contrast present (completeness) and (2) robustly separate and quantify sources of optical contrast (crosstalk). We validate the approach over a range of tissue-simulating phantoms, comparing the SFDS-based emulated spectra against measurements from an independently characterized multispectral imager. Emulated results match the imager across all phantoms (<3 % absorption, <1 % reduced scattering). In-vivo test cases (burn wounds and photoaging) illustrate how SFDS can be used to evaluate different multispectral imagers. This approach provides an in-vivo measurement method to evaluate the performance of multispectral imagers specific to their targeted clinical applications and can assist in the design and optimization of new spectral imaging devices.

Land Cover Classification of the Jornada Experimental Range with Simulated HyspIRI Data

NASA Astrophysics Data System (ADS)

Thorp, K. R.; French, A. N.

2011-12-01

The proposed NASA mission, HyspIRI, would facilitate the use of hyperspectral satellite remote sensing images for monitoring a variety of Earth system processes. We utilized four years of AVIRIS data of the USDA Jornada Experimental Range in southern New Mexico to simulate the visible and near-infrared bands of the planned HyspIRI satellite. Vegetation dynamics at Jornada has been the subject of several recent studies due to concerns of invasive plant species encroaching on native rangeland grasses. Our objective was to assess the added value of simulated HyspIRI images to appropriately classify rangeland vegetation. The AVIRIS images were georeferenced to an orthophoto of the region and 's6' was implemented for atmospheric correction. Images were resampled to simulate HyspIRI wavebands in the visible and near-infrared. Supervised image classification based on observed spectra of rangeland vegetation species was used to map spatial vegetation cover class and temporal dynamics over four years. Forthcoming results will identify the added value of hyperspectral images, as compared to broadband images, for monitoring vegetation dynamics at Jornada.

AGN-driven helium reionization and the incidence of extended He III regions at redshift z > 3

NASA Astrophysics Data System (ADS)

Compostella, Michele; Cantalupo, Sebastiano; Porciani, Cristiano

2014-12-01

We use hydrodynamic simulations post-processed with the radiative-transfer code RADAMESH to assess recent claims that the low He II opacity observed in z > 3 quasar spectra may be incompatible with models of He II reionization driven by the observed population of active galactic nuclei (AGNs). In particular, building upon our previous work, we consider an early population of sources and start the radiative-transfer calculation at redshifts z ≥ 5. Our model faithfully reproduces the emissivity of optically selected AGNs as inferred from measurements of their luminosity function. We find that He II reionization is very extended in redshift (Δz ≥ 2) and highly spatially inhomogeneous. In fact, mock spectra extracted from the simulations show a large variability in the evolution of the He II effective optical depth within chunks of size Δz = 0.04. Regions with low opacity (τ_ {He {II}}^eff < 3) can be found at high redshift, in agreement with the most recent observations of UV-transmitting quasars. At the highest redshift currently probed by observations (z ˜ 3.4), our updated model predicts a much lower He II effective optical depth than previous simulations in the literature relieving most of the tension with the current data, that, however, still persists at about the (Gaussian) 1σ to 2σ level. Given the very small number of observed lines of sight, our analysis indicates that current data cannot rule out a purely AGN-driven scenario with high statistical significance.

Transport of oxygen ions in Er doped La2Mo2O9 oxide ion conductors: Correlation with microscopic length scales

NASA Astrophysics Data System (ADS)

Paul, T.; Ghosh, A.

2018-01-01

We report oxygen ion transport in La2-xErxMo2O9 (0.05 ≤ x ≤ 0.25) oxide ion conductors. We have measured conductivity and dielectric spectra at different temperatures in a wide frequency range. The mean square displacement and spatial extent of non-random sub-diffusive regions are estimated from the conductivity spectra and dielectric spectra, respectively, using linear response theory. The composition dependence of the conductivity is observed to be similar to that of the spatial extent of non-random sub-diffusive regions. The behavior of the composition dependence of the mean square displacement of oxygen ions is opposite to that of the conductivity. The attempt frequency estimated from the analysis of the electric modulus agrees well with that obtained from the Raman spectra analysis. The full Rietveld refinement of X-ray diffraction data of the samples is performed to estimate the distance between different oxygen lattice sites. The results obtained from such analysis confirm the ion hopping within the spatial extent of non-random sub-diffusive regions.

Understanding reliability and some limitations of the images and spectra reconstructed from a multi-monochromatic x-ray imager

DOE PAGES

Nagayama, T.; Mancini, R. C.; Mayes, D.; ...

2015-11-18

Temperature and density asymmetry diagnosis is critical to advance inertial confinement fusion (ICF) science. A multi-monochromatic x-ray imager (MMI) is an attractive diagnostic for this purpose. The MMI records the spectral signature from an ICF implosion core with time resolution, 2-D space resolution, and spectral resolution. While narrow-band images and 2-D space-resolved spectra from the MMI data constrain temperature and density spatial structure of the core, the accuracy of the images and spectra depends not only on the quality of the MMI data but also on the reliability of the post-processing tools. In this paper, we synthetically quantify the accuracymore » of images and spectra reconstructed from MMI data. Errors in the reconstructed images are less than a few percent when the space-resolution effect is applied to the modeled images. The errors in the reconstructed 2-D space-resolved spectra are also less than a few percent except those for the peripheral regions. Spectra reconstructed for the peripheral regions have slightly but systematically lower intensities by ~6% due to the instrumental spatial-resolution effects. However, this does not alter the relative line ratios and widths and thus does not affect the temperature and density diagnostics. We also investigate the impact of the pinhole size variation on the extracted images and spectra. A 10% pinhole size variation could introduce spatial bias to the images and spectra of ~10%. A correction algorithm is developed, and it successfully reduces the errors to a few percent. Finally, it is desirable to perform similar synthetic investigations to fully understand the reliability and limitations of each MMI application.« less

Understanding reliability and some limitations of the images and spectra reconstructed from a multi-monochromatic x-ray imager

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagayama, T.; Mancini, R. C.; Mayes, D.

2015-11-15

Temperature and density asymmetry diagnosis is critical to advance inertial confinement fusion (ICF) science. A multi-monochromatic x-ray imager (MMI) is an attractive diagnostic for this purpose. The MMI records the spectral signature from an ICF implosion core with time resolution, 2-D space resolution, and spectral resolution. While narrow-band images and 2-D space-resolved spectra from the MMI data constrain temperature and density spatial structure of the core, the accuracy of the images and spectra depends not only on the quality of the MMI data but also on the reliability of the post-processing tools. Here, we synthetically quantify the accuracy of imagesmore » and spectra reconstructed from MMI data. Errors in the reconstructed images are less than a few percent when the space-resolution effect is applied to the modeled images. The errors in the reconstructed 2-D space-resolved spectra are also less than a few percent except those for the peripheral regions. Spectra reconstructed for the peripheral regions have slightly but systematically lower intensities by ∼6% due to the instrumental spatial-resolution effects. However, this does not alter the relative line ratios and widths and thus does not affect the temperature and density diagnostics. We also investigate the impact of the pinhole size variation on the extracted images and spectra. A 10% pinhole size variation could introduce spatial bias to the images and spectra of ∼10%. A correction algorithm is developed, and it successfully reduces the errors to a few percent. It is desirable to perform similar synthetic investigations to fully understand the reliability and limitations of each MMI application.« less

Understanding reliability and some limitations of the images and spectra reconstructed from a multi-monochromatic x-ray imager.

PubMed

Nagayama, T; Mancini, R C; Mayes, D; Tommasini, R; Florido, R

2015-11-01

Temperature and density asymmetry diagnosis is critical to advance inertial confinement fusion (ICF) science. A multi-monochromatic x-ray imager (MMI) is an attractive diagnostic for this purpose. The MMI records the spectral signature from an ICF implosion core with time resolution, 2-D space resolution, and spectral resolution. While narrow-band images and 2-D space-resolved spectra from the MMI data constrain temperature and density spatial structure of the core, the accuracy of the images and spectra depends not only on the quality of the MMI data but also on the reliability of the post-processing tools. Here, we synthetically quantify the accuracy of images and spectra reconstructed from MMI data. Errors in the reconstructed images are less than a few percent when the space-resolution effect is applied to the modeled images. The errors in the reconstructed 2-D space-resolved spectra are also less than a few percent except those for the peripheral regions. Spectra reconstructed for the peripheral regions have slightly but systematically lower intensities by ∼6% due to the instrumental spatial-resolution effects. However, this does not alter the relative line ratios and widths and thus does not affect the temperature and density diagnostics. We also investigate the impact of the pinhole size variation on the extracted images and spectra. A 10% pinhole size variation could introduce spatial bias to the images and spectra of ∼10%. A correction algorithm is developed, and it successfully reduces the errors to a few percent. It is desirable to perform similar synthetic investigations to fully understand the reliability and limitations of each MMI application.

Vapor cell geometry effect on Rydberg atom-based microwave electric field measurement

NASA Astrophysics Data System (ADS)

Zhang, Linjie; Liu, Jiasheng; Jia, Yue; Zhang, Hao; Song, Zhenfei; Jia, Suotang

2018-03-01

The geometry effect of a vapor cell on the metrology of a microwave electric field is investigated. Based on the splitting of the electromagnetically induced transparency spectra of cesium Rydberg atoms in a vapor cell, high-resolution spatial distribution of the microwave electric field strength is achieved for both a cubic cell and a cylinder cell. The spatial distribution of the microwave field strength in two dimensions is measured with sub-wavelength resolution. The experimental results show that the shape of a vapor cell has a significant influence on the abnormal spatial distribution because of the Fabry–Pérot effect inside a vapor cell. A theoretical simulation is obtained for different vapor cell wall thicknesses and shows that a restricted wall thickness results in a measurement fluctuation smaller than 3% at the center of the vapor cell. Project supported by the National Key Research and Development Program of China (Grant Nos. 2017YFA03044200 and 2016YFF0200104), the National Natural Science Foundation of China (Grant Nos. 91536110, 61505099, and 61378013), and the Fund for Shanxi “331 Project” Key Subjects Construction, China.

Kinematical line broadening and spatially resolved line profiles from AGN.

NASA Astrophysics Data System (ADS)

Schulz, H.; Muecke, A.; Boer, B.; Dresen, M.; Schmidt-Kaler, T.

1995-03-01

We study geometrical effects for emission-line broadening in the optically thin limit by integrating the projected line emissivity along prespecified lines of sight that intersect rotating or expanding disks or cone-like configurations. Analytical expressions are given for the case that emissivity and velocity follow power laws of the radial distance. The results help to interpret spatially resolved spectra and to check the reliability of numerical computations. In the second part we describe a numerical code applicable to any geometrical configuration. Turbulent motions, atmospheric seeing and effects induced by the size of the observing aperture are simulated with appropriate convolution procedures. An application to narrow-line Hα profiles from the central region of the Seyfert galaxy NGC 7469 is presented. The shapes and asymmetries as well as the relative strengths of the Hα lines from different spatial positions can be explained by emission from a nuclear rotating disk of ionized gas, for which the distribution of Hα line emissivity and the rotation curve are derived. Appreciable turbulent line broadening with a Gaussian σ of ~40% of the rotational velocity has to be included to obtain a satisfactory fit.

Crack Detection with Lamb Wave Wavenumber Analysis

NASA Technical Reports Server (NTRS)

Tian, Zhenhua; Leckey, Cara; Rogge, Matt; Yu, Lingyu

2013-01-01

In this work, we present our study of Lamb wave crack detection using wavenumber analysis. The aim is to demonstrate the application of wavenumber analysis to 3D Lamb wave data to enable damage detection. The 3D wavefields (including vx, vy and vz components) in time-space domain contain a wealth of information regarding the propagating waves in a damaged plate. For crack detection, three wavenumber analysis techniques are used: (i) two dimensional Fourier transform (2D-FT) which can transform the time-space wavefield into frequency-wavenumber representation while losing the spatial information; (ii) short space 2D-FT which can obtain the frequency-wavenumber spectra at various spatial locations, resulting in a space-frequency-wavenumber representation; (iii) local wavenumber analysis which can provide the distribution of the effective wavenumbers at different locations. All of these concepts are demonstrated through a numerical simulation example of an aluminum plate with a crack. The 3D elastodynamic finite integration technique (EFIT) was used to obtain the 3D wavefields, of which the vz (out-of-plane) wave component is compared with the experimental measurement obtained from a scanning laser Doppler vibrometer (SLDV) for verification purposes. The experimental and simulated results are found to be in close agreement. The application of wavenumber analysis on 3D EFIT simulation data shows the effectiveness of the analysis for crack detection. Keywords: : Lamb wave, crack detection, wavenumber analysis, EFIT modeling

Trapped Ring Current Ion Dynamics During the 17-18 March 2015 Geomagnetic Storm Obtained from TWINS ENA Images

NASA Astrophysics Data System (ADS)

Perez, J. D.; Goldstein, J.; McComas, D. J.; Valek, P. W.; Fok, M. C. H.; Hwang, K. J.

2015-12-01

On 17-18 March 2015, there was a large (minimum SYM/H < -200 nT) geomagnetic storm. The Two Wide-Angle Imaging Neutral Atom Spectrometers (TWINS) mission, the first stereoscopic ENA magnetospheric imager, provides global images of the inner magnetosphere from which global distributions of ion flux, energy spectra, and pitch angle distributions are obtained. We will show how the observed ion pressure correlates with SYM/H. Examples of multiple peaks in the ion spatial distribution which may be due to multiple injections and/or energy and pitch angle dependent drift will be illustrated. Energy spectra will be shown to be non-Maxwellian, frequently having two peaks, one in the 10 keV range and another near 40 keV. Pitch angle distributions will be shown to have generally perpendicular anisotropy and that this can be time, space and energy dependent. The results are consistent with Comprehensive Inner Magnetosphere-Ionosphere (CIMI) model simulations.

First light with Trident: multi-platform synthetic quasar spectra

NASA Astrophysics Data System (ADS)

Silvia, Devin W.; Hummels, Cameron B.; Smith, Britton

2017-01-01

Observational efforts to better understand the nature of the intergalactic and circumgalactic media have relied heavily on the information encoded in the absorption line systems of quasar spectra. Numerical simulations of large-scale structure and galaxy evolution are well-suited to explore the properties of those same media owing to the relative ease with which one can access physical quantities from complex, three-dimensional data. However, a difficulty arises when one tries to make direct “apple-to-apples” comparisons between observed spectra and simulated data. In an effort to provide a common language capable of linking theory and observation, we announce the release of Trident. Trident is a publicly available software tool that enables the creation of realistic synthetic absorption spectra from virtually all widely-used hydrodynamics simulation codes. Through user-controlled levels of spectral realism, direct comparisons between simulated and observed data become not only possible, but greatly simplified. We present the methods for extracting artificial quasar sightlines and generating spectra as well as early-stage applications of those spectra to intergalactic and circumgalactic absorption line studies.

Comparison of remotely sensed continental-shelf wave spectra with spectra computed by using a wave refraction computer model

NASA Technical Reports Server (NTRS)

Poole, L. R.

1976-01-01

An initial attempt was made to verify the Langley Research Center and Virginia Institute of Marine Science mid-Atlantic continental-shelf wave refraction model. The model was used to simulate refraction occurring during a continental-shelf remote sensing experiment conducted on August 17, 1973. Simulated wave spectra compared favorably, in a qualitative sense, with the experimental spectra. However, it was observed that most of the wave energy resided at frequencies higher than those for which refraction and shoaling effects were predicted, In addition, variations among the experimental spectra were so small that they were not considered statistically significant. In order to verify the refraction model, simulation must be performed in conjunction with a set of significantly varying spectra in which a considerable portion of the total energy resides at frequencies for which refraction and shoaling effects are likely.

Effect of tillage system and cumulative rainfall on multifractal parameters of soil surface microrelief

NASA Astrophysics Data System (ADS)

Vidal Vázquez, E.; Miranda, J. G. V.; Mirás-Avalos, J. M.; Díaz, M. C.; Paz-Ferreiro, J.

2009-04-01

Mathematical description of the spatial characteristics of soil surface microrelief still remains a challenge. Soil surface roughness parameters are required for modelling overland flow and erosion. The objective of this work was to evaluate the potential of multifractal for analyzing the decay of initial surface roughness induced by natural rainfall under different soil tillage systems. Field experiments were performed on an Oxisol at Campinas, São Paulo State (Brazil). Six tillage treatments, namely, disc harrow, disc plow, chisel plow, disc harrow + disc level, disc plow + disc level and chisel plow + disc level were tested. In each plot soil surface microrelief was measured for times, with increasing amounts of natural rainfall using a pinmeter. The sampling scheme was a square grid with 25 x 25 mm point spacing and the plot size was 1350 x 1350 mm, so that each data set consisted of 3025 individual elevation points. Duplicated measurements were taken per treatment and date, yielding a total of 48 experimental data sets. All the investigated microrelief data sets exhibited, in general, scale properties, and the degree of multifractality showed wide differences between them. Multifractal analysis distinguishes two different patterns of soil surface microrelief, the first one has features close to monofractal spectra and the second clearly indicates multifractal behavior. Both, singularity spectra and generalized dimension spectra allow differentiating between soil tillage systems. In general, changes in values of multifractal parameters under simulated rainfall showed no or little correspondence with the evolution of the vertical microrelief component described by indices such as the standard deviation of the point height measurements. Multifractal parameters provided valuable information for chararacterizing the spatial features of soil surface microrelief as they were able to discriminate data sets with similar values for the vertical component of roughness.

Modeling the thermal unfolding 2DIR spectra of a β-hairpin peptide based on the implicit solvent MD simulation.

PubMed

Wu, Tianmin; Yang, Lijiang; Zhang, Ruiting; Shao, Qiang; Zhuang, Wei

2013-07-25

We simulated the equilibrium isotope-edited FTIR and 2DIR spectra of a β-hairpin peptide trpzip2 at a series of temperatures. The simulation was based on the configuration distributions generated using the GB(OBC) implicit solvent model and the integrated tempering sampling (ITS) technique. A soaking procedure was adapted to generate the peptide in explicit solvent configurations for the spectroscopy calculations. The nonlinear exciton propagation (NEP) method was then used to calculate the spectra. Agreeing with the experiments, the intensities and ellipticities of the isotope-shifted peaks in our simulated signals have the site-specific temperature dependences, which suggest the inhomogeneous local thermal stabilities along the peptide chain. Our simulation thus proposes a cost-effective means to understand a peptide's conformational change and related IR spectra across its thermal unfolding transition.

Accurate Modeling of Dark-Field Scattering Spectra of Plasmonic Nanostructures.

PubMed

Jiang, Liyong; Yin, Tingting; Dong, Zhaogang; Liao, Mingyi; Tan, Shawn J; Goh, Xiao Ming; Allioux, David; Hu, Hailong; Li, Xiangyin; Yang, Joel K W; Shen, Zexiang

2015-10-27

Dark-field microscopy is a widely used tool for measuring the optical resonance of plasmonic nanostructures. However, current numerical methods for simulating the dark-field scattering spectra were carried out with plane wave illumination either at normal incidence or at an oblique angle from one direction. In actual experiments, light is focused onto the sample through an annular ring within a range of glancing angles. In this paper, we present a theoretical model capable of accurately simulating the dark-field light source with an annular ring. Simulations correctly reproduce a counterintuitive blue shift in the scattering spectra from gold nanodisks with a diameter beyond 140 nm. We believe that our proposed simulation method can be potentially applied as a general tool capable of simulating the dark-field scattering spectra of plasmonic nanostructures as well as other dielectric nanostructures with sizes beyond the quasi-static limit.

Visual adaptation and the amplitude spectra of radiological images.

PubMed

Kompaniez-Dunigan, Elysse; Abbey, Craig K; Boone, John M; Webster, Michael A

2018-01-01

We examined how visual sensitivity and perception are affected by adaptation to the characteristic amplitude spectra of X-ray mammography images. Because of the transmissive nature of X-ray photons, these images have relatively more low-frequency variability than natural images, a difference that is captured by a steeper slope of the amplitude spectrum (~ - 1.5) compared to the ~ 1/f (slope of - 1) spectra common to natural scenes. Radiologists inspecting these images are therefore exposed to a different balance of spectral components, and we measured how this exposure might alter spatial vision. Observers (who were not radiologists) were adapted to images of normal mammograms or the same images sharpened by filtering the amplitude spectra to shallower slopes. Prior adaptation to the original mammograms significantly biased judgments of image focus relative to the sharpened images, demonstrating that the images are sufficient to induce substantial after-effects. The adaptation also induced strong losses in threshold contrast sensitivity that were selective for lower spatial frequencies, though these losses were very similar to the threshold changes induced by the sharpened images. Visual search for targets (Gaussian blobs) added to the images was also not differentially affected by adaptation to the original or sharper images. These results complement our previous studies examining how observers adapt to the textural properties or phase spectra of mammograms. Like the phase spectrum, adaptation to the amplitude spectrum of mammograms alters spatial sensitivity and visual judgments about the images. However, unlike the phase spectrum, adaptation to the amplitude spectra did not confer a selective performance advantage relative to more natural spectra.

Image simulation and assessment of the colour and spatial capabilities of the Colour and Stereo Surface Imaging System (CaSSIS) on the ExoMars Trace Gas Orbiter

USGS Publications Warehouse

Tornabene, Livio L.; Seelos, Frank P.; Pommerol, Antoine; Thomas, Nicolas; Caudill, Christy M.; Becerra, Patricio; Bridges, John C.; Byrne, Shane; Cardinale, Marco; Chojnacki, Matthew; Conway, Susan J.; Cremonese, Gabriele; Dundas, Colin M.; El-Maarry, M. R.; Fernando, Jennifer; Hansen, Candice J.; Hansen, Kayle; Harrison, Tanya N.; Henson, Rachel; Marinangeli, Lucia; McEwen, Alfred S.; Pajola, Maurizio; Sutton, Sarah S.; Wray, James J.

2018-01-01

This study aims to assess the spatial and visible/near-infrared (VNIR) colour/spectral capabilities of the 4-band Colour and Stereo Surface Imaging System (CaSSIS) aboard the ExoMars 2016 Trace Grace Orbiter (TGO). The instrument response functions for the CaSSIS imager was used to resample spectral libraries, modelled spectra and to construct spectrally (i.e., in I/F space) and spatially consistent simulated CaSSIS image cubes of various key sites of interest and for ongoing scientific investigations on Mars. Coordinated datasets from Mars Reconnaissance Orbiter (MRO) are ideal, and specifically used for simulating CaSSIS. The Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) provides colour information, while the Context Imager (CTX), and in a few cases the High-Resolution Imaging Science Experiment (HiRISE), provides the complementary spatial information at the resampled CaSSIS unbinned/unsummed pixel resolution (4.6 m/pixel from a 400-km altitude). The methodology used herein employs a Gram-Schmidt spectral sharpening algorithm to combine the ∼18–36 m/pixel CRISM-derived CaSSIS colours with I/F images primarily derived from oversampled CTX images. One hundred and eighty-one simulated CaSSIS 4-colour image cubes (at 18–36 m/pixel) were generated (including one of Phobos) based on CRISM data. From these, thirty-three “fully”-simulated image cubes of thirty unique locations on Mars (i.e., with 4 colour bands at 4.6 m/pixel) were made. All simulated image cubes were used to test both the colour capabilities of CaSSIS by producing standard colour RGB images, colour band ratio composites (CBRCs) and spectral parameters. Simulated CaSSIS CBRCs demonstrated that CaSSIS will be able to readily isolate signatures related to ferrous (Fe2+) iron- and ferric (Fe3+) iron-bearing deposits on the surface of Mars, ices and atmospheric phenomena. Despite the lower spatial resolution of CaSSIS when compared to HiRISE, the results of this work demonstrate that CaSSIS will not only compliment HiRISE-scale studies of various geological and seasonal phenomena, it will also enhance them by providing additional colour and geologic context through its wider and longer full-colour coverage (∼9.4×50">∼9.4×50∼9.4×50 km), and its increased sensitivity to iron-bearing materials from its two IR bands (RED and NIR). In a few examples, subtle surface changes that were not easily detected by HiRISE were identified in the simulated CaSSIS images. This study also demonstrates the utility of the Gram-Schmidt spectral pan-sharpening technique to extend VNIR colour/spectral capabilities from a lower spatial resolution colour/spectral dataset to a single-band or panchromatic image greyscale image with higher resolution. These higher resolution colour products (simulated CaSSIS or otherwise) are useful as means to extend both geologic context and mapping of datasets with coarser spatial resolutions. The results of this study indicate that the TGO mission objectives, as well as the instrument-specific mission objectives, will be achievable with CaSSIS.

Light curves and spectra from a thermonuclear explosion of a white dwarf merger

DOE Office of Scientific and Technical Information (OSTI.GOV)

van Rossum, Daniel R.; Kashyap, Rahul; Fisher, Robert

Double-degenerate (DD) mergers of carbon–oxygen white dwarfs have recently emerged as a leading candidate for normal Type Ia supernovae (SNe Ia). But, many outstanding questions surround DD mergers, including the characteristics of their light curves and spectra. We have recently identified a spiral instability in the post-merger phase of DD mergers and demonstrated that this instability self-consistently leads to detonation in some cases. We call this the spiral merger SN Ia model. We utilize the SuperNu radiative transfer software to calculate three-dimensional synthetic light curves and spectra of the spiral merger simulation with a system mass of 2.1more » $${M}_{\\odot }$$ from Kashyap et al. Because of their large system masses, both violent and spiral merger light curves are slowly declining. The spiral merger resembles very slowly declining SNe Ia, including SN 2001ay, and provides a more natural explanation for its observed properties than other SN Ia explosion models. Previous synthetic light curves and spectra of violent DD mergers demonstrate a strong dependence on viewing angle, which is in conflict with observations. Here, we demonstrate that the light curves and spectra of the spiral merger are less sensitive to the viewing angle than violent mergers, in closer agreement with observation. We find that the spatial distribution of 56Ni and IMEs follows a characteristic hourglass shape. Finally, we discuss the implications of the asymmetric distribution of 56Ni for the early-time gamma-ray observations of 56Ni from SN 2014J. We suggest that DD mergers that agree with the light curves and spectra of normal SNe Ia will likely require a lower system mass.« less

Light curves and spectra from a thermonuclear explosion of a white dwarf merger

DOE PAGES

van Rossum, Daniel R.; Kashyap, Rahul; Fisher, Robert; ...

2016-08-15

Double-degenerate (DD) mergers of carbon–oxygen white dwarfs have recently emerged as a leading candidate for normal Type Ia supernovae (SNe Ia). But, many outstanding questions surround DD mergers, including the characteristics of their light curves and spectra. We have recently identified a spiral instability in the post-merger phase of DD mergers and demonstrated that this instability self-consistently leads to detonation in some cases. We call this the spiral merger SN Ia model. We utilize the SuperNu radiative transfer software to calculate three-dimensional synthetic light curves and spectra of the spiral merger simulation with a system mass of 2.1more » $${M}_{\\odot }$$ from Kashyap et al. Because of their large system masses, both violent and spiral merger light curves are slowly declining. The spiral merger resembles very slowly declining SNe Ia, including SN 2001ay, and provides a more natural explanation for its observed properties than other SN Ia explosion models. Previous synthetic light curves and spectra of violent DD mergers demonstrate a strong dependence on viewing angle, which is in conflict with observations. Here, we demonstrate that the light curves and spectra of the spiral merger are less sensitive to the viewing angle than violent mergers, in closer agreement with observation. We find that the spatial distribution of 56Ni and IMEs follows a characteristic hourglass shape. Finally, we discuss the implications of the asymmetric distribution of 56Ni for the early-time gamma-ray observations of 56Ni from SN 2014J. We suggest that DD mergers that agree with the light curves and spectra of normal SNe Ia will likely require a lower system mass.« less

Computational models of human vision with applications

NASA Technical Reports Server (NTRS)

Wandell, B. A.

1985-01-01

Perceptual problems in aeronautics were studied. The mechanism by which color constancy is achieved in human vision was examined. A computable algorithm was developed to model the arrangement of retinal cones in spatial vision. The spatial frequency spectra are similar to the spectra of actual cone mosaics. The Hartley transform as a tool of image processing was evaluated and it is suggested that it could be used in signal processing applications, GR image processing.

The effect of thermal velocities on structure formation in N-body simulations of warm dark matter

NASA Astrophysics Data System (ADS)

Leo, Matteo; Baugh, Carlton M.; Li, Baojiu; Pascoli, Silvia

2017-11-01

We investigate the impact of thermal velocities in N-body simulations of structure formation in warm dark matter models. Adopting the commonly used approach of adding thermal velocities, randomly selected from a Fermi-Dirac distribution, to the gravitationally-induced velocities of the simulation particles, we compare the matter and velocity power spectra measured from CDM and WDM simulations, in the latter case with and without thermal velocities. This prescription for adding thermal velocities introduces numerical noise into the initial conditions, which influences structure formation. At early times, the noise affects dramatically the power spectra measured from simulations with thermal velocities, with deviations of the order of ~ Script O(10) (in the matter power spectra) and of the order of ~ Script O(102) (in the velocity power spectra) compared to those extracted from simulations without thermal velocities. At late times, these effects are less pronounced with deviations of less than a few percent. Increasing the resolution of the N-body simulation shifts these discrepancies to higher wavenumbers. We also find that spurious haloes start to appear in simulations which include thermal velocities at a mass that is ~3 times larger than in simulations without thermal velocities.

A Simulation Program for Dynamic Infrared (IR) Spectra

ERIC Educational Resources Information Center

Zoerb, Matthew C.; Harris, Charles B.

2013-01-01

A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

Statistical Analysis of Large Scale Structure by the Discrete Wavelet Transform

NASA Astrophysics Data System (ADS)

Pando, Jesus

1997-10-01

The discrete wavelet transform (DWT) is developed as a general statistical tool for the study of large scale structures (LSS) in astrophysics. The DWT is used in all aspects of structure identification including cluster analysis, spectrum and two-point correlation studies, scale-scale correlation analysis and to measure deviations from Gaussian behavior. The techniques developed are demonstrated on 'academic' signals, on simulated models of the Lymanα (Lyα) forests, and on observational data of the Lyα forests. This technique can detect clustering in the Ly-α clouds where traditional techniques such as the two-point correlation function have failed. The position and strength of these clusters in both real and simulated data is determined and it is shown that clusters exist on scales as large as at least 20 h-1 Mpc at significance levels of 2-4 σ. Furthermore, it is found that the strength distribution of the clusters can be used to distinguish between real data and simulated samples even where other traditional methods have failed to detect differences. Second, a method for measuring the power spectrum of a density field using the DWT is developed. All common features determined by the usual Fourier power spectrum can be calculated by the DWT. These features, such as the index of a power law or typical scales, can be detected even when the samples are geometrically complex, the samples are incomplete, or the mean density on larger scales is not known (the infrared uncertainty). Using this method the spectra of Ly-α forests in both simulated and real samples is calculated. Third, a method for measuring hierarchical clustering is introduced. Because hierarchical evolution is characterized by a set of rules of how larger dark matter halos are formed by the merging of smaller halos, scale-scale correlations of the density field should be one of the most sensitive quantities in determining the merging history. We show that these correlations can be completely determined by the correlations between discrete wavelet coefficients on adjacent scales and at nearly the same spatial position, Cj,j+12/cdot2. Scale-scale correlations on two samples of the QSO Ly-α forests absorption spectra are computed. Lastly, higher order statistics are developed to detect deviations from Gaussian behavior. These higher order statistics are necessary to fully characterize the Ly-α forests because the usual 2nd order statistics, such as the two-point correlation function or power spectrum, give inconclusive results. It is shown how this technique takes advantage of the locality of the DWT to circumvent the central limit theorem. A non-Gaussian spectrum is defined and this spectrum reveals not only the magnitude, but the scales of non-Gaussianity. When applied to simulated and observational samples of the Ly-α clouds, it is found that different popular models of structure formation have different spectra while two, independent observational data sets, have the same spectra. Moreover, the non-Gaussian spectra of real data sets are significantly different from the spectra of various possible random samples. (Abstract shortened by UMI.)

Combined nuclear magnetic resonance spectroscopy and molecular dynamics study of growth hormone releasing hexapeptide GHRP-6 and a cyclic analogue.

PubMed

Fernández-Oliva, Miguel; Santana, Héctor; Suardíaz, Reynier; Gavín, José A; Pérez, Carlos S

2012-05-01

The Growth Hormone Releasing Hexapeptide, GHRP-6 was the first of a family of synthetic peptides that enhance the release of the Growth Hormone by the pituitary gland in a dose-dependent manner. Since its discovery, it has been used as a benchmark and starting point in numerous researches aiming to obtain new drugs. Complete resonance assignment of GHRP-6 NMR spectra in both open and cyclic forms are reported, showing some differences to random coil chemical shifts. Connectivities observed in the ROESY spectra indicate spatial proximity between the aromatic residues side-chains in both molecules, as well as between residues DPhe5 and Lys6 sidechains. An ensemble of 10 structures was generated for each one of the molecules, showing RMSD values indicative of nonrandom structures. Molecular Dynamics simulations, both with and without explicit solvent, were carried out for GHRP-6 and its cyclic analogue. Conformational analysis performed on the trajectories showed a nonrandom structure with a well preserved backbone. The presence of geometrical patterns resembling those typical of π-π interactions in both peptides, suggest that this kind of interactions may be relevant for the biological activity of GHRP-6. Same conclusion can be drawn from the spatial proximity of residues DPhe5 and Lys6 sidechains. Copyright © 2012 John Wiley & Sons, Ltd.

Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

NASA Astrophysics Data System (ADS)

Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

2017-09-01

Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (I) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (II) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (III) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (IV) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (VI) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

Computer simulation of ion beam analysis of laterally inhomogeneous materials

NASA Astrophysics Data System (ADS)

Mayer, M.

2016-03-01

The program STRUCTNRA for the simulation of ion beam analysis charged particle spectra from arbitrary two-dimensional distributions of materials is described. The code is validated by comparison to experimental backscattering data from a silicon grating on tantalum at different orientations and incident angles. Simulated spectra for several types of rough thin layers and a chessboard-like arrangement of materials as example for a multi-phase agglomerate material are presented. Ambiguities between back-scattering spectra from two-dimensional and one-dimensional sample structures are discussed.

Electron-excited energy dispersive x-ray spectrometry in the variable pressure scanning electron microscope (EDS/VPSEM): it's not microanalysis anymore!

NASA Astrophysics Data System (ADS)

Newbury, Dale E.; Ritchie, Nicholas W. M.

2015-10-01

X-ray spectra suffer significantly degraded spatial resolution when measured in the variable-pressure scanning electron microscope (VPSEM, chamber pressure 1 Pa to 2500 Pa) as compared to highvacuum SEM (operating pressure < 10 mPa). Depending on the gas path length, electrons that are scattered hundreds of micrometers outside the focused beam can contribute 90% or more of the measured spectrum. Monte Carlo electron trajectory simulation, available in NIST DTSA-II, models the gas scattering and simulates mixed composition targets, e.g., particle on substrate. The impact of gas scattering at the major (C > 0.1 mass fraction), minor (0.01 <= C <= 0.1), and trace (C < 0.01) constituent levels can be estimated. NIST DTSA-II for Java-platforms is available free at: http://www.cstl.nist.gov/div837/837.02/epq/dtsa2/index.html).

[The investigation and simulation of a novel spatially modulated micro-Fourier transform spectrometer].

PubMed

Kong, Yan-mei; Liang, Jing-qiu; Wang, Bo; Liang, Zhong-zhu; Xu, Da-wei; Zhang, Jun

2009-04-01

Fourier transform spectrometer (FTS) is widely used in science and industry for the measurement of electromagnetic spectra, and it's trend of minimization is particularly pronounced in many applications. A novel model of a micro FTS with no moving parts is proposed and analyzed. During the analysis, the gradients which mainly introduce the phase error are accounted for in details. Based on these assumptions and the improved Mertz phase correcting method, the spectrum of the signal is simulated, given the real extended light source. The resolution can reach 3.43 nm@800 nm, with high SNR limiting resolving ability 6.8 dB. The novel micro FTS could be made by MOEMS technology, which has some advantages over the conventional micro dispersive spectrometers based on the traditional technology, and this method can also afford some new concepts on the design of spectrometers. The research work is underway to demonstrate the theory.

Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory.

PubMed

Spencer, Austin P; Li, Hebin; Cundiff, Steven T; Jonas, David M

2015-04-30

A solution to Maxwell's equations in the three-dimensional frequency domain is used to calculate rephasing two-dimensional Fourier transform (2DFT) spectra of the D2 line of atomic rubidium vapor in argon buffer gas. Experimental distortions from the spatial propagation of pulses through the sample are simulated in 2DFT spectra calculated for the homogeneous Bloch line shape model. Spectral features that appear at optical densities of up to 3 are investigated. As optical density increases, absorptive and dispersive distortions start with peak shape broadening, progress to peak splitting, and ultimately result in a previously unexplored coherent transient twisting of the split peaks. In contrast to the low optical density limit, where the 2D peak shape for the Bloch model depends only on the total dephasing time, these distortions of the 2D peak shape at finite optical density vary with the waiting time and the excited state lifetime through coherent transient effects. Experiment-specific conditions are explored, demonstrating the effects of varying beam overlap within the sample and of pseudo-time domain filtering. For beam overlap starting at the sample entrance, decreasing the length of beam overlap reduces the line width along the ωτ axis but also reduces signal intensity. A pseudo-time domain filter, where signal prior to the center of the last excitation pulse is excluded from the FID-referenced 2D signal, reduces propagation distortions along the ωt axis. It is demonstrated that 2DFT rephasing spectra cannot take advantage of an excitation-detection transformation that can eliminate propagation distortions in 2DFT relaxation spectra. Finally, the high optical density experimental 2DFT spectrum of rubidium vapor in argon buffer gas [J. Phys. Chem. A 2013, 117, 6279-6287] is quantitatively compared, in line width, in depth of peak splitting, and in coherent transient peak twisting, to a simulation with optical density higher than that reported.

Investigating the ion-scale spectral break of solar wind turbulence from low to high plasma beta with high-resolution hybrid simulations

NASA Astrophysics Data System (ADS)

Franci, Luca; Landi, Simone; Matteini, Lorenzo; Verdini, Andrea; Hellinger, Petr

2016-04-01

We investigate the properties of the ion-scale spectral break of solar wind turbulence by means of two-dimensional, large-scale, high-resolution hybrid particle-in-cell simulations. We impose an initial ambient magnetic field perpendicular to the simulation box, and we add a spectrum of in-plane large- scale magnetic and kinetic fluctuations, with energy equipartition and vanishing correlation. We perform a set of ten simulations with different values of the ion plasma beta, β_i. In all cases, we observe the power spectrum of the total magnetic fluctuations following a power law with a spectral index of -5/3 in the inertial range, with a smooth break around ion scales and a steeper power law in the sub-ion range. This spectral break always occurs at spatial scales of the order of the proton gyroradius, ρ_i, and the proton inertial length, di = ρi / √{β_i}. When the plasma beta is of the order of 1, the two scales are very close to each other and determining which is directly related to the steepening of the spectra it's not straightforward at all. In order to overcome this limitation, we extended the range of values of βi over three orders of magnitude, from 0.01 to 10, so that the two ion scales were well separated. This let us observe that the break always seems to occur at the larger of the two scales, i.e., at di for βi 1. The effect of βi on the spectra of the parallel and perpendicular magnetic components separately and of the density fluctuations is also investigated. We compare all our numerical results with solar wind observations and suggest possible explanations for our findings.

Terahertz spectral characteristics of two kinds of important functional oligosaccharides

NASA Astrophysics Data System (ADS)

Li, Ge; Liu, Wei; Wang, Wenai

2018-01-01

The absorption spectra of two kinds of important functional oligosaccharides were firstly acquired based on Fourier transform infrared spectroscopy in the range of 0.15-10THz. The simulation results of their infrared spectra were given based on Gaussian software, which were in good agreement with the experiment results. The rotation spectra and some perssad vibration spectra of these molecules were analyzed, and their absorption peaks were exactly identified. The components information was obtained by comparing the simulation results of different molecules.

Probing the spatial dependence of the emission spectrum of single human retinal lipofuscin granules using near-field scanning optical microscopy.

PubMed

Haralampus-Grynaviski, N M; Lamb, L E; Simon, J D; Krogmeier, J R; Dunn, R C; Pawlak, A; Rózanowska, M; Sarna, T; Burke, J M

2001-08-01

The emission spectra of single lipofuscin granules are examined using spectrally resolved confocal microscopy and near-field scanning optical microscopy (NSOM). The emission spectrum varies among the granules examined revealing that individual granules are characterized by different distributions of fluorophores. The range of spectra observed is consistent with in vivo spectra of human retinal pigment epithelium cells. NSOM measurements reveal that the shape of the spectrum does not vary with position within the emissive regions of single lipofuscin granules. These results suggest that the relative distribution of fluorophores within the emissive regions of an individual granule is homogeneous on the spatial scale approximately 150 nm.

A Simple Spreadsheet Program to Simulate and Analyze the Far-UV Circular Dichroism Spectra of Proteins

ERIC Educational Resources Information Center

Abriata, Luciano A.

2011-01-01

A simple algorithm was implemented in a spreadsheet program to simulate the circular dichroism spectra of proteins from their secondary structure content and to fit [alpha]-helix, [beta]-sheet, and random coil contents from experimental far-UV circular dichroism spectra. The physical basis of the method is briefly reviewed within the context of…

An Axisymmetric, Hydrodynamical Model for the Torus Wind in Active Galactic Nuclei

NASA Technical Reports Server (NTRS)

Dorodnitsyn, A.; Kallman, T.; Proga, D.

2008-01-01

We report on time-dependent axisymmetric simulations of an X-ray-excited flow from a parsec-scale, rotating, cold torus around an active galactic nucleus. Our simulations account for radiative heating and cooling and radiation pressure force. The simulations follow the development of a broad biconical outflow induced mainly by X-ray heating. We compute synthetic spectra predicted by our simulations. The wind characteristics and the spectra support the hypothesis that a rotationally supported torus can serve as the source of a wind which is responsible for the warm absorber gas observed in the X-ray spectra of many Seyfert galaxies.

Spatio-temporal evolution of the non-resonant instability in shock precursors of young supernova remnants

NASA Astrophysics Data System (ADS)

Kobzar, Oleh; Niemiec, Jacek; Pohl, Martin; Bohdan, Artem

2017-08-01

A non-resonant cosmic ray (CR) current-driven instability may operate in the shock precursors of young supernova remnants and be responsible for magnetic-field amplification, plasma heating and turbulence. Earlier simulations demonstrated magnetic-field amplification, and in kinetic studies a reduction of the relative drift between CRs and thermal plasma was observed as backreaction. However, all published simulations used periodic boundary conditions, which do not account for mass conservation in decelerating flows and only allow the temporal development to be studied. Here we report results of fully kinetic particle-in-cell simulations with open boundaries that permit inflow of plasma on one side of the simulation box and outflow at the other end, hence allowing an investigation of both the temporal and the spatial development of the instability. Magnetic-field amplification proceeds as in studies with periodic boundaries and, observed here for the first time, the reduction of relative drifts causes the formation of a shock-like compression structure at which a fraction of the plasma ions are reflected. Turbulent electric field generated by the non-resonant instability inelastically scatters CRs, modifying and anisotropizing their energy distribution. Spatial CR scattering is compatible with Bohm diffusion. Electromagnetic turbulence leads to significant non-adiabatic heating of the background plasma maintaining bulk equipartition between ions and electrons. The highest temperatures are reached at sites of large-amplitude electrostatic fields. Ion spectra show supra-thermal tails resulting from stochastic scattering in the turbulent electric field. Together, these modifications in the plasma flow will affect the properties of the shock and particle acceleration there.

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

DOE PAGES

Burris, Paul C.; Laage, Damien; Thompson, Ward H.

2016-05-20

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this Paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D 2O is considered. An empirical mapping approach ismore » used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. Lastly, the simulated spectra indicate that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.« less

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores.

PubMed

Burris, Paul C; Laage, Damien; Thompson, Ward H

2016-05-21

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burris, Paul C.; Thompson, Ward H., E-mail: wthompson@ku.edu; Laage, Damien, E-mail: damien.laage@ens.fr

2016-05-21

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D{sub 2}O is considered. An empirical mapping approach ismore » used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.« less

BRIEF COMMUNICATION: Calculation of a magnetic field effect on emission spectra of light diatomic molecules for diagnostic application to fusion edge plasmas

NASA Astrophysics Data System (ADS)

Shikama, T.; Fujii, K.; Mizushiri, K.; Hasuo, M.; Kado, S.; Zushi, H.

2009-12-01

A scheme for computation of emission spectra of light diatomic molecules under external magnetic and electric fields is presented. As model species in fusion edge plasmas, the scheme is applied to polarization-resolved emission spectra of H2, CH, C2, BH and BeH molecules. The possibility of performing spatially resolved measurements of these spectra is examined.

Using radiative transfer models to study the atmospheric water vapor content and to eliminate telluric lines from high-resolution optical spectra

NASA Astrophysics Data System (ADS)

Gardini, A.; Maíz Apellániz, J.; Pérez, E.; Quesada, J. A.; Funke, B.

2013-05-01

The Radiative Transfer Model (RTM) and the retrieval algorithm, incorporated in the SCIATRAN 2.2 software package developed at the Institute of Remote Sensing/Institute of Enviromental Physics of Bremen University (Germany), allows to simulate, among other things, radiance/irradiance spectra in the 2400--24 000 Å range. In this work we present applications of RTM to two case studies. In the first case the RTM was used to simulate direct solar irradiance spectra, with different water vapor amounts, for the study of the water vapor content in the atmosphere above Sierra Nevada Observatory. Simulated spectra were compared with those measured with a spectrometer operating in the 8000--10 000 Å range. In the second case the RTM was used to generate telluric model spectra to subtract the atmospheric contribution and correct high-resolution stellar spectra from atmospheric water vapor and oxygen lines. The results of both studies are discussed.

Unified analysis of optical absorption spectra of carotenoids based on a stochastic model.

PubMed

Uragami, Chiasa; Saito, Keisuke; Yoshizawa, Masayuki; Molnár, Péter; Hashimoto, Hideki

2018-05-03

The chemical structures of the carotenoid molecules are very simple and one might think that the electronic feature of it is easily predicted. However, it still has so much unknown information except the correlation between the electronic energy state and the length of effective conjugation chain of carotenoids. To investigate the electronic feature of the carotenoids, the most essential method is measuring the optical absorption spectra, but simulating it from the resonance Raman spectra is also the effective way. From this reason, we studied the optical absorption spectra as well as resonance Raman spectra of 15 different kinds of cyclic carotenoid molecules, recorded in tetrahydrofuran (THF) solutions at room temperature. The whole band shapes of the absorption spectra of all these carotenoid molecules were successfully simulated based on a stochastic model using Brownian oscillators. The parameters obtained from the simulation made it possible to discuss the intermolecular interaction between carotenoids and solvent THF molecules quantitatively. Copyright © 2018. Published by Elsevier Inc.

Changeable camouflage: how well can flounder resemble the colour and spatial scale of substrates in their natural habitats?

PubMed Central

Akkaynak, Derya; Siemann, Liese A.; Barbosa, Alexandra

2017-01-01

Flounder change colour and pattern for camouflage. We used a spectrometer to measure reflectance spectra and a digital camera to capture body patterns of two flounder species camouflaged on four natural backgrounds of different spatial scale (sand, small gravel, large gravel and rocks). We quantified the degree of spectral match between flounder and background relative to the situation of perfect camouflage in which flounder and background were assumed to have identical spectral distribution. Computations were carried out for three biologically relevant observers: monochromatic squid, dichromatic crab and trichromatic guitarfish. Our computations present a new approach to analysing datasets with multiple spectra that have large variance. Furthermore, to investigate the spatial match between flounder and background, images of flounder patterns were analysed using a custom program originally developed to study cuttlefish camouflage. Our results show that all flounder and background spectra fall within the same colour gamut and that, in terms of different observer visual systems, flounder matched most substrates in luminance and colour contrast. Flounder matched the spatial scales of all substrates except for rocks. We discuss findings in terms of flounder biology; furthermore, we discuss our methodology in light of hyperspectral technologies that combine high-resolution spectral and spatial imaging. PMID:28405370

Changeable camouflage: how well can flounder resemble the colour and spatial scale of substrates in their natural habitats?

PubMed

Akkaynak, Derya; Siemann, Liese A; Barbosa, Alexandra; Mäthger, Lydia M

2017-03-01

Flounder change colour and pattern for camouflage. We used a spectrometer to measure reflectance spectra and a digital camera to capture body patterns of two flounder species camouflaged on four natural backgrounds of different spatial scale (sand, small gravel, large gravel and rocks). We quantified the degree of spectral match between flounder and background relative to the situation of perfect camouflage in which flounder and background were assumed to have identical spectral distribution. Computations were carried out for three biologically relevant observers: monochromatic squid, dichromatic crab and trichromatic guitarfish. Our computations present a new approach to analysing datasets with multiple spectra that have large variance. Furthermore, to investigate the spatial match between flounder and background, images of flounder patterns were analysed using a custom program originally developed to study cuttlefish camouflage. Our results show that all flounder and background spectra fall within the same colour gamut and that, in terms of different observer visual systems, flounder matched most substrates in luminance and colour contrast. Flounder matched the spatial scales of all substrates except for rocks. We discuss findings in terms of flounder biology; furthermore, we discuss our methodology in light of hyperspectral technologies that combine high-resolution spectral and spatial imaging.

A spatially resolving x-ray crystal spectrometer for measurement of ion-temperature and rotation-velocity profiles on the Alcator C-Mod tokamak.

PubMed

Hill, K W; Bitter, M L; Scott, S D; Ince-Cushman, A; Reinke, M; Rice, J E; Beiersdorfer, P; Gu, M-F; Lee, S G; Broennimann, Ch; Eikenberry, E F

2008-10-01

A new spatially resolving x-ray crystal spectrometer capable of measuring continuous spatial profiles of high resolution spectra (lambda/d lambda>6000) of He-like and H-like Ar K alpha lines with good spatial (approximately 1 cm) and temporal (approximately 10 ms) resolutions has been installed on the Alcator C-Mod tokamak. Two spherically bent crystals image the spectra onto four two-dimensional Pilatus II pixel detectors. Tomographic inversion enables inference of local line emissivity, ion temperature (T(i)), and toroidal plasma rotation velocity (upsilon(phi)) from the line Doppler widths and shifts. The data analysis techniques, T(i) and upsilon(phi) profiles, analysis of fusion-neutron background, and predictions of performance on other tokamaks, including ITER, will be presented.

Comparison of simulated and measured spectra from an X-ray tube for the energies between 20 and 35 keV

NASA Astrophysics Data System (ADS)

Yücel, M.; Emirhan, E.; Bayrak, A.; Ozben, C. S.; Yücel, E. Barlas

2015-11-01

Design and production of a simple and low cost X-ray imaging system that can be used for light industrial applications was targeted in the Nuclear Physics Laboratory of Istanbul Technical University. In this study, production, transmission and detection of X-rays were simulated for the proposed imaging device. OX/70-P dental tube was used and X-ray spectra simulated by Geant4 were validated by comparison with X-ray spectra measured between 20 and 35 keV. Relative detection efficiency of the detector was also determined to confirm the physics processes used in the simulations. Various time optimization tools were performed to reduce the simulation time.

The composite load spectra project

NASA Technical Reports Server (NTRS)

Newell, J. F.; Ho, H.; Kurth, R. E.

1990-01-01

Probabilistic methods and generic load models capable of simulating the load spectra that are induced in space propulsion system components are being developed. Four engine component types (the transfer ducts, the turbine blades, the liquid oxygen posts and the turbopump oxidizer discharge duct) were selected as representative hardware examples. The composite load spectra that simulate the probabilistic loads for these components are typically used as the input loads for a probabilistic structural analysis. The knowledge-based system approach used for the composite load spectra project provides an ideal environment for incremental development. The intelligent database paradigm employed in developing the expert system provides a smooth coupling between the numerical processing and the symbolic (information) processing. Large volumes of engine load information and engineering data are stored in database format and managed by a database management system. Numerical procedures for probabilistic load simulation and database management functions are controlled by rule modules. Rules were hard-wired as decision trees into rule modules to perform process control tasks. There are modules to retrieve load information and models. There are modules to select loads and models to carry out quick load calculations or make an input file for full duty-cycle time dependent load simulation. The composite load spectra load expert system implemented today is capable of performing intelligent rocket engine load spectra simulation. Further development of the expert system will provide tutorial capability for users to learn from it.

Use of Raman microscopy and multivariate data analysis to observe the biomimetic growth of carbonated hydroxyapatite on bioactive glass.

PubMed

Seah, Regina K H; Garland, Marc; Loo, Joachim S C; Widjaja, Effendi

2009-02-15

In the present contribution, the biomimetic growth of carbonated hydroxyapatite (HA) on bioactive glass were investigated by Raman microscopy. Bioactive glass samples were immersed in simulated body fluid (SBF) buffered solution at pH 7.40 up to 17 days at 37 degrees C. Raman microscopy mapping was performed on the bioglass samples immersed in SBF solution for different periods of time. The collected data was then analyzed using the band-target entropy minimization technique to extract the observable pure component Raman spectral information. In this study, the pure component Raman spectra of the precursor amorphous calcium phosphate, transient octacalcium phosphate, and matured HA were all recovered. In addition, pure component Raman spectra of calcite, silica glass, and some organic impurities were also recovered. The resolved pure component spectra were fit to the normalized measured Raman data to provide the spatial distribution of these species on the sample surfaces. The current results show that Raman microscopy and multivariate data analysis provide a sensitive and accurate tool to characterize the surface morphology, as well as to give more specific information on the chemical species present and the phase transformation of phosphate species during the formation of HA on bioactive glass.

Understanding Cirrus Ice Crystal Number Variability for Different Heterogeneous Ice Nucleation Spectra

NASA Technical Reports Server (NTRS)

Sullivan, Sylvia C.; Betancourt, Ricardo Morales; Barahona, Donifan; Nenes, Athanasios

2016-01-01

Along with minimizing parameter uncertainty, understanding the cause of temporal and spatial variability of the nucleated ice crystal number, Ni, is key to improving the representation of cirrus clouds in climate models. To this end, sensitivities of Ni to input variables like aerosol number and diameter provide valuable information about nucleation regime and efficiency for a given model formulation. Here we use the adjoint model of the adjoint of a cirrus formation parameterization (Barahona and Nenes, 2009b) to understand Ni variability for various ice-nucleating particle (INP) spectra. Inputs are generated with the Community Atmosphere Model version 5, and simulations are done with a theoretically derived spectrum, an empirical lab-based spectrum and two field-based empirical spectra that differ in the nucleation threshold for black carbon particles and in the active site density for dust. The magnitude and sign of Ni sensitivity to insoluble aerosol number can be directly linked to nucleation regime and efficiency of various INP. The lab-based spectrum calculates much higher INP efficiencies than field-based ones, which reveals a disparity in aerosol surface properties. Ni sensitivity to temperature tends to be low, due to the compensating effects of temperature on INP spectrum parameters; this low temperature sensitivity regime has been experimentally reported before but never deconstructed as done here.

A comparative study via Monte Carlo simulation of new inorganic scintillator Cs2HfCl6 for applications in nuclear medicine, security and defense, and astrophysics

NASA Astrophysics Data System (ADS)

Chen, Henry; Raby, Paul

2016-09-01

Cs2HfCl6 (CHC) is one of the most promising recently discovered new inorganic single crystal scintillator that has high light output, non-hygroscopic, no self-activity, having energy resolution significantly better than NaI(Tl), even approaching that of LaBr3 yet can also potentially be at a much lower cost than LaBr3. This study attempts to use Monte Carlo simulation to examine the great potential offered by this new scintillator. CHC's detector performance is compared via simulation with that of 4 typical existing scintillators of the same size and same PMT readout. Two halide-scintillators: NaI(Tl) and LaBr3 and two oxide-scintillators: GSO and LSO were used in this simulation to compare their 122 keV and 511 keV gamma responses with that of CHC with both spectroscopy application and imaging applications in mind. Initial simulation results are very promising and consistent with reported experimental measurements. Beside detector energy resolution, image-quality measurement parameters commonly used to characterize imaging detectors as in nuclear medicine such as Light Response Function (LRF) which goes in parallel with spatial resolution and simulated position spectra will also be presented and discussed.

Visible-Infrared Hyperspectral Image Projector

NASA Technical Reports Server (NTRS)

Bolcar, Matthew

2013-01-01

The VisIR HIP generates spatially-spectrally complex scenes. The generated scenes simulate real-world targets viewed by various remote sensing instruments. The VisIR HIP consists of two subsystems: a spectral engine and a spatial engine. The spectral engine generates spectrally complex uniform illumination that spans the wavelength range between 380 nm and 1,600 nm. The spatial engine generates two-dimensional gray-scale scenes. When combined, the two engines are capable of producing two-dimensional scenes with a unique spectrum at each pixel. The VisIR HIP can be used to calibrate any spectrally sensitive remote-sensing instrument. Tests were conducted on the Wide-field Imaging Interferometer Testbed at NASA s Goddard Space Flight Center. The device is a variation of the calibrated hyperspectral image projector developed by the National Institute of Standards and Technology in Gaithersburg, MD. It uses Gooch & Housego Visible and Infrared OL490 Agile Light Sources to generate arbitrary spectra. The two light sources are coupled to a digital light processing (DLP(TradeMark)) digital mirror device (DMD) that serves as the spatial engine. Scenes are displayed on the DMD synchronously with desired spectrum. Scene/spectrum combinations are displayed in rapid succession, over time intervals that are short compared to the integration time of the system under test.

Tracing Galactic Outflows to the Source: Spatially Resolved Feedback in M83 with COS

NASA Astrophysics Data System (ADS)

Aloisi, Alessandra

2016-10-01

Star-formation (SF) feedback plays a vital role in shaping galaxy properties, but there are many open questions about how this feedback is created, propagated, and felt by galaxies. SF-driven feedback can be observationally constrained with rest-frame UV absorption-line spectroscopy that accesses a range of powerful gas density and kinematic diagnostics. Studies at both high and low redshift show clear evidence for large-scale outflows in star-forming galaxies that scale with galaxy SF rate. However, by sampling one sightline or the galaxy as a whole, these studies are not tailored to reveal how the large-scale outflows develop from their ultimate sources at the scale of individual SF regions. We propose the first spatially-resolved COS G130M/G160M (1130-1800 A) study of the ISM in the nearby (4.6 Mpc) face-on spiral starburst M83 using individual young star clusters as background sources. This is the first down-the-barrel study where blueshifted absorptions can be identified directly with outflowing gas in a spatially resolved fashion. The kpc-scale flows sampled by the COS pointings will be anchored to the properties of the large-scale (10-100 kpc) flows thanks to the wealth of multi-wavelength observations of M83 from X-ray to radio. A comparison of COS data with mock spectra from constrained simulations of spiral galaxies with FIRE (Feedback In Realistic Environments; a code with unprecedented 1-100 pc spatial resolution and self-consistent treatments of stellar feedback) will provide an important validation of these simulations and will supply the community with a powerful and well-tested tool for galaxy formation predictions applicable to all redshifts.

Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (i) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (ii) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph;more » (iii) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (iv) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (vi) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.« less

Couplings between hierarchical conformational dynamics from multi-time correlation functions and two-dimensional lifetime spectra: Application to adenylate kinase

NASA Astrophysics Data System (ADS)

Ono, Junichi; Takada, Shoji; Saito, Shinji

2015-06-01

An analytical method based on a three-time correlation function and the corresponding two-dimensional (2D) lifetime spectrum is developed to elucidate the time-dependent couplings between the multi-timescale (i.e., hierarchical) conformational dynamics in heterogeneous systems such as proteins. In analogy with 2D NMR, IR, electronic, and fluorescence spectroscopies, the waiting-time dependence of the off-diagonal peaks in the 2D lifetime spectra can provide a quantitative description of the dynamical correlations between the conformational motions with different lifetimes. The present method is applied to intrinsic conformational changes of substrate-free adenylate kinase (AKE) using long-time coarse-grained molecular dynamics simulations. It is found that the hierarchical conformational dynamics arise from the intra-domain structural transitions among conformational substates of AKE by analyzing the one-time correlation functions and one-dimensional lifetime spectra for the donor-acceptor distances corresponding to single-molecule Förster resonance energy transfer experiments with the use of the principal component analysis. In addition, the complicated waiting-time dependence of the off-diagonal peaks in the 2D lifetime spectra for the donor-acceptor distances is attributed to the fact that the time evolution of the couplings between the conformational dynamics depends upon both the spatial and temporal characters of the system. The present method is expected to shed light on the biological relationship among the structure, dynamics, and function.

Theory of Parabolic Arcs in Interstellar Scintillation Spectra

NASA Astrophysics Data System (ADS)

Cordes, James M.; Rickett, Barney J.; Stinebring, Daniel R.; Coles, William A.

2006-01-01

Interstellar scintillation (ISS), observed as time variation in the intensity of a compact radio source, is caused by small-scale structure in the electron density of the interstellar plasma. Dynamic spectra of ISS show modulation in radio frequency and time. Here we relate the (two-dimensional) power spectrum of the dynamic spectrum-the secondary spectrum-to the scattered image of the source. Recent work has identified remarkable parabolic arcs in secondary spectra. Each point in a secondary spectrum corresponds to interference between points in the scattered image with a certain Doppler shift and a certain delay. The parabolic arc corresponds to the quadratic relation between differential Doppler shift and delay through their common dependence on scattering angle. We show that arcs will occur in all media that scatter significant power at angles larger than the rms angle. Thus, effects such as source diameter, steep spectra, and dissipation scales, which truncate high angle scattering, also truncate arcs. Arcs are equally visible in simulations of nondispersive scattering. They are enhanced by anisotropic scattering when the spatial structure is elongated perpendicular to the velocity. In weak scattering the secondary spectrum is directly mapped from the scattered image, and this mapping can be inverted. We discuss additional observed phenomena including multiple arcs and reverse arclets oriented oppositely to the main arc. These phenomena persist for many refractive scattering times, suggesting that they are due to large-scale density structures, rather than low-frequency components of Kolmogorov turbulence.

Couplings between hierarchical conformational dynamics from multi-time correlation functions and two-dimensional lifetime spectra: Application to adenylate kinase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ono, Junichi; Takada, Shoji; Department of Biophysics, Graduate School of Science, Kyoto University, Kyoto 606-8502

2015-06-07

An analytical method based on a three-time correlation function and the corresponding two-dimensional (2D) lifetime spectrum is developed to elucidate the time-dependent couplings between the multi-timescale (i.e., hierarchical) conformational dynamics in heterogeneous systems such as proteins. In analogy with 2D NMR, IR, electronic, and fluorescence spectroscopies, the waiting-time dependence of the off-diagonal peaks in the 2D lifetime spectra can provide a quantitative description of the dynamical correlations between the conformational motions with different lifetimes. The present method is applied to intrinsic conformational changes of substrate-free adenylate kinase (AKE) using long-time coarse-grained molecular dynamics simulations. It is found that the hierarchicalmore » conformational dynamics arise from the intra-domain structural transitions among conformational substates of AKE by analyzing the one-time correlation functions and one-dimensional lifetime spectra for the donor-acceptor distances corresponding to single-molecule Förster resonance energy transfer experiments with the use of the principal component analysis. In addition, the complicated waiting-time dependence of the off-diagonal peaks in the 2D lifetime spectra for the donor-acceptor distances is attributed to the fact that the time evolution of the couplings between the conformational dynamics depends upon both the spatial and temporal characters of the system. The present method is expected to shed light on the biological relationship among the structure, dynamics, and function.« less

Nuclear instrumentation in VENUS-F

NASA Astrophysics Data System (ADS)

Wagemans, J.; Borms, L.; Kochetkov, A.; Krása, A.; Van Grieken, C.; Vittiglio, G.

2018-01-01

VENUS-F is a fast zero power reactor with 30 wt% U fuel and Pb/Bi as a coolant simulator. Depending on the experimental configuration, various neutron spectra (fast, epithermal, and thermal islands) are present. This paper gives a review of the nuclear instrumentation that is applied for reactor control and in a large variety of physics experiments. Activation foils and fission chambers are used to measure spatial neutron flux profiles, spectrum indices, reactivity effects (with positive period and compensation method or the MSM method) and kinetic parameters (with the Rossi-alpha method). Fission chamber calibrations are performed in the standard irradiation fields of the BR1 reactor (prompt fission neutron spectrum and Maxwellian thermal neutron spectrum).

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

PubMed

Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

2016-09-13

The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

Theoretical study on the anion photoelectron spectra of Ln(COT)2- including the spin-orbit effects

NASA Astrophysics Data System (ADS)

Nakajo, Erika; Yabushita, Satoshi

2017-06-01

The multiplet level splittings for both anion and neutral sandwich complexes Ln(COT)2 (Ln = Ce-Yb, COT = 1,3,5,7-cyclooctatetraene) were calculated with spin-orbit interactions to analyze their anion photoelectron spectra. The theoretically simulated spectra obtained with these energies and the pole strengths are generally consistent with the experimental spectra for the X peak. The magnitudes of the energy splittings, relative peak intensities, and their Ln dependence are reproduced. In comparison to our previous calculations, the inclusion of spin-orbit interactions with the SO-MCQDPT2 method makes the simulated spectra more consistent with the results of the experiment.

Within-Event and Between-Events Ground Motion Variability from Earthquake Rupture Scenarios

NASA Astrophysics Data System (ADS)

Crempien, Jorge G. F.; Archuleta, Ralph J.

2017-09-01

Measurement of ground motion variability is essential to estimate seismic hazard. Over-estimation of variability can lead to extremely high annual hazard estimates of ground motion exceedance. We explore different parameters that affect the variability of ground motion such as the spatial correlations of kinematic rupture parameters on a finite fault and the corner frequency of the moment-rate spectra. To quantify the variability of ground motion, we simulate kinematic rupture scenarios on several vertical strike-slip faults and compute ground motion using the representation theorem. In particular, for the entire suite of rupture scenarios, we quantify the within-event and the between-events ground motion variability of peak ground acceleration (PGA) and response spectra at several periods, at 40 stations—all approximately at an equal distance of 20 and 50 km from the fault. Both within-event and between-events ground motion variability increase when the slip correlation length on the fault increases. The probability density functions of ground motion tend to truncate at a finite value when the correlation length of slip decreases on the fault, therefore, we do not observe any long-tail distribution of peak ground acceleration when performing several rupture simulations for small correlation lengths. Finally, for a correlation length of 6 km, the within-event and between-events PGA log-normal standard deviations are 0.58 and 0.19, respectively, values slightly smaller than those reported by Boore et al. (Earthq Spectra, 30(3):1057-1085, 2014). The between-events standard deviation is consistently smaller than the within-event for all correlations lengths, a feature that agrees with recent ground motion prediction equations.

Simulations of Effects of Nanophase Iron Space Weather Products on Lunar Regolith Reflectance Spectra

NASA Astrophysics Data System (ADS)

Escobar-Cerezo, J.; Penttilä, A.; Kohout, T.; Muñoz, O.; Moreno, F.; Muinonen, K.

2018-01-01

Lunar soil spectra differ from pulverized lunar rocks spectra by reddening and darkening effects, and shallower absorption bands. These effects have been described in the past as a consequence of space weathering. In this work, we focus on the effects of nanophase iron (npFe0) inclusions on the experimental reflectance spectra of lunar regolith particles. The reflectance spectra are computed using SIRIS3, a code that combines ray optics with radiative-transfer modeling to simulate light scattering by different types of scatterers. The imaginary part of the refractive index as a function of wavelength of immature lunar soil is derived by comparison with the measured spectra of the corresponding material. Furthermore, the effect of adding nanophase iron inclusions on the reflectance spectra is studied. The computed spectra qualitatively reproduce the observed effects of space weathered lunar regolith.

A method to reproduce alpha-particle spectra measured with semiconductor detectors.

PubMed

Timón, A Fernández; Vargas, M Jurado; Sánchez, A Martín

2010-01-01

A method is proposed to reproduce alpha-particle spectra measured with silicon detectors, combining analytical and computer simulation techniques. The procedure includes the use of the Monte Carlo method to simulate the tracks of alpha-particles within the source and in the detector entrance window. The alpha-particle spectrum is finally obtained by the convolution of this simulated distribution and the theoretical distributions representing the contributions of the alpha-particle spectrometer to the spectrum. Experimental spectra from (233)U and (241)Am sources were compared with the predictions given by the proposed procedure, showing good agreement. The proposed method can be an important aid for the analysis and deconvolution of complex alpha-particle spectra. Copyright 2009 Elsevier Ltd. All rights reserved.

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

NASA Astrophysics Data System (ADS)

Western, Colin M.

2017-01-01

The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1.

Advanced spectroscopic analysis of 0.8-1.0-MA Mo x pinches and the influence of plasma electron beams on L-shell spectra of Mo ions.

PubMed

Shlyaptseva, A S; Hansen, S B; Kantsyrev, V L; Fedin, D A; Ouart, N; Fournier, K B; Safronova, U I

2003-02-01

This paper presents a detailed investigation of the temporal, spatial, and spectroscopic properties of L-shell radiation from 0.8 to 1.0 MA Mo x pinches. Time-resolved measurements of x-ray radiation and both time-gated and time-integrated spectra and pinhole images are presented and analyzed. High-current x pinches are found to have complex spatial and temporal structures. A collisional-radiative kinetic model has been developed and used to interpret L-shell Mo spectra. The model includes the ground state of every ionization stage of Mo and detailed structure for the O-, F-, Ne-, Na-, and Mg-like ionization stages. Hot electron beams generated by current-carrying electrons in the x pinch are modeled by a non-Maxwellian electron distribution function and have significant influence on L-shell spectra. The results of 20 Mo x-pinch shots with wire diameters from 24 to 62 microm have been modeled. Overall, the modeled spectra fit the experimental spectra well and indicate for time-integrated spectra electron densities between 2 x 10(21) and 2 x 10(22) cm(-3), electron temperatures between 700 and 850 eV, and hot electron fractions between 3% and 7%. Time-gated spectra exhibit wide variations in temperature and density of plasma hot spots during the same discharge.

Prospects for Cherenkov Telescope Array Observations of the Young Supernova Remnant RX J1713.7-3946

NASA Astrophysics Data System (ADS)

Acero, F.; Aloisio, R.; Amans, J.; Amato, E.; Antonelli, L. A.; Aramo, C.; Armstrong, T.; Arqueros, F.; Asano, K.; Ashley, M.; Backes, M.; Balazs, C.; Balzer, A.; Bamba, A.; Barkov, M.; Barrio, J. A.; Benbow, W.; Bernlöhr, K.; Beshley, V.; Bigongiari, C.; Biland, A.; Bilinsky, A.; Bissaldi, E.; Biteau, J.; Blanch, O.; Blasi, P.; Blazek, J.; Boisson, C.; Bonanno, G.; Bonardi, A.; Bonavolontà, C.; Bonnoli, G.; Braiding, C.; Brau-Nogué, S.; Bregeon, J.; Brown, A. M.; Bugaev, V.; Bulgarelli, A.; Bulik, T.; Burton, M.; Burtovoi, A.; Busetto, G.; Böttcher, M.; Cameron, R.; Capalbi, M.; Caproni, A.; Caraveo, P.; Carosi, R.; Cascone, E.; Cerruti, M.; Chaty, S.; Chen, A.; Chen, X.; Chernyakova, M.; Chikawa, M.; Chudoba, J.; Cohen-Tanugi, J.; Colafrancesco, S.; Conforti, V.; Contreras, J. L.; Costa, A.; Cotter, G.; Covino, S.; Covone, G.; Cumani, P.; Cusumano, G.; D'Ammando, F.; D'Urso, D.; Daniel, M.; Dazzi, F.; De Angelis, A.; De Cesare, G.; De Franco, A.; De Frondat, F.; de Gouveia Dal Pino, E. M.; De Lisio, C.; de los Reyes Lopez, R.; De Lotto, B.; de Naurois, M.; De Palma, F.; Del Santo, M.; Delgado, C.; della Volpe, D.; Di Girolamo, T.; Di Giulio, C.; Di Pierro, F.; Di Venere, L.; Doro, M.; Dournaux, J.; Dumas, D.; Dwarkadas, V.; Díaz, C.; Ebr, J.; Egberts, K.; Einecke, S.; Elsässer, D.; Eschbach, S.; Falceta-Goncalves, D.; Fasola, G.; Fedorova, E.; Fernández-Barral, A.; Ferrand, G.; Fesquet, M.; Fiandrini, E.; Fiasson, A.; Filipovíc, M. D.; Fioretti, V.; Font, L.; Fontaine, G.; Franco, F. J.; Freixas Coromina, L.; Fujita, Y.; Fukui, Y.; Funk, S.; Förster, A.; Gadola, A.; Garcia López, R.; Garczarczyk, M.; Giglietto, N.; Giordano, F.; Giuliani, A.; Glicenstein, J.; Gnatyk, R.; Goldoni, P.; Grabarczyk, T.; Graciani, R.; Graham, J.; Grandi, P.; Granot, J.; Green, A. J.; Griffiths, S.; Gunji, S.; Hakobyan, H.; Hara, S.; Hassan, T.; Hayashida, M.; Heller, M.; Helo, J. C.; Hinton, J.; Hnatyk, B.; Huet, J.; Huetten, M.; Humensky, T. B.; Hussein, M.; Hörandel, J.; Ikeno, Y.; Inada, T.; Inome, Y.; Inoue, S.; Inoue, T.; Inoue, Y.; Ioka, K.; Iori, M.; Jacquemier, J.; Janecek, P.; Jankowsky, D.; Jung, I.; Kaaret, P.; Katagiri, H.; Kimeswenger, S.; Kimura, S.; Knödlseder, J.; Koch, B.; Kocot, J.; Kohri, K.; Komin, N.; Konno, Y.; Kosack, K.; Koyama, S.; Kraus, M.; Kubo, H.; Kukec Mezek, G.; Kushida, J.; La Palombara, N.; Lalik, K.; Lamanna, G.; Landt, H.; Lapington, J.; Laporte, P.; Lee, S.; Lees, J.; Lefaucheur, J.; Lenain, J.-P.; Leto, G.; Lindfors, E.; Lohse, T.; Lombardi, S.; Longo, F.; Lopez, M.; Lucarelli, F.; Luque-Escamilla, P. L.; López-Coto, R.; Maccarone, M. C.; Maier, G.; Malaguti, G.; Mandat, D.; Maneva, G.; Mangano, S.; Marcowith, A.; Martí, J.; Martínez, M.; Martínez, G.; Masuda, S.; Maurin, G.; Maxted, N.; Melioli, C.; Mineo, T.; Mirabal, N.; Mizuno, T.; Moderski, R.; Mohammed, M.; Montaruli, T.; Moralejo, A.; Mori, K.; Morlino, G.; Morselli, A.; Moulin, E.; Mukherjee, R.; Mundell, C.; Muraishi, H.; Murase, K.; Nagataki, S.; Nagayoshi, T.; Naito, T.; Nakajima, D.; Nakamori, T.; Nemmen, R.; Niemiec, J.; Nieto, D.; Nievas-Rosillo, M.; Nikołajuk, M.; Nishijima, K.; Noda, K.; Nogues, L.; Nosek, D.; Novosyadlyj, B.; Nozaki, S.; Ohira, Y.; Ohishi, M.; Ohm, S.; Okumura, A.; Ong, R. A.; Orito, R.; Orlati, A.; Ostrowski, M.; Oya, I.; Padovani, M.; Palacio, J.; Palatka, M.; Paredes, J. M.; Pavy, S.; Pe'er, A.; Persic, M.; Petrucci, P.; Petruk, O.; Pisarski, A.; Pohl, M.; Porcelli, A.; Prandini, E.; Prast, J.; Principe, G.; Prouza, M.; Pueschel, E.; Pühlhofer, G.; Quirrenbach, A.; Rameez, M.; Reimer, O.; Renaud, M.; Ribó, M.; Rico, J.; Rizi, V.; Rodriguez, J.; Rodriguez Fernandez, G.; Rodríguez Vázquez, J. J.; Romano, P.; Romeo, G.; Rosado, J.; Rousselle, J.; Rowell, G.; Rudak, B.; Sadeh, I.; Safi-Harb, S.; Saito, T.; Sakaki, N.; Sanchez, D.; Sangiorgi, P.; Sano, H.; Santander, M.; Sarkar, S.; Sawada, M.; Schioppa, E. J.; Schoorlemmer, H.; Schovanek, P.; Schussler, F.; Sergijenko, O.; Servillat, M.; Shalchi, A.; Shellard, R. C.; Siejkowski, H.; Sillanpää, A.; Simone, D.; Sliusar, V.; Sol, H.; Stanič, S.; Starling, R.; Stawarz, Ł.; Stefanik, S.; Stephan, M.; Stolarczyk, T.; Szanecki, M.; Szepieniec, T.; Tagliaferri, G.; Tajima, H.; Takahashi, M.; Takeda, J.; Tanaka, M.; Tanaka, S.; Tejedor, L. A.; Telezhinsky, I.; Temnikov, P.; Terada, Y.; Tescaro, D.; Teshima, M.; Testa, V.; Thoudam, S.; Tokanai, F.; Torres, D. F.; Torresi, E.; Tosti, G.; Townsley, C.; Travnicek, P.; Trichard, C.; Trifoglio, M.; Tsujimoto, S.; Vagelli, V.; Vallania, P.; Valore, L.; van Driel, W.; van Eldik, C.; Vandenbroucke, J.; Vassiliev, V.; Vecchi, M.; Vercellone, S.; Vergani, S.; Vigorito, C.; Vorobiov, S.; Vrastil, M.; Vázquez Acosta, M. L.; Wagner, S. J.; Wagner, R.; Wakely, S. P.; Walter, R.; Ward, J. E.; Watson, J. J.; Weinstein, A.; White, M.; White, R.; Wierzcholska, A.; Wilcox, P.; Williams, D. A.; Wischnewski, R.; Wojcik, P.; Yamamoto, T.; Yamamoto, H.; Yamazaki, R.; Yanagita, S.; Yang, L.; Yoshida, T.; Yoshida, M.; Yoshiike, S.; Yoshikoshi, T.; Zacharias, M.; Zampieri, L.; Zanin, R.; Zavrtanik, M.; Zavrtanik, D.; Zdziarski, A.; Zech, A.; Zechlin, H.; Zhdanov, V.; Ziegler, A.; Zorn, J.

2017-05-01

We perform simulations for future Cherenkov Telescope Array (CTA) observations of RX J1713.7-3946, a young supernova remnant (SNR) and one of the brightest sources ever discovered in very high energy (VHE) gamma rays. Special attention is paid to exploring possible spatial (anti)correlations of gamma rays with emission at other wavelengths, in particular X-rays and CO/H I emission. We present a series of simulated images of RX J1713.7-3946 for CTA based on a set of observationally motivated models for the gamma-ray emission. In these models, VHE gamma rays produced by high-energy electrons are assumed to trace the nonthermal X-ray emission observed by XMM-Newton, whereas those originating from relativistic protons delineate the local gas distributions. The local atomic and molecular gas distributions are deduced by the NANTEN team from CO and H I observations. Our primary goal is to show how one can distinguish the emission mechanism(s) of the gamma rays (I.e., hadronic versus leptonic, or a mixture of the two) through information provided by their spatial distribution, spectra, and time variation. This work is the first attempt to quantitatively evaluate the capabilities of CTA to achieve various proposed scientific goals by observing this important cosmic particle accelerator.

Investigating SWOT's capabilities to detect meso and submesoscale eddies in the western Mediterranean

NASA Astrophysics Data System (ADS)

Gomez-Navarro, Laura; Pascual, Ananda; Fablet, Ronan; Mason, Evan

2017-04-01

The primary oceanographic objective of the future Surface Water Ocean Topography (SWOT) altimetric satellite is to characterize the mesoscale and submesoscale ocean circulation. The aim of this study is to assess the capabilities of SWOT to resolve the meso and submesoscale in the western Mediterranean. With ROMS model data as inputs for the SWOT simulator, pseudo-SWOT data were generated. These data were compared with the original ROMS model data and ADT data from present day altimetric satellites to assess the temporal and spatial resolution of SWOT in the western Mediterranean. We then addressed the removal of the satellite's noise in the pseudo-SWOT data using a Laplacian diffusion. We investigated different parameters of the filter by looking at their impact on the spatial spectra and RMSEs calculated from the simulator outputs. To further assess the satellites capabilities, we derived absolute geostrophic velocities and relative vorticity. Our numerical experiments show that the noise patterns affect the spectral content of the pseudo-SWOT fields below 30 km. The Laplacian diffusion improves the recovery of the spectral signature of the altimetric field, especially down to 20 km. With the help of this filter, we manage to observe small scale oceanic features in pseudo-SWOT data, and in its derived variables.

Saturation spectroscopy of an optically opaque argon plasma

NASA Astrophysics Data System (ADS)

Eshel, Ben; Rice, Christopher A.; Perram, Glen P.

2018-02-01

A pure argon (Ar) plasma formed by a capacitively coupled radio-frequency discharge was analyzed using Doppler-free saturation spectroscopy. The expected line shape was a characteristic of sub-Doppler spectra in the presence of velocity-changing collisions, a narrow Lorentzian centered on a Doppler pedestal, but the observed line shapes contain a multi-peak structure, attributed to opacity of the medium. Laser absorption and inter-modulated fluorescence spectroscopy measurements were made to validate opacity as a driving factor of the observed line shapes. Spectral line shapes are further complicated by the spatial dependence of the pump laser, probe laser and of the absorbing medium, as well as the large absorbance of the transition under investigation. A numerical line shape was derived by accounting for the spatial variation of the pump and probe with a saturated line shape obtained from the rate equations for an equivalent two-level system. This simulated line shape shows good qualitative agreement with the trends observed in the data.

Status of GeoTASO Trace Gas Data Analysis for the KORUS-AQ Campaign

NASA Astrophysics Data System (ADS)

Janz, S. J.; Nowlan, C. R.; Lamsal, L. N.; Kowalewski, M. G.; Judd, L. M.; Wang, J.

2017-12-01

The Geostationary Trace gas and Aerosol Sensor Optimization (GeoTASO) instrument measures spectrally resolved backscattered solar radiation at high spatial resolution. The instrument completed 30 sorties on board the NASA LaRC UC-12 aircraft during the KORUS-AQ deployment in May-June of 2016. GeoTASO collects spatially resolved spectra with sufficient sensitivity to retrieve column amounts of the trace gas molecules NO2, SO2, H2CO, O3, and C2H2O2 as well as aerosol products. Typical product retrievals are done in 250 m2 bins with multiple overpasses of key ground sites, allowing for detailed spatio-temporal analysis. Flight patterns consisted of both contiguous overlapping grid patterns to simulate satellite observational strategies in support of future geostationary satellite algorithm development, and "race-track" sampling to perform calibration and validation with the in-situ DC-8 platform as well as ground based assets. We will summarize the status of the radiance data set as well as ongoing analysis from our co-Investigators.

Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

PubMed Central

Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.

2017-01-01

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087

Effects of finite hot-wire spatial resolution on turbulence statistics and velocity spectra in a round turbulent free jet

NASA Astrophysics Data System (ADS)

Sadeghi, Hamed; Lavoie, Philippe; Pollard, Andrew

2018-03-01

The effect of finite hot-wire spatial resolution on turbulence statistics and velocity spectra in a round turbulent free jet is investigated. To quantify spatial resolution effects, measurements were taken using a nano-scale thermal anemometry probe (NSTAP) and compared to results from conventional hot-wires with sensing lengths of l=0.5 and 1 mm. The NSTAP has a sensing length significantly smaller than the Kolmogorov length scale η for the present experimental conditions, whereas the sensing lengths for the conventional probes are larger than η. The spatial resolution is found to have a significant impact on the dissipation both on and off the jet centreline with the NSTAP results exceeding those obtained from the conventional probes. The resolution effects along the jet centreline are adequately predicted using a Wyngaard-type spectral technique (Wyngaard in J Sci Instr 1(2):1105-1108,1968), but additional attenuation on the measured turbulence quantities are observed off the centreline. The magnitude of this attenuation is a function of both the ratio of wire length to Kolmogorov length scale and the magnitude of the shear. The effect of spatial resolution is noted to have an impact on the power-law decay parameters for the turbulent kinetic energy that is computed. The effect of spatial filtering on the streamwise dissipation energy spectra is also considered. Empirical functions are proposed to estimate the effect of finite resolution, which take into account the mean shear.

3D nonlinear numerical simulation of the current-convective instability in detached diverter plasma

NASA Astrophysics Data System (ADS)

Stepanenko, Alexander; Krasheninnikov, Sergei

2017-10-01

One of the possible mechanisms responsible for strong radiation fluctuations observed in the recent experiments with detached plasmas at ASDEX Upgrade [Potzel et al., Nuclear Fusion, 2014] can be related to the onset of the current-convective instability (CCI) driven by strong asymmetry of detachment in the inner and outer tokamak divertors [Krasheninnikov and Smolyakov, PoP, 2016]. In this study we present the first results of 3D nonlinear numerical simulations of the CCI in divertor plasma for the conditions relevant to the AUG experiment. The general physical model used to simulate the CCI, qualitative estimates for the instability characteristic growth rate and transverse wavelengths derived for plasma, which is spatially inhomogeneous both across and along the magnetic field lines, are presented. The simulation results, demonstrating nonlinear dynamics of the CCI, provide the frequency spectra of turbulent divertor plasma fluctuations showing good agreement with the available experimental data. This material is based upon the work supported by the U.S. Department of Energy under Award No. DE-FG02-04ER54739 at UCSD and by the Russian Ministry of Education and Science Grant No. 14.Y26.31.0008 at MEPhI.

On The Spatial Homogeneity Of The Wave Spectra In Deep Water Employing ERS-2 SAR Precision Image

NASA Astrophysics Data System (ADS)

Violante-Carvalho, Nelson; Robinson, Ian; Gommenginger, Christine; Carvalho, Luiz Mariano; Goldstein, Brunno

2010-04-01

Using wave spectra extracted from image mode ERS-2 SAR, the spatial homogeneity of the wave field in deep water is investigated against directional buoy measurements. From the 100 x 100 km image, several small images of 6.4 x 6.4 km are selected and the wave spectra are computed. The locally disturbed wind velocity pat- tern, caused by the sheltering effect of large mountains near the coast, translates into the selected SAR image as regions of higher and lower wind speed. Assuming that a swell component is uniform over the whole image, SAR wave spectra retrieved from the sheltered and non-sheltered areas are intercompared. Any difference between them could be related to a possible interaction between wind sea and swell, since the wind sea part of the spectrum would be slightly different due to the different wind speeds. The results show that there is no significative variation, and apparently there is no clear difference in the swell spectra despite the different wind sea components.

Trajectory analysis of low-energy and hyperthermal ions scattered from Cu(110)

DOE Office of Scientific and Technical Information (OSTI.GOV)

McEachern, R.L.; Goodstein, D.M.; Cooper, B.H.

1989-05-15

Trajectories of Na{sup +} ions scattered from the Cu(110) surface in the <1 1bar 0> and <001> azimuths were studied for a range of incident energies from 56 eV to 4 keV. The goal is to explain the trends observed in the energy spectra and determine what types of trajectories contribute to these spectra. Using the computer program SAFARI, simulations were performed with trajectory analyses for 100-, 200-, and 400-eV scattering. We show results from the 100-eV simulations in both azimuths and compare them with the experimental data. The simulated energy spectra are in excellent agreement with the data. Ionmore » trajectories and impact parameter plots from the simulations are used to determine the relative importance of different types of ion-surface-atom collisions. The simulations have shown that the striking differences observed in comparing the <1 1bar 0> and <001> spectra are mostly due to ions which scatter from second-layer atoms. This system exhibits strong focusing onto the second-layer atoms by the first-layer rows, and the focusing is very sensitive to the spacing between the rows. At the lower beam energies, scattering from the second layer dominates the measured spectra.« less

Trajectory analysis of low-energy and hyperthermal ions scattered from Cu(110)

DOE Office of Scientific and Technical Information (OSTI.GOV)

McEachern, R. L.; Goodstein, D. M.; Cooper, B. H.

1989-05-15

We have investigated the trajectories of Na/sup +/ ions scattered from the Cu(110) surface in the <1/bar 1/0> and <001> azimuths for a range of incident energies from 56 eV to 4 keV. Our goal is to explain the trends observed in the energy spectra and determine what types of trajectories contribute to these spectra. Using the computer program SAFARI, we have performed simulations with trajectory analyses for 100-, 200-, and 400-eV scattering. We show results from the 100-eV simulations in both azimuths and compare them with the experimental data. The simulated energy spectra are in excellent agreement with themore » data. Ion trajectories and impact parameter plots from the simulations are used to determine the relative importance of different types of ion--surface-atom collisions. The simulations have shown that the striking differences observed in comparing the <1/bar 1/0> and <001> spectra are mostly due to ions which scatter from second-layer atoms. This system exhibits strong focusing onto the second-layer atoms by the first-layer rows, and the focusing is very sensitive to the spacing between the rows. At the lower beam energies, scattering from the second layer dominates the measured spectra.« less

Simulating the WFIRST coronagraph integral field spectrograph

NASA Astrophysics Data System (ADS)

Rizzo, Maxime J.; Groff, Tyler D.; Zimmermann, Neil T.; Gong, Qian; Mandell, Avi M.; Saxena, Prabal; McElwain, Michael W.; Roberge, Aki; Krist, John; Riggs, A. J. Eldorado; Cady, Eric J.; Mejia Prada, Camilo; Brandt, Timothy; Douglas, Ewan; Cahoy, Kerri

2017-09-01

A primary goal of direct imaging techniques is to spectrally characterize the atmospheres of planets around other stars at extremely high contrast levels. To achieve this goal, coronagraphic instruments have favored integral field spectrographs (IFS) as the science cameras to disperse the entire search area at once and obtain spectra at each location, since the planet position is not known a priori. These spectrographs are useful against confusion from speckles and background objects, and can also help in the speckle subtraction and wavefront control stages of the coronagraphic observation. We present a software package, the Coronagraph and Rapid Imaging Spectrograph in Python (crispy) to simulate the IFS of the WFIRST Coronagraph Instrument (CGI). The software propagates input science cubes using spatially and spectrally resolved coronagraphic focal plane cubes, transforms them into IFS detector maps and ultimately reconstructs the spatio-spectral input scene as a 3D datacube. Simulated IFS cubes can be used to test data extraction techniques, refine sensitivity analyses and carry out design trade studies of the flight CGI-IFS instrument. crispy is a publicly available Python package and can be adapted to other IFS designs.

Simulation of femtosecond two-dimensional electronic spectra of conical intersections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krčmář, Jindřich; Gelin, Maxim F.; Domcke, Wolfgang

2015-08-21

We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using the wave-function version of the equation-of-motion phase-matching approach. We show that 2D spectra at fixed values of the waiting time provide information on the structure of the vibronic eigenstates of the conical intersection, while the evolution of the spectra with the waiting time reveals predominantly ground-state wave-packet dynamics. The results show that 2D spectra of conical intersection systems differ significantly from those obtained for chromophores with well separated excited-state potential-energy surfaces. The spectral signatures which can be attributed to conical intersections are discussed.

Analytical functions to predict cosmic-ray neutron spectra in the atmosphere.

PubMed

Sato, Tatsuhiko; Niita, Koji

2006-09-01

Estimation of cosmic-ray neutron spectra in the atmosphere has been an essential issue in the evaluation of the aircrew doses and the soft-error rates of semiconductor devices. We therefore performed Monte Carlo simulations for estimating neutron spectra using the PHITS code in adopting the nuclear data library JENDL-High-Energy file. Excellent agreements were observed between the calculated and measured spectra for a wide altitude range even at the ground level. Based on a comprehensive analysis of the simulation results, we propose analytical functions that can predict the cosmic-ray neutron spectra for any location in the atmosphere at altitudes below 20 km, considering the influences of local geometries such as ground and aircraft on the spectra. The accuracy of the analytical functions was well verified by various experimental data.

Measurement And Calculation of High-Energy Neutron Spectra Behind Shielding at the CERF 120-GeV/C Hadron Beam Facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakao, N.; /SLAC; Taniguchi, S.

Neutron energy spectra were measured behind the lateral shield of the CERF (CERN-EU High Energy Reference Field) facility at CERN with a 120 GeV/c positive hadron beam (a mixture of mainly protons and pions) on a cylindrical copper target (7-cm diameter by 50-cm long). An NE213 organic liquid scintillator (12.7-cm diameter by 12.7-cm long) was located at various longitudinal positions behind shields of 80- and 160-cm thick concrete and 40-cm thick iron. The measurement locations cover an angular range with respect to the beam axis between 13 and 133{sup o}. Neutron energy spectra in the energy range between 32 MeVmore » and 380 MeV were obtained by unfolding the measured pulse height spectra with the detector response functions which have been verified in the neutron energy range up to 380 MeV in separate experiments. Since the source term and experimental geometry in this experiment are well characterized and simple and results are given in the form of energy spectra, these experimental results are very useful as benchmark data to check the accuracies of simulation codes and nuclear data. Monte Carlo simulations of the experimental set up were performed with the FLUKA, MARS and PHITS codes. Simulated spectra for the 80-cm thick concrete often agree within the experimental uncertainties. On the other hand, for the 160-cm thick concrete and iron shield differences are generally larger than the experimental uncertainties, yet within a factor of 2. Based on source term simulations, observed discrepancies among simulations of spectra outside the shield can be partially explained by differences in the high-energy hadron production in the copper target.« less

Variations in AmLi source spectra and their estimation utilizing the 5 Ring Multiplicity Counter

NASA Astrophysics Data System (ADS)

Weinmann-Smith, R.; Beddingfield, D. H.; Enqvist, A.; Swinhoe, M. T.

2017-06-01

Active-mode assay systems are widely used for the safeguards of uranium items to verify compliance with the Non-Proliferation Treaty. Systems such as the Active-Well Coincidence Counter (AWCC) and the Uranium Neutron Coincidence Collar (UNCL) use americium-lithium (AmLi) neutron sources to induce fissions which are measured to determine the sample mass. These systems have historically relied on calibrations derived from well-defined standards. Recently, restricted access to standards or more difficult measurements have resulted in a reliance on modeling and simulation for the calibration of systems, which introduces potential simulation biases. The AmLi source energy spectra commonly used in the safeguards community do not accurately represent measurement results and the spectrum uncertainty can represent a large contribution to the total modeling uncertainty in active-mode systems. The 5-Ring Multiplicity Counter (5RMC) has been used to measure 17 AmLi sources. The measurements showed a significant spectral variation between different sources. Utilization of a spectrum that is specific to an individual source or a series of sources will give improved results over historical general spectra when modeling AmLi sources. Candidate AmLi neutron spectra were calculated in MCNP and SOURCES4C for a range of physical AmLi characteristics. The measurement and simulation data were used to fit reliable and accurate AmLi spectra for use in the simulation of active-mode systems. Spectra were created for average Gammatron C, Gammatron N, and MRC series sources, and for individual sources. The systematic uncertainty introduced by physical aspects of the AmLi source were characterized through simulations. The accuracy of spectra from the literature was compared.

Optical pathology of human brain metastasis of lung cancer using combined resonance Raman and spatial frequency spectroscopies

NASA Astrophysics Data System (ADS)

Zhou, Yan; Liu, Cheng-hui; Pu, Yang; Cheng, Gangge; Zhou, Lixin; Chen, Jun; Zhu, Ke; Alfano, Robert R.

2016-03-01

Raman spectroscopy has become widely used for diagnostic purpose of breast, lung and brain cancers. This report introduced a new approach based on spatial frequency spectra analysis of the underlying tissue structure at different stages of brain tumor. Combined spatial frequency spectroscopy (SFS), Resonance Raman (RR) spectroscopic method is used to discriminate human brain metastasis of lung cancer from normal tissues for the first time. A total number of thirty-one label-free micrographic images of normal and metastatic brain cancer tissues obtained from a confocal micro- Raman spectroscopic system synchronously with examined RR spectra of the corresponding samples were collected from the identical site of tissue. The difference of the randomness of tissue structures between the micrograph images of metastatic brain tumor tissues and normal tissues can be recognized by analyzing spatial frequency. By fitting the distribution of the spatial frequency spectra of human brain tissues as a Gaussian function, the standard deviation, σ, can be obtained, which was used to generate a criterion to differentiate human brain cancerous tissues from the normal ones using Support Vector Machine (SVM) classifier. This SFS-SVM analysis on micrograph images presents good results with sensitivity (85%), specificity (75%) in comparison with gold standard reports of pathology and immunology. The dual-modal advantages of SFS combined with RR spectroscopy method may open a new way in the neuropathology applications.

Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guedj, C.; CEA, LETI, MINATEC Campus, F-38054 Grenoble; Hung, L.

2014-12-01

The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO{sub 2}) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO{sub 2}, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO{sub 2} may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectricmore » permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.« less

Interaction between confined phonons and photons in periodic silicon resonators

NASA Astrophysics Data System (ADS)

Iskandar, A.; Gwiazda, A.; Younes, J.; Kazan, M.; Bruyant, A.; Tabbal, M.; Lerondel, G.

2018-03-01

In this paper, we demonstrate that phonons and photons of different momenta can be confined and interact with each other within the same nanostructure. The interaction between confined phonons and confined photons in silicon resonator arrays is observed by means of Raman scattering. The Raman spectra from large arrays of dielectric silicon resonators exhibited Raman enhancement accompanied with a downshift and broadening. The analysis of the Raman intensity and line shape using finite-difference time-domain simulations and a spatial correlation model demonstrated an interaction between photons confined in the resonators and phonons confined in highly defective regions prompted by the structuring process. It was shown that the Raman enhancement is due to collective lattice resonance inducing field confinement in the resonators, while the spectra downshift and broadening are signatures of the relaxation of the phonon wave vector due to phonon confinement in defective regions located in the surface layer of the Si resonators. We found that as the resonators increase in height and their shape becomes cylindrical, the amplitude of their coherent oscillation increases and hence their ability to confine the incoming electric field increases.

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

PubMed

Presti, Davide; Pedone, Alfonso; Licari, Daniele; Barone, Vincenzo

2017-05-09

We present the implementation of the solid state (SoS)NMR module for the simulation of several 1D and 2D NMR spectra of all the elements in the periodic table in the virtual multifrequency spectrometer (VMS). This module is fully integrated with the graphical user interface of VMS (VMS-Draw) [Licari et al., J. Comput. Chem. 36, 2015, 321-334], a freeware tool which allows a user-friendly handling of structures and analyses of advanced spectroscopical properties of chemical compounds-from model systems to real-world applications. Besides the numerous modules already available in VMS for the study of electronic, optical, vibrational, vibronic, and EPR properties, here the simulation of NMR spectra is presented with a particular emphasis on those techniques usually employed to investigate solid state systems. The SoSNMR module benefits from its ability to work under both periodic and nonperiodic conditions, such that small molecules/molecular clusters can be treated, as well as extended three-dimensional systems enforcing (or not) translational periodicity. These features allow VMS to simulate spectra resulting from NMR calculations by some popular quantum chemistry codes, namely Gaussian09/16, Castep, and Quantum Espresso. The effectiveness of the SoSNMR module of VMS is examined throughout the manuscript, and applied to simulate 1D static, MAS, and VAS NMR spectra as well as 2D correlation (90°, MAS) and MQMAS spectra of active NMR nuclei embedded in different amorphous and crystalline systems of actual interest in chemistry and material science. Finally, the program is able to simulate the spectra of both the total ensemble of spin-active nuclei present in the system and of subensembles differentiated depending on the chemical environment of the first and second coordination sphere in a very general way applicable to any kind of systems.

Very high spatial resolution two-dimensional solar spectroscopy with video CCDs

NASA Technical Reports Server (NTRS)

Johanneson, A.; Bida, T.; Lites, B.; Scharmer, G. B.

1992-01-01

We have developed techniques for recording and reducing spectra of solar fine structure with complete coverage of two-dimensional areas at very high spatial resolution and with a minimum of seeing-induced distortions. These new techniques permit one, for the first time, to place the quantitative measures of atmospheric structure that are afforded only by detailed spectral measurements into their proper context. The techniques comprise the simultaneous acquisition of digital spectra and slit-jaw images at video rates as the solar scene sweeps rapidly by the spectrograph slit. During data processing the slit-jaw images are used to monitor rigid and differential image motion during the scan, allowing measured spectrum properties to be remapped spatially. The resulting quality of maps of measured properties from the spectra is close to that of the best filtergrams. We present the techniques and show maps from scans over pores and small sunspots obtained at a resolution approaching 1/3 arcsec in the spectral region of the magnetically sensitive Fe I lines at 630.15 and 630.25 nm. The maps shown are of continuum intensity and calibrated Doppler velocity. More extensive spectral inversion of these spectra to yield the strength of the magnetic field and other parameters is now underway, and the results of that analysis will be presented in a following paper.

Testing forward model against OCO-2 and TANSO-FTS/GOSAT observed spectra in near infrared range

NASA Astrophysics Data System (ADS)

Zadvornykh, Ilya V.; Gribanov, Konstantin G.

2015-11-01

An existing software package FIRE-ARMS (Fine InfraRed Explorer for Atmospheric Remote MeasurementS) was modified by embedding vector radiative transfer model VLIDORT. Thus the program tool includes both thermal (TIR) and near infrared (NIR) regions. We performed forward simulation of near infrared spectra on the top of the atmosphere for outgoing radiation accounting multiple scattering in cloudless atmosphere. Simulated spectra are compared with spectra measured by TANSO-FTS/GOSAT and OCO-2 in the condition of cloudless atmosphere over Western Siberia. NCEP/NCAR reanalysis data were used to complete model atmosphere.

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation

NASA Astrophysics Data System (ADS)

Liu, Yu-Hui; Wang, Shi-Ming; Wang, Chen-Wen; Zhu, Chaoyuan; Han, Ke-Li; Lin, Sheng-Hsien

2016-10-01

The excited-state orientation hydrogen-bonding dynamics, and vibronic spectra of isoquinoline (IQ) and its cationic form IQc in water have been investigated at the time-dependent density functional theory quantum chemistry level plus Franck-Condon simulation and interpretation. The excited-state orientation hydrogen bond strengthening has been found in IQ:H2O complex due to the charge redistribution upon excitation; this is interpreted by simulated 1:1 mixed absorption spectra of free IQ and IQ:H2O complex having best agreement with experimental results. Conversely, the orientation hydrogen bond in IQc:H2O complex would be strongly weakening in the S1 state and this is interpreted by simulated absorption spectra of free IQc having best agreement with experimental results. By performing Franck-Condon simulation, it reveals that several important vibrational normal modes with frequencies about 1250 cm-1 involving the wagging motion of the hydrogen atoms are very sensitive to the formation of the orientation hydrogen bond for the IQ/IQc:H2O complex and this is confirmed by damped Franck-Condon simulation with free IQ/IQc in water. However, the emission spectra of the IQ and IQc in water have been found differently. Upon the excitation, the simulated fluorescence of IQ in water is dominated by the IQ:H2O complex; thus hydrogen bond between IQ and H2O is much easier to form in the S1 state. While the weakened hydrogen bond in IQc:H2O complex is probably cleaved upon the laser pulse because the simulated emission spectrum of the free IQc is in better agreement with the experimental results.

Vibrationally high-resolved electronic spectra of MCl2 (M=C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl2(.).

PubMed

Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

2016-10-05

We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck-Condon approximation combined with the Duschinsky and Herzberg-Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M=C, Si, Ge, Sn, Pb) and studying the Herzberg-Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group. Copyright © 2016 Elsevier B.V. All rights reserved.

Spatial and temporal variability of clouds and precipitation over Germany: multiscale simulations across the "gray zone"

NASA Astrophysics Data System (ADS)

Barthlott, C.; Hoose, C.

2015-11-01

This paper assesses the resolution dependance of clouds and precipitation over Germany by numerical simulations with the COnsortium for Small-scale MOdeling (COSMO) model. Six intensive observation periods of the HOPE (HD(CP)2 Observational Prototype Experiment) measurement campaign conducted in spring 2013 and 1 summer day of the same year are simulated. By means of a series of grid-refinement resolution tests (horizontal grid spacing 2.8, 1 km, 500, and 250 m), the applicability of the COSMO model to represent real weather events in the gray zone, i.e., the scale ranging between the mesoscale limit (no turbulence resolved) and the large-eddy simulation limit (energy-containing turbulence resolved), is tested. To the authors' knowledge, this paper presents the first non-idealized COSMO simulations in the peer-reviewed literature at the 250-500 m scale. It is found that the kinetic energy spectra derived from model output show the expected -5/3 slope, as well as a dependency on model resolution, and that the effective resolution lies between 6 and 7 times the nominal resolution. Although the representation of a number of processes is enhanced with resolution (e.g., boundary-layer thermals, low-level convergence zones, gravity waves), their influence on the temporal evolution of precipitation is rather weak. However, rain intensities vary with resolution, leading to differences in the total rain amount of up to +48 %. Furthermore, the location of rain is similar for the springtime cases with moderate and strong synoptic forcing, whereas significant differences are obtained for the summertime case with air mass convection. Domain-averaged liquid water paths and cloud condensate profiles are used to analyze the temporal and spatial variability of the simulated clouds. Finally, probability density functions of convection-related parameters are analyzed to investigate their dependance on model resolution and their impact on cloud formation and subsequent precipitation.

Statistical Signal Processing for Remote Sensing of Targets: Proposal for Terrestrial Science Program

DTIC Science & Technology

2014-11-14

responses from any analyte under consideration. Figure 1 illustrates this behavior. Figure 1: LIBS spectra from OVA (ricin simulant) on...illustrates this behavior. Figure 1: LIBS spectra from OVA (ricin simulant) on several different substrates: steel, aluminum, and polycarbonate

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

PubMed

Nascimento, Daniel R; DePrince, A Eugene

2017-07-06

An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

High Resolution Temperature Measurement of Liquid Stainless Steel Using Hyperspectral Imaging

PubMed Central

Devesse, Wim; De Baere, Dieter; Guillaume, Patrick

2017-01-01

A contactless temperature measurement system is presented based on a hyperspectral line camera that captures the spectra in the visible and near infrared (VNIR) region of a large set of closely spaced points. The measured spectra are used in a nonlinear least squares optimization routine to calculate a one-dimensional temperature profile with high spatial resolution. Measurements of a liquid melt pool of AISI 316L stainless steel show that the system is able to determine the absolute temperatures with an accuracy of 10%. The measurements are made with a spatial resolution of 12 µm/pixel, justifying its use in applications where high temperature measurements with high spatial detail are desired, such as in the laser material processing and additive manufacturing fields. PMID:28067764

Data-driven signal-resolving approaches of infrared spectra to explore the macroscopic and microscopic spatial distribution of organic and inorganic compounds in plant.

PubMed

Chen, Jian-bo; Sun, Su-qin; Zhou, Qun

2015-07-01

The nondestructive and label-free infrared (IR) spectroscopy is a direct tool to characterize the spatial distribution of organic and inorganic compounds in plant. Since plant samples are usually complex mixtures, signal-resolving methods are necessary to find the spectral features of compounds of interest in the signal-overlapped IR spectra. In this research, two approaches using existing data-driven signal-resolving methods are proposed to interpret the IR spectra of plant samples. If the number of spectra is small, "tri-step identification" can enhance the spectral resolution to separate and identify the overlapped bands. First, the envelope bands of the original spectrum are interpreted according to the spectra-structure correlations. Then the spectrum is differentiated to resolve the underlying peaks in each envelope band. Finally, two-dimensional correlation spectroscopy is used to enhance the spectral resolution further. For a large number of spectra, "tri-step decomposition" can resolve the spectra by multivariate methods to obtain the structural and semi-quantitative information about the chemical components. Principal component analysis is used first to explore the existing signal types without any prior knowledge. Then the spectra are decomposed by self-modeling curve resolution methods to estimate the spectra and contents of significant chemical components. At last, targeted methods such as partial least squares target can explore the content profiles of specific components sensitively. As an example, the macroscopic and microscopic distribution of eugenol and calcium oxalate in the bud of clove is studied.

Analyses and assessments of span wise gust gradient data from NASA B-57B aircraft

NASA Technical Reports Server (NTRS)

Frost, Walter; Chang, Ho-Pen; Ringnes, Erik A.

1987-01-01

Analysis of turbulence measured across the airfoil of a Cambera B-57 aircraft is reported. The aircraft is instrumented with probes for measuring wind at both wing tips and at the nose. Statistical properties of the turbulence are reported. These consist of the standard deviations of turbulence measured by each individual probe, standard deviations and probability distribution of differences in turbulence measured between probes and auto- and two-point spatial correlations and spectra. Procedures associated with calculations of two-point spatial correlations and spectra utilizing data were addressed. Methods and correction procedures for assuring the accuracy of aircraft measured winds are also described. Results are found, in general, to agree with correlations existing in the literature. The velocity spatial differences fit a Gaussian/Bessel type probability distribution. The turbulence agrees with the von Karman turbulence correlation and with two-point spatial correlations developed from the von Karman correlation.

Cross spectra between pressure and temperature in a constant-area duct downstream of a hydrogen-fueled combustor

NASA Technical Reports Server (NTRS)

Miles, J. H.; Wasserbauer, C. A.; Krejsa, E. A.

1983-01-01

Pressure temperature cross spectra are necessary in predicting noise propagation in regions of velocity gradients downstream of combustors if the effect of convective entropy disturbances is included. Pressure temperature cross spectra and coherences were measured at spatially separated points in a combustion rig fueled with hydrogen. Temperature-temperature and pressure-pressure cross spectra and coherences between the spatially separated points as well as temperature and pressure autospectra were measured. These test results were compared with previous results obtained in the same combustion rig using Jet A fuel in order to investigate their dependence on the type of combustion process. The phase relationships are not consistent with a simple source model that assumes that pressure and temperature are in phase at a point in the combustor and at all other points downstream are related to one another by only a time delay due to convection of temperature disturbances. Thus these test results indicate that a more complex model of the source is required.

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources.

PubMed

Ghorbani, Mahdi; Mehrpouyan, Mohammad; Davenport, David; Ahmadi Moghaddas, Toktam

2016-06-01

The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems.

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources

PubMed Central

Ghorbani, Mahdi; Davenport, David

2016-01-01

Abstract Aim The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Background Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. Materials and methods MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Results Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Conclusions Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems. PMID:27247558

Neutron spectra from beam-target reactions in dense Z-pinches

NASA Astrophysics Data System (ADS)

Appelbe, B.; Chittenden, J.

2015-10-01

The energy spectrum of neutrons emitted by a range of deuterium and deuterium-tritium Z-pinch devices is investigated computationally using a hybrid kinetic-MHD model. 3D MHD simulations are used to model the implosion, stagnation, and break-up of dense plasma focus devices at currents of 70 kA, 500 kA, and 2 MA and also a 15 MA gas puff. Instabilities in the MHD simulations generate large electric and magnetic fields, which accelerate ions during the stagnation and break-up phases. A kinetic model is used to calculate the trajectories of these ions and the neutron spectra produced due to the interaction of these ions with the background plasma. It is found that these beam-target neutron spectra are sensitive to the electric and magnetic fields at stagnation resulting in significant differences in the spectra emitted by each device. Most notably, magnetization of the accelerated ions causes the beam-target spectra to be isotropic for the gas puff simulations. It is also shown that beam-target spectra can have a peak intensity located at a lower energy than the peak intensity of a thermonuclear spectrum. A number of other differences in the shapes of beam-target and thermonuclear spectra are also observed for each device. Finally, significant differences between the shapes of beam-target DD and DT neutron spectra, due to differences in the reaction cross-sections, are illustrated.

Deep learning approaches for detection and removal of ghosting artifacts in MR spectroscopy.

PubMed

Kyathanahally, Sreenath P; Döring, André; Kreis, Roland

2018-09-01

To make use of deep learning (DL) methods to detect and remove ghosting artifacts in clinical magnetic resonance spectra of human brain. Deep learning algorithms, including fully connected neural networks, deep-convolutional neural networks, and stacked what-where auto encoders, were implemented to detect and correct MR spectra containing spurious echo ghost signals. The DL methods were trained on a huge database of simulated spectra with and without ghosting artifacts that represent complex variations of ghost-ridden spectra, transformed to time-frequency spectrograms. The trained model was tested on simulated and in vivo spectra. The preliminary results for ghost detection are very promising, reaching almost 100% accuracy, and the DL ghost removal methods show potential in simulated and in vivo spectra, but need further refinement and quantitative testing. Ghosting artifacts in spectroscopy are problematic, as they superimpose with metabolites and lead to inaccurate quantification. Detection and removal of ghosting artifacts using traditional machine learning approaches with feature extraction/selection is difficult, as ghosts appear at different frequencies. Here, we show that DL methods perform extremely well for ghost detection if the spectra are treated as images in the form of time-frequency representations. Further optimization for in vivo spectra will hopefully confirm their "ghostbusting" capacity. Magn Reson Med 80:851-863, 2018. © 2018 International Society for Magnetic Resonance in Medicine. © 2018 International Society for Magnetic Resonance in Medicine.

Large Survey of Neutron Spectrum Moments Due to ICF Drive Asymmetry

NASA Astrophysics Data System (ADS)

Field, J. E.; Munro, D.; Spears, B.; Peterson, J. L.; Brandon, S.; Gaffney, J. A.; Hammer, J.; Langer, S.; Nora, R. C.; Springer, P.; ICF Workflow Collaboration Collaboration

2016-10-01

We have recently completed the largest HYDRA simulation survey to date ( 60 , 000 runs) of drive asymmetry on the new Trinity computer at LANL. The 2D simulations covered a large space of credible perturbations to the drive of ICF implosions on the NIF. Cumulants of the produced birth energy spectrum for DD and DT reaction neutrons were tallied using new methods. Comparison of the experimental spectra with our map of predicted spectra from simulation should provide a wealth of information about the burning plasma region. We report on our results, highlighting areas of agreement (and disagreement) with experimental spectra. We also identify features in the predicted spectra that might be amenable to measurement with improved diagnostics. Prepared by LLNL under Contract DE-AC52-07NA27344. IM release #: LLNL-PROC-697321.

MCNP modelling of scintillation-detector gamma-ray spectra from natural radionuclides.

PubMed

Hendriks, P H G M; Maucec, M; de Meijer, R J

2002-09-01

gamma-ray spectra of natural radionuclides are simulated for a BGO detector in a borehole geometry using the Monte Carlo code MCNP. All gamma-ray emissions of the decay of 40K and the series of 232Th and 238U are used to describe the source. A procedure is proposed which excludes the time-consuming electron tracking in less relevant areas of the geometry. The simulated gamma-ray spectra are benchmarked against laboratory data.

Spreadsheet-Based Program for Simulating Atomic Emission Spectra

ERIC Educational Resources Information Center

Flannigan, David J.

2014-01-01

A simple Excel spreadsheet-based program for simulating atomic emission spectra from the properties of neutral atoms (e.g., energies and statistical weights of the electronic states, electronic partition functions, transition probabilities, etc.) is described. The contents of the spreadsheet (i.e., input parameters, formulas for calculating…

Kinetic energy and scalar spectra in high Rayleigh number axially homogeneous buoyancy driven turbulence

NASA Astrophysics Data System (ADS)

Pawar, Shashikant S.; Arakeri, Jaywant H.

2016-06-01

Kinetic energy and scalar spectra from the measurements in high Rayleigh number axially homogeneous buoyancy driven turbulent flow are presented. Kinetic energy and concentration (scalar) spectra are obtained from the experiments wherein density difference is created using brine and fresh water and temperature spectra are obtained from the experiments in which heat is used. Scaling of the frequency spectra of lateral and longitudinal velocity near the tube axis is closer to the Kolmogorov-Obukhov scaling, while the scalar spectra show some evidence of dual scaling, Bolgiano-Obukhov scaling followed by Obukhov-Corrsin scaling. These scalings are also observed in the corresponding second order spatial structure functions of velocity and concentration fluctuations.

Characterizing high energy spectra of NIF ignition Hohlraums using a differentially filtered high energy multipinhole x-ray imager.

PubMed

Park, Hye-Sook; Dewald, E D; Glenzer, S; Kalantar, D H; Kilkenny, J D; MacGowan, B J; Maddox, B R; Milovich, J L; Prasad, R R; Remington, B A; Robey, H F; Thomas, C A

2010-10-01

Understanding hot electron distributions generated inside Hohlraums is important to the national ignition campaign for controlling implosion symmetry and sources of preheat. While direct imaging of hot electrons is difficult, their spatial distribution and spectrum can be deduced by detecting high energy x-rays generated as they interact with target materials. We used an array of 18 pinholes with four independent filter combinations to image entire Hohlraums with a magnification of 0.87× during the Hohlraum energetics campaign on NIF. Comparing our results with Hohlraum simulations indicates that the characteristic 10-40 keV hot electrons are mainly generated from backscattered laser-plasma interactions rather than from Hohlraum hydrodynamics.

Fabrication of Nonperiodic Metasurfaces by Microlens Projection Lithography.

PubMed

Gonidec, Mathieu; Hamedi, Mahiar M; Nemiroski, Alex; Rubio, Luis M; Torres, Cesar; Whitesides, George M

2016-07-13

This paper describes a strategy that uses template-directed self-assembly of micrometer-scale microspheres to fabricate arrays of microlenses for projection photolithography of periodic, quasiperiodic, and aperiodic infrared metasurfaces. This method of "template-encoded microlens projection lithography" (TEMPL) enables rapid prototyping of planar, multiscale patterns of similarly shaped structures with critical dimensions down to ∼400 nm. Each of these structures is defined by local projection lithography with a single microsphere acting as a lens. This paper explores the use of TEMPL for the fabrication of a broad range of two-dimensional lattices with varying types of nonperiodic spatial distribution. The matching optical spectra of the fabricated and simulated metasurfaces confirm that TEMPL can produce structures that conform to expected optical behavior.

Divertor electron temperature and impurity diffusion measurements with a spectrally resolved imaging radiometer.

PubMed

Clayton, D J; Jaworski, M A; Kumar, D; Stutman, D; Finkenthal, M; Tritz, K

2012-10-01

A divertor imaging radiometer (DIR) diagnostic is being studied to measure spatially and spectrally resolved radiated power P(rad)(λ) in the tokamak divertor. A dual transmission grating design, with extreme ultraviolet (~20-200 Å) and vacuum ultraviolet (~200-2000 Å) gratings placed side-by-side, can produce coarse spectral resolution over a broad wavelength range covering emission from impurities over a wide temperature range. The DIR can thus be used to evaluate the separate P(rad) contributions from different ion species and charge states. Additionally, synthetic spectra from divertor simulations can be fit to P(rad)(λ) measurements, providing a powerful code validation tool that can also be used to estimate electron divertor temperature and impurity transport.

IceAge: Chemical Evolution of Ices during Star Formation

NASA Astrophysics Data System (ADS)

McClure, Melissa; Bailey, J.; Beck, T.; Boogert, A.; Brown, W.; Caselli, P.; Chiar, J.; Egami, E.; Fraser, H.; Garrod, R.; Gordon, K.; Ioppolo, S.; Jimenez-Serra, I.; Jorgensen, J.; Kristensen, L.; Linnartz, H.; McCoustra, M.; Murillo, N.; Noble, J.; Oberg, K.; Palumbo, M.; Pendleton, Y.; Pontoppidan, K.; Van Dishoeck, E.; Viti, S.

2017-11-01

Icy grain mantles are the main reservoir for volatile elements in star-forming regions across the Universe, as well as the formation site of pre-biotic complex organic molecules (COMs) seen in our Solar System. We propose to trace the evolution of pristine and complex ice chemistry in a representative low-mass star-forming region through observations of a: pre-stellar core, Class 0 protostar, Class I protostar, and protoplanetary disk. Comparing high spectral resolution (R 1500-3000) and sensitivity (S/N 100-300) observations from 3 to 15 um to template spectra, we will map the spatial distribution of ices down to 20-50 AU in these targets to identify when, and at what visual extinction, the formation of each ice species begins. Such high-resolution spectra will allow us to search for new COMs, as well as distinguish between different ice morphologies,thermal histories, and mixing environments. The analysis of these data will result in science products beneficial to Cycle 2 proposers. A newly updated public laboratory ice database will provide feature identifications for all of the expected ices, while a chemical model fit to the observed ice abundances will be released publically as a grid, with varied metallicity and UV fields to simulate other environments. We will create improved algorithms to extract NIRCAM WFSS spectra in crowded fields with extended sources as well as optimize the defringing of MIRI LRS spectra in order to recover broad spectral features. We anticipate that these resources will be particularly useful for astrochemistry and spectroscopy of fainter, extended targets like star forming regions of the SMC/LMC or more distant galaxies.

Numerical simulation of terahertz generation and detection based on ultrafast photoconductive antennas

NASA Astrophysics Data System (ADS)

Chen, Long-chao; Fan, Wen-hui

2011-08-01

The numerical simulation of terahertz generation and detection in the interaction between femtosecond laser pulse and photoconductive material has been reported in this paper. The simulation model based on the Drude-Lorentz theory is used, and takes into account the phenomena that photo-generated electrons and holes are separated by the external bias field, which is screened by the space-charge field simultaneously. According to the numerical calculation, the terahertz time-domain waveforms and their Fourier-transformed spectra are presented under different conditions. The simulation results indicate that terahertz generation and detection properties of photoconductive antennas are largely influenced by three major factors, including photo-carriers' lifetime, laser pulse width and pump laser power. Finally, a simple model has been applied to simulate the detected terahertz pulses by photoconductive antennas with various photo-carriers' lifetimes, and the results show that the detected terahertz spectra are very different from the spectra radiated from the emitter.

DLTPulseGenerator: A library for the simulation of lifetime spectra based on detector-output pulses

NASA Astrophysics Data System (ADS)

Petschke, Danny; Staab, Torsten E. M.

2018-01-01

The quantitative analysis of lifetime spectra relevant in both life and materials sciences presents one of the ill-posed inverse problems and, hence, leads to most stringent requirements on the hardware specifications and the analysis algorithms. Here we present DLTPulseGenerator, a library written in native C++ 11, which provides a simulation of lifetime spectra according to the measurement setup. The simulation is based on pairs of non-TTL detector output-pulses. Those pulses require the Constant Fraction Principle (CFD) for the determination of the exact timing signal and, thus, the calculation of the time difference i.e. the lifetime. To verify the functionality, simulation results were compared to experimentally obtained data using Positron Annihilation Lifetime Spectroscopy (PALS) on pure tin.

Communication: Two-dimensional gas-phase coherent anti-Stokes Raman spectroscopy (2D-CARS): Simultaneous planar imaging and multiplex spectroscopy in a single laser shot

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bohlin, Alexis; Kliewer, Christopher J.

2013-01-01

Coherent anti-Stokes Raman spectroscopy (CARS) has been widely used as a powerful tool for chemical sensing, molecular dynamics measurements, and rovibrational spectroscopy since its development over 30 years ago, finding use in fields of study as diverse as combustion diagnostics, cell biology, plasma physics, and the standoff detection of explosives. The capability for acquiring resolved CARS spectra in multiple spatial dimensions within a single laser shot has been a long-standing goal for the study of dynamical processes, but has proven elusive because of both phase-matching and detection considerations. Here, by combining new phase matching and detection schemes with the highmore » efficiency of femtosecond excitation of Raman coherences, we introduce a technique for single-shot two-dimensional (2D) spatial measurements of gas phase CARS spectra. We demonstrate a spectrometer enabling both 2D plane imaging and spectroscopy simultaneously, and present the instantaneous measurement of 15, 000 spatially correlated rotational CARS spectra in N 2 and air over a 2D field of 40 mm 2.« less

Understanding cirrus ice crystal number variability for different heterogeneous ice nucleation spectra

DOE PAGES

Sullivan, Sylvia C.; Morales Betancourt, Ricardo; Barahona, Donifan; ...

2016-03-03

Along with minimizing parameter uncertainty, understanding the cause of temporal and spatial variability of the nucleated ice crystal number, N i, is key to improving the representation of cirrus clouds in climate models. To this end, sensitivities of N i to input variables like aerosol number and diameter provide valuable information about nucleation regime and efficiency for a given model formulation. Here we use the adjoint model of the adjoint of a cirrus formation parameterization (Barahona and Nenes, 2009b) to understand N i variability for various ice-nucleating particle (INP) spectra. Inputs are generated with the Community Atmosphere Model version 5, andmore » simulations are done with a theoretically derived spectrum, an empirical lab-based spectrum and two field-based empirical spectra that differ in the nucleation threshold for black carbon particles and in the active site density for dust. The magnitude and sign of N i sensitivity to insoluble aerosol number can be directly linked to nucleation regime and efficiency of various INP. The lab-based spectrum calculates much higher INP efficiencies than field-based ones, which reveals a disparity in aerosol surface properties. In conclusion, N i sensitivity to temperature tends to be low, due to the compensating effects of temperature on INP spectrum parameters; this low temperature sensitivity regime has been experimentally reported before but never deconstructed as done here.« less

Sensitivity of the Cherenkov Telescope Array to the Detection of Intergalactic Magnetic Fields

NASA Astrophysics Data System (ADS)

Meyer, Manuel; Conrad, Jan; Dickinson, Hugh

2016-08-01

Very high energy (VHE; energy E ≳ 100 GeV) γ-rays originating from extragalactic sources undergo pair production with low-energy photons of background radiation fields. These pairs can inverse-Compton-scatter background photons, initiating an electromagnetic cascade. The spatial and temporal structure of this secondary γ-ray signal is altered as the {e}+{e}- pairs are deflected in an intergalactic magnetic field (IGMF). We investigate how VHE observations with the future Cherenkov Telescope Array, with its high angular resolution and broad energy range, can potentially probe the IGMF. We identify promising sources and simulate γ-ray spectra over a wide range of values of the IGMF strength and coherence length using the publicly available ELMAG Monte Carlo code. Combining simulated observations in a joint likelihood approach, we find that current limits on the IGMF can be significantly improved. The projected sensitivity depends strongly on the time a source has been γ-ray active and on the emitted maximum γ-ray energy.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagayama, T.; Bailey, J. E.; Loisel, G. P.

Iron opacity calculations presently disagree with measurements at an electron temperature of ~180–195 eV and an electron density of (2–4)×10 22cm –3, conditions similar to those at the base of the solar convection zone. The measurements use x rays to volumetrically heat a thin iron sample that is tamped with low-Z materials. The opacity is inferred from spectrally resolved x-ray transmission measurements. Plasma self-emission, tamper attenuation, and temporal and spatial gradients can all potentially cause systematic errors in the measured opacity spectra. In this article we quantitatively evaluate these potential errors with numerical investigations. The analysis exploits computer simulations thatmore » were previously found to reproduce the experimentally measured plasma conditions. The simulations, combined with a spectral synthesis model, enable evaluations of individual and combined potential errors in order to estimate their potential effects on the opacity measurement. Lastly, the results show that the errors considered here do not account for the previously observed model-data discrepancies.« less

Imaging at an x-ray absorption edge using free electron laser pulses for interface dynamics in high energy density systems [Resonant phase contrast imaging for interface physics

DOE PAGES

Beckwith, M. A.; Jiang, S.; Schropp, A.; ...

2017-05-01

Tuning the energy of an x-ray probe to an absorption line or edge can provide material-specific measurements that are particularly useful for interfaces. Simulated hard x-ray images above the Fe K-edge are presented to examine ion diffusion across an interface between Fe 2O 3 and SiO 2 aerogel foam materials. The simulations demonstrate the feasibility of such a technique for measurements of density scale lengths near the interface with submicron spatial resolution. A proof-of-principle experiment is designed and performed at the Linac coherent light source facility. Preliminary data show the change of the interface after shock compression and heating withmore » simultaneous fluorescence spectra for temperature determination. Here, the results provide the first demonstration of using x-ray imaging at an absorption edge as a diagnostic to detect ultrafast phenomena for interface physics in high-energy-density systems.« less

Impact of clouds in the JWST and LUVOIR simulated transmission spectra of TRAPPIST-1 planets in the habitable zone

NASA Astrophysics Data System (ADS)

Fauchez, Thomas; Turbet, Martin; Mandell, Avi; Kopparapu, Ravi Kumar; Arney, Giada; Domagal-Goldman, Shawn

2018-06-01

M-dwarfs are the most common type of stars in our galaxy. Ultra-cool dwarfs (T < 2700 K) are a sub-stellar class of late M-dwarfs and represent nearly ~ 15% of astronomical objects in the stellar neighborhood of the Sun. Their smaller size than regular M-dwarfs allows easier detection of rocky exoplanets in close orbits, and this potential was recently realized by the discovery of the TRAPPIST-1 system. Located about 12 pc away, TRAPPIST-1 has seven known planets, and it is one of the most promising rocky-planet systems for follow-up observations due to the depths of the transit signals. Transit-timing variation (TTVs) measurements of the TRAPPIST-1 planets suggest terrestrial or volatile-rich composition. Also, it has been found that three planets (TRAPPIST-1 e, f and g) are in the Habitable Zone (HZ) where surface temperatures would allow surface water to exist. These planets will be prime targets for atmospheric characterization with JWST owing to their relative proximity to Earth and frequent planetary transits.Atmospheric properties are major components of planet habitability. However, the detectability of gaseous features on rocky planets in the HZ may be severely impacted by the presence of clouds and/or hazes in their atmosphere. We have already seen this phenomenon in the “flat” transit transmission spectra of larger exoplanets such as GJ 1214b, WASP-31b, WASP-12b and HATP-12b.In this work, we use the LMDG global climate model to simulate several possibilities of atmospheres for TRAPPIST-1 e, f and 1g: 1) Archean Earth, 2) modern Earth and 3) CO2-dominated atmospheres. We also calculate synthetic transit spectra using the GSFC Planetary Spectrum Generator (PSG), and determine the number of transits needed to observe key spectral features for both JWST and future telescopes (ARIEL, LUVOIR, HabEx). We will identify differences in the spectra of cloudy vs non-cloudy, and determine how much information on spatial variability in atmosphere characteristics can be extracted from time-resolved transit and eclipse mapping. A particular attention will be given to the impact of the atmospheric variability when adding transit spectra, and how this may affect atmospheric parameter retrievals.

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gygi, Francois; Galli, Giulia; Schwegler, Eric

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solarmore » energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems relevant to energy conversion devices.« less

Ultraviolet observations of clusters of Wolf-Rayet stars in the SBm3 galaxy NGC 4214 and Ultraviolet and optical observations of LINER's

NASA Technical Reports Server (NTRS)

Filippenko, Alexei V.

1992-01-01

The purpose of the grant was to obtain and analyze IUE (UV) and ground-based (optical) spectra of the central bar of NGC 4214, which contains several bright H II regions, in order to further explore the properties of the Wolf-Rayet stars in this galaxy. Several spatially distinct regions, with widely different equivalent widths of optical Wolf-Rayet lines, could be sampled by the large IUE entrance aperture. By using newly developed extraction techniques, the spectra of these H II regions could be isolated, and differences in their stellar populations would be systematically studied. Data were obtained with IUE in late February and early March, 1992. Some of the shifts were successful, but a few were not -- apparently the blind offset from the nearby star did not work equally well in all cases. Thus, the signal-to-noise ratio is somewhat lower than we had hoped. This necessitated a more careful extraction of the spectra of individual H II regions from the two-dimensional spectra. (A program that models the point spread function in the spatial direction was used to deblend the distinct H II regions.) The IUE data are currently being analyzed in conjunction with ground-based optical spectra. There appear to be obvious variations in the stellar population over angular scales of only a few arc seconds. The second part of the research performed under this grant was a continuation of a project that uses IUE (UV) and ground-based (optical) spectra to infer the physical conditions in Low-Ionization Nuclear Emission-Line Regions (LINER's). We have obtained spectra of a few key objects that cover a representative range in LINER continuum and emission-line properties. The overall goals are to (1) separate the emission into spatially distinct components, (2) establish whether the observed nuclear ultraviolet continua indicate sufficient photoionizing fluxes to account for the emission lines, (3) determine whether the nuclear emission can be explained by hot stars alone, (4) detect and measure the strengths of UV emission lines, and (5) search for systematic differences in the UV spectra of LINER's whose other properties differ in some respects.

Spectroscopic Observation of the Stardust Re-Entry in the Near UV with SLIT: Deduction of Surface Temperatures and Plasma Radiation

NASA Technical Reports Server (NTRS)

Winter, Michael W.; Trumble, Kerry A.

2010-01-01

Thermal radiation of the heat-shield and the emission of the post-shock layer around the Stardust capsule, during its re-entry, were detected by a NASA-led observation campaign aboard NASA's DC-8 airborne observatory involving teams from several nations. The German SLIT experiment used a conventional spectrometer, in a Czerny-Turner configuration (300 mm focal length and a 600 lines/mm grating), fed by fiber optics, to cover a wavelength range from 324 nm to 456 nm with a pixel resolution of 0.08 nm. The reentering spacecraft was tracked m uansuinaglly a camera with a view angle of 20 degrees, and light from the capsule was collected using a small mirror telescope with a view angle of only 0.45 degrees. Data were gathered with a measurement frequency of 5 Hz in a 30-second time interval around the point of maximum heating until the capsule left the field of view. The emission of CN (as a major ablation product), N2(+) and different atoms were monitored successfully during that time. Due to the nature of the experimental set up, spatial resolution of the radiation field was not possible. Therefore, all measured values represent an integration of radiation from the visible part of the glowing heat shield, and from the plasma in the post-shock region. Further, due to challenges in tracking not every spectrum gathered contained data. The measured spectra can be split up into two parts: (i) continuum spectra which represent a superposition of the heat shield radiation and the continuum radiation of potential dust particles in the plasma, and (ii) line spectra from the plasma in the shock layer. Planck temperatures (interpreted as the surface temperatures of the Stardust heat shield) were determined assuming either a constant surface temperature, or a temperature distribution deduced from numerical simulation. The constant surface temperatures are in good agreement with numerical simulations, but the peak values at the stagnation point are significantly lower than those in the numerical simulation if a temperature distribution over the surface is assumed. Emission bands of CN and N2(+) were tracked along the visible trajectory and compared to a spectral simulation with satisfying agreement. Values for the integrated radiation of the transitions of interest for these species were extracted from this comparison.

Remote sensing of ocean wave spectra by interferometric synthetic aperture radar

NASA Technical Reports Server (NTRS)

Marom, M.; Thornton, E. B.; Goldstein, R. M.; Shemer, L.

1990-01-01

Ocean surface waves can be clearly observed by SAR in the interferometric configuration (INSAR) due to the ability of INSAR to provide images of the local surface velocity field. It is shown here that INSAR can be used to obtain wavenumber spectra that are in agreement with power spectra measured in situ. This new method has considerable potential to provide instantaneous spatial information about the structure of ocean wave fields.

Analysis of spatial and temporal spectra of liquid film surface in annular gas-liquid flow

NASA Astrophysics Data System (ADS)

Alekseenko, Sergey; Cherdantsev, Andrey; Heinz, Oksana; Kharlamov, Sergey; Markovich, Dmitriy

2013-09-01

Wavy structure of liquid film in annular gas-liquid flow without liquid entrainment consists of fast long-living primary waves and slow short-living secondary waves. In present paper, results of spectral analysis of this wavy structure are presented. Application of high-speed LIF technique allowed us to perform such analysis in both spatial and temporal domains. Power spectra in both domains are characterized by one-humped shape with long exponential tail. Influence of gas velocity, liquid Reynolds number, liquid viscosity and pipe diameter on frequency of the waves is investigated. When gravity effect is much lesser than the shear stress, similarity of power spectra at different gas velocities is observed. Using combination of spectral analysis and identification of characteristic lines of primary waves, frequency of generation of secondary waves by primary waves is measured.

Spectra- and temperature-dependent dynamics of directly end-pumped holmium lasers

NASA Astrophysics Data System (ADS)

Ji, Encai; Shen, Yijie; Nie, Mingming; Fu, Xing; Liu, Qiang

2017-04-01

We develop a theoretical model with high accuracy for directly end-pumped Ho3+ laser system considering the influences of ground-state depletion, energy transfer up-conversion, temperature-dependent cross sections, and pump spectra shift. The heat generation in our model is precisely evaluated by calculating the transition rates of non-radiation relaxation processes among manifolds and in-band relaxation processes based on a detailed analysis of energy levels structure of holmium ions. A spatial dynamic thermal iteration method, just developed by our group, is applied to describe the coupled influences between spatial thermal effects and pump spectra. This model is verified to both adapt to the narrow-band good beam-quality pumped case and the broad-band bad beam-quality pumped case, which is in accordance with our previous reported experimental results.

Dosimetric Comparison in Breast Radiotherapy of 4 MV and 6 MV on Physical Chest Simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Donato da Silva, Sabrina; Passos Ribeiro Campos, Tarcisio; Batista Nogueira, Luciana

2015-07-01

According to the World Health Organization (2014) breast cancer is the main cause of death by cancer in women worldwide. The biggest challenge of radiotherapy in the treatment of cancer is to deposit the entire prescribed dose homogeneously in the breast, sparing the surrounding tissue. In this context, this paper aimed at evaluating and comparing internal dose distribution in the mammary gland based on experimental procedures submitted to two distinct energy spectra produced in breast cancer radiotherapy. The methodology consisted of reproducing opposite parallel fields used in the treatment of breast tumors in a chest phantom. This simulator with syntheticmore » breast, composed of equivalent tissue material (TE), was previously developed by the NRI Research Group (UFMG). The computer tomography (CT) scan of the simulator was obtained antecedently. The radiotherapy planning systems (TPS) in the chest phantom were performed in the ECLIPSE system from Varian Medical Systems and CAT 3D system from MEVIS. The irradiations were reproduced in the Varian linear accelerator, model SL- 20 Precise, 6 MV energy and Varian linear accelerator, 4 MV Clinac 6x SN11 model. Calibrations of the absorbed dose versus optical density from radiochromic films were generated in order to obtain experimental dosimetric distribution at the films positioned within the glandular and skin equivalent tissues of the chest phantom. The spatial dose distribution showed equivalence with the TPS on measurement data performed in the 6 MV spectrum. The average dose found in radiochromic films placed on the skin ranged from 49 to 79%, and from 39 to 49% in the mammary areola, for the prescribed dose. Dosimetric comparisons between the spectra of 4 and 6 MV, keeping the constant geometry of the fields applied in the same phantom, will be presented showing their equivalence in breast radiotherapy, as well as the variations will be discussed. To sum up, the dose distribution has reached the value expected in the breast dose of the 180 cGy in a wide range of the film in the glandular TE in both spectra. (authors)« less

Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

PubMed

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Simplified expressions that incorporate finite pulse effects into coherent two-dimensional optical spectra.

PubMed

Do, Thanh Nhut; Gelin, Maxim F; Tan, Howe-Siang

2017-10-14

We derive general expressions that incorporate finite pulse envelope effects into a coherent two-dimensional optical spectroscopy (2DOS) technique. These expressions are simpler and less computationally intensive than the conventional triple integral calculations needed to simulate 2DOS spectra. The simplified expressions involving multiplications of arbitrary pulse spectra with 2D spectral response function are shown to be exactly equal to the conventional triple integral calculations of 2DOS spectra if the 2D spectral response functions do not vary with population time. With minor modifications, they are also accurate for 2D spectral response functions with quantum beats and exponential decay during population time. These conditions cover a broad range of experimental 2DOS spectra. For certain analytically defined pulse spectra, we also derived expressions of 2D spectra for arbitrary population time dependent 2DOS spectral response functions. Having simpler and more efficient methods to calculate experimentally relevant 2DOS spectra with finite pulse effect considered will be important in the simulation and understanding of the complex systems routinely being studied by using 2DOS.

A Validation Study of the Compressible Rayleigh–Taylor Instability Comparing the Ares and Miranda Codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rehagen, Thomas J.; Greenough, Jeffrey A.; Olson, Britton J.

In this paper, the compressible Rayleigh–Taylor (RT) instability is studied by performing a suite of large eddy simulations (LES) using the Miranda and Ares codes. A grid convergence study is carried out for each of these computational methods, and the convergence properties of integral mixing diagnostics and late-time spectra are established. A comparison between the methods is made using the data from the highest resolution simulations in order to validate the Ares hydro scheme. We find that the integral mixing measures, which capture the global properties of the RT instability, show good agreement between the two codes at this resolution.more » The late-time turbulent kinetic energy and mass fraction spectra roughly follow a Kolmogorov spectrum, and drop off as k approaches the Nyquist wave number of each simulation. The spectra from the highest resolution Miranda simulation follow a Kolmogorov spectrum for longer than the corresponding spectra from the Ares simulation, and have a more abrupt drop off at high wave numbers. The growth rate is determined to be between around 0.03 and 0.05 at late times; however, it has not fully converged by the end of the simulation. Finally, we study the transition from direct numerical simulation (DNS) to LES. The highest resolution simulations become LES at around t/τ ≃ 1.5. Finally, to have a fully resolved DNS through the end of our simulations, the grid spacing must be 3.6 (3.1) times finer than our highest resolution mesh when using Miranda (Ares).« less

A Validation Study of the Compressible Rayleigh–Taylor Instability Comparing the Ares and Miranda Codes

DOE PAGES

Rehagen, Thomas J.; Greenough, Jeffrey A.; Olson, Britton J.

2017-04-20

In this paper, the compressible Rayleigh–Taylor (RT) instability is studied by performing a suite of large eddy simulations (LES) using the Miranda and Ares codes. A grid convergence study is carried out for each of these computational methods, and the convergence properties of integral mixing diagnostics and late-time spectra are established. A comparison between the methods is made using the data from the highest resolution simulations in order to validate the Ares hydro scheme. We find that the integral mixing measures, which capture the global properties of the RT instability, show good agreement between the two codes at this resolution.more » The late-time turbulent kinetic energy and mass fraction spectra roughly follow a Kolmogorov spectrum, and drop off as k approaches the Nyquist wave number of each simulation. The spectra from the highest resolution Miranda simulation follow a Kolmogorov spectrum for longer than the corresponding spectra from the Ares simulation, and have a more abrupt drop off at high wave numbers. The growth rate is determined to be between around 0.03 and 0.05 at late times; however, it has not fully converged by the end of the simulation. Finally, we study the transition from direct numerical simulation (DNS) to LES. The highest resolution simulations become LES at around t/τ ≃ 1.5. Finally, to have a fully resolved DNS through the end of our simulations, the grid spacing must be 3.6 (3.1) times finer than our highest resolution mesh when using Miranda (Ares).« less

Direct observation of turbulent magnetic fields in hot, dense laser produced plasmas

PubMed Central

Mondal, Sudipta; Narayanan, V.; Ding, Wen Jun; Lad, Amit D.; Hao, Biao; Ahmad, Saima; Wang, Wei Min; Sheng, Zheng Ming; Sengupta, Sudip; Kaw, Predhiman; Das, Amita; Kumar, G. Ravindra

2012-01-01

Turbulence in fluids is a ubiquitous, fascinating, and complex natural phenomenon that is not yet fully understood. Unraveling turbulence in high density, high temperature plasmas is an even bigger challenge because of the importance of electromagnetic forces and the typically violent environments. Fascinating and novel behavior of hot dense matter has so far been only indirectly inferred because of the enormous difficulties of making observations on such matter. Here, we present direct evidence of turbulence in giant magnetic fields created in an overdense, hot plasma by relativistic intensity (1018W/cm2) femtosecond laser pulses. We have obtained magneto-optic polarigrams at femtosecond time intervals, simultaneously with micrometer spatial resolution. The spatial profiles of the magnetic field show randomness and their k spectra exhibit a power law along with certain well defined peaks at scales shorter than skin depth. Detailed two-dimensional particle-in-cell simulations delineate the underlying interaction between forward currents of relativistic energy “hot” electrons created by the laser pulse and “cold” return currents of thermal electrons induced in the target. Our results are not only fundamentally interesting but should also arouse interest on the role of magnetic turbulence induced resistivity in the context of fast ignition of laser fusion, and the possibility of experimentally simulating such structures with respect to the sun and other stellar environments. PMID:22566660

Direct observation of turbulent magnetic fields in hot, dense laser produced plasmas.

PubMed

Mondal, Sudipta; Narayanan, V; Ding, Wen Jun; Lad, Amit D; Hao, Biao; Ahmad, Saima; Wang, Wei Min; Sheng, Zheng Ming; Sengupta, Sudip; Kaw, Predhiman; Das, Amita; Kumar, G Ravindra

2012-05-22

Turbulence in fluids is a ubiquitous, fascinating, and complex natural phenomenon that is not yet fully understood. Unraveling turbulence in high density, high temperature plasmas is an even bigger challenge because of the importance of electromagnetic forces and the typically violent environments. Fascinating and novel behavior of hot dense matter has so far been only indirectly inferred because of the enormous difficulties of making observations on such matter. Here, we present direct evidence of turbulence in giant magnetic fields created in an overdense, hot plasma by relativistic intensity (10(18) W/cm(2)) femtosecond laser pulses. We have obtained magneto-optic polarigrams at femtosecond time intervals, simultaneously with micrometer spatial resolution. The spatial profiles of the magnetic field show randomness and their k spectra exhibit a power law along with certain well defined peaks at scales shorter than skin depth. Detailed two-dimensional particle-in-cell simulations delineate the underlying interaction between forward currents of relativistic energy "hot" electrons created by the laser pulse and "cold" return currents of thermal electrons induced in the target. Our results are not only fundamentally interesting but should also arouse interest on the role of magnetic turbulence induced resistivity in the context of fast ignition of laser fusion, and the possibility of experimentally simulating such structures with respect to the sun and other stellar environments.

Prospects for Cherenkov Telescope Array Observations of the Young Supernova Remnant RX J1713.7−3946

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acero, F.; Aloisio, R.; Amato, E.

We perform simulations for future Cherenkov Telescope Array (CTA) observations of RX J1713.7−3946, a young supernova remnant (SNR) and one of the brightest sources ever discovered in very high energy (VHE) gamma rays. Special attention is paid to exploring possible spatial (anti)correlations of gamma rays with emission at other wavelengths, in particular X-rays and CO/H i emission. We present a series of simulated images of RX J1713.7−3946 for CTA based on a set of observationally motivated models for the gamma-ray emission. In these models, VHE gamma rays produced by high-energy electrons are assumed to trace the nonthermal X-ray emission observedmore » by XMM-Newton , whereas those originating from relativistic protons delineate the local gas distributions. The local atomic and molecular gas distributions are deduced by the NANTEN team from CO and H i observations. Our primary goal is to show how one can distinguish the emission mechanism(s) of the gamma rays (i.e., hadronic versus leptonic, or a mixture of the two) through information provided by their spatial distribution, spectra, and time variation. This work is the first attempt to quantitatively evaluate the capabilities of CTA to achieve various proposed scientific goals by observing this important cosmic particle accelerator.« less

Prospects for Cherenkov Telescope Array Observations of the Young Supernova Remnant RX J1713.7–3946

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acero, F.; Aloisio, R.; Amans, J.

Here, we perform simulations for future Cherenkov Telescope Array (CTA) observations of RX J1713.7–3946, a young supernova remnant (SNR) and one of the brightest sources ever discovered in very high energy (VHE) gamma rays. Special attention is paid to exploring possible spatial (anti)correlations of gamma rays with emission at other wavelengths, in particular X-rays and CO/H i emission. We present a series of simulated images of RX J1713.7–3946 for CTA based on a set of observationally motivated models for the gamma-ray emission. In these models, VHE gamma rays produced by high-energy electrons are assumed to trace the nonthermal X-ray emissionmore » observed by XMM-Newton, whereas those originating from relativistic protons delineate the local gas distributions. The local atomic and molecular gas distributions are deduced by the NANTEN team from CO and H i observations. Our primary goal is to show how one can distinguish the emission mechanism(s) of the gamma rays (i.e., hadronic versus leptonic, or a mixture of the two) through information provided by their spatial distribution, spectra, and time variation. This work is the first attempt to quantitatively evaluate the capabilities of CTA to achieve various proposed scientific goals by observing this important cosmic particle accelerator.« less

Prospects for Cherenkov Telescope Array Observations of the Young Supernova Remnant RX J1713.7–3946

DOE PAGES

Acero, F.; Aloisio, R.; Amans, J.; ...

2017-05-09

Here, we perform simulations for future Cherenkov Telescope Array (CTA) observations of RX J1713.7–3946, a young supernova remnant (SNR) and one of the brightest sources ever discovered in very high energy (VHE) gamma rays. Special attention is paid to exploring possible spatial (anti)correlations of gamma rays with emission at other wavelengths, in particular X-rays and CO/H i emission. We present a series of simulated images of RX J1713.7–3946 for CTA based on a set of observationally motivated models for the gamma-ray emission. In these models, VHE gamma rays produced by high-energy electrons are assumed to trace the nonthermal X-ray emissionmore » observed by XMM-Newton, whereas those originating from relativistic protons delineate the local gas distributions. The local atomic and molecular gas distributions are deduced by the NANTEN team from CO and H i observations. Our primary goal is to show how one can distinguish the emission mechanism(s) of the gamma rays (i.e., hadronic versus leptonic, or a mixture of the two) through information provided by their spatial distribution, spectra, and time variation. This work is the first attempt to quantitatively evaluate the capabilities of CTA to achieve various proposed scientific goals by observing this important cosmic particle accelerator.« less

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

PubMed

Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

2009-03-10

RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

Spectrum-to-Spectrum Searching Using a Proteome-wide Spectral Library*

PubMed Central

Yen, Chia-Yu; Houel, Stephane; Ahn, Natalie G.; Old, William M.

2011-01-01

The unambiguous assignment of tandem mass spectra (MS/MS) to peptide sequences remains a key unsolved problem in proteomics. Spectral library search strategies have emerged as a promising alternative for peptide identification, in which MS/MS spectra are directly compared against a reference library of confidently assigned spectra. Two problems relate to library size. First, reference spectral libraries are limited to rediscovery of previously identified peptides and are not applicable to new peptides, because of their incomplete coverage of the human proteome. Second, problems arise when searching a spectral library the size of the entire human proteome. We observed that traditional dot product scoring methods do not scale well with spectral library size, showing reduction in sensitivity when library size is increased. We show that this problem can be addressed by optimizing scoring metrics for spectrum-to-spectrum searches with large spectral libraries. MS/MS spectra for the 1.3 million predicted tryptic peptides in the human proteome are simulated using a kinetic fragmentation model (MassAnalyzer version2.1) to create a proteome-wide simulated spectral library. Searches of the simulated library increase MS/MS assignments by 24% compared with Mascot, when using probabilistic and rank based scoring methods. The proteome-wide coverage of the simulated library leads to 11% increase in unique peptide assignments, compared with parallel searches of a reference spectral library. Further improvement is attained when reference spectra and simulated spectra are combined into a hybrid spectral library, yielding 52% increased MS/MS assignments compared with Mascot searches. Our study demonstrates the advantages of using probabilistic and rank based scores to improve performance of spectrum-to-spectrum search strategies. PMID:21532008

Machine learning molecular dynamics for the simulation of infrared spectra.

PubMed

Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

2017-10-01

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

SIMULATION OF ENERGETIC PARTICLE TRANSPORT AND ACCELERATION AT SHOCK WAVES IN A FOCUSED TRANSPORT MODEL: IMPLICATIONS FOR MIXED SOLAR PARTICLE EVENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kartavykh, Y. Y.; Dröge, W.; Gedalin, M.

2016-03-20

We use numerical solutions of the focused transport equation obtained by an implicit stochastic differential equation scheme to study the evolution of the pitch-angle dependent distribution function of protons in the vicinity of shock waves. For a planar stationary parallel shock, the effects of anisotropic distribution functions, pitch-angle dependent spatial diffusion, and first-order Fermi acceleration at the shock are examined, including the timescales on which the energy spectrum approaches the predictions of diffusive shock acceleration theory. We then consider the case that a flare-accelerated population of ions is released close to the Sun simultaneously with a traveling interplanetary shock formore » which we assume a simplified geometry. We investigate the consequences of adiabatic focusing in the diverging magnetic field on the particle transport at the shock, and of the competing effects of acceleration at the shock and adiabatic energy losses in the expanding solar wind. We analyze the resulting intensities, anisotropies, and energy spectra as a function of time and find that our simulations can naturally reproduce the morphologies of so-called mixed particle events in which sometimes the prompt and sometimes the shock component is more prominent, by assuming parameter values which are typically observed for scattering mean free paths of ions in the inner heliosphere and energy spectra of the flare particles which are injected simultaneously with the release of the shock.« less

All optical detection of picosecond spin-wave dynamics in 2D annular antidot lattice

NASA Astrophysics Data System (ADS)

Porwal, Nikita; Mondal, Sucheta; Choudhury, Samiran; De, Anulekha; Sinha, Jaivardhan; Barman, Anjan; Datta, Prasanta Kumar

2018-02-01

Novel magnetic structures with precisely controlled dimensions and shapes at the nanoscale have potential applications in spin logic, spintronics and other spin-based communication devices. We report the fabrication of 2D bi-structure magnonic crystal in the form of embedded nanodots in a periodic Ni80Fe20 antidot lattice structure (annular antidot) by focused ion-beam lithography. The spin-wave spectra of the annular antidot sample, studied for the first time by a time-resolved magneto-optic Kerr effect microscopy show a remarkable variation with bias field, which is important for the above device applications. The optically induced spin-wave spectra show multiple modes in the frequency range 14.7 GHz-3.5 GHz due to collective interactions between the dots and antidots as well as the annular elements within the whole array. Numerical simulations qualitatively reproduce the experimental results, and simulated mode profiles reveal the spatial distribution of the spin-wave modes and internal magnetic fields responsible for these observations. It is observed that the internal field strength increases by about 200 Oe inside each dot embedded within the hole of annular antidot lattice as compared to pure antidot lattice and pure dot lattice. The stray field for the annular antidot lattice is found to be significant (0.8 kOe) as opposed to the negligible values of the same for the pure dot lattice and pure antidot lattice. Our findings open up new possibilities for development of novel artificial crystals.

[Study on the effect of solar spectra on the retrieval of atmospheric CO2 concentration using high resolution absorption spectra].

PubMed

Hu, Zhen-Hua; Huang, Teng; Wang, Ying-Ping; Ding, Lei; Zheng, Hai-Yang; Fang, Li

2011-06-01

Taking solar source as radiation in the near-infrared high-resolution absorption spectrum is widely used in remote sensing of atmospheric parameters. The present paper will take retrieval of the concentration of CO2 for example, and study the effect of solar spectra resolution. Retrieving concentrations of CO2 by using high resolution absorption spectra, a method which uses the program provided by AER to calculate the solar spectra at the top of atmosphere as radiation and combine with the HRATS (high resolution atmospheric transmission simulation) to simulate retrieving concentration of CO2. Numerical simulation shows that the accuracy of solar spectrum is important to retrieval, especially in the hyper-resolution spectral retrieavl, and the error of retrieval concentration has poor linear relation with the resolution of observation, but there is a tendency that the decrease in the resolution requires low resolution of solar spectrum. In order to retrieve the concentration of CO2 of atmosphere, the authors' should take full advantage of high-resolution solar spectrum at the top of atmosphere.

3D sensitivity encoded ellipsoidal MR spectroscopic imaging of gliomas at 3T☆

PubMed Central

Ozturk-Isik, Esin; Chen, Albert P.; Crane, Jason C.; Bian, Wei; Xu, Duan; Han, Eric T.; Chang, Susan M.; Vigneron, Daniel B.; Nelson, Sarah J.

2010-01-01

Purpose The goal of this study was to implement time efficient data acquisition and reconstruction methods for 3D magnetic resonance spectroscopic imaging (MRSI) of gliomas at a field strength of 3T using parallel imaging techniques. Methods The point spread functions, signal to noise ratio (SNR), spatial resolution, metabolite intensity distributions and Cho:NAA ratio of 3D ellipsoidal, 3D sensitivity encoding (SENSE) and 3D combined ellipsoidal and SENSE (e-SENSE) k-space sampling schemes were compared with conventional k-space data acquisition methods. Results The 3D SENSE and e-SENSE methods resulted in similar spectral patterns as the conventional MRSI methods. The Cho:NAA ratios were highly correlated (P<.05 for SENSE and P<.001 for e-SENSE) with the ellipsoidal method and all methods exhibited significantly different spectral patterns in tumor regions compared to normal appearing white matter. The geometry factors ranged between 1.2 and 1.3 for both the SENSE and e-SENSE spectra. When corrected for these factors and for differences in data acquisition times, the empirical SNRs were similar to values expected based upon theoretical grounds. The effective spatial resolution of the SENSE spectra was estimated to be same as the corresponding fully sampled k-space data, while the spectra acquired with ellipsoidal and e-SENSE k-space samplings were estimated to have a 2.36–2.47-fold loss in spatial resolution due to the differences in their point spread functions. Conclusion The 3D SENSE method retained the same spatial resolution as full k-space sampling but with a 4-fold reduction in scan time and an acquisition time of 9.28 min. The 3D e-SENSE method had a similar spatial resolution as the corresponding ellipsoidal sampling with a scan time of 4:36 min. Both parallel imaging methods provided clinically interpretable spectra with volumetric coverage and adequate SNR for evaluating Cho, Cr and NAA. PMID:19766422

Sand waves in environmental flows: Insights gained by coupling large-eddy simulation with morphodynamics

NASA Astrophysics Data System (ADS)

Sotiropoulos, Fotis; Khosronejad, Ali

2016-02-01

Sand waves arise in subaqueous and Aeolian environments as the result of the complex interaction between turbulent flows and mobile sand beds. They occur across a wide range of spatial scales, evolve at temporal scales much slower than the integral scale of the transporting turbulent flow, dominate river morphodynamics, undermine streambank stability and infrastructure during flooding, and sculpt terrestrial and extraterrestrial landscapes. In this paper, we present the vision for our work over the last ten years, which has sought to develop computational tools capable of simulating the coupled interactions of sand waves with turbulence across the broad range of relevant scales: from small-scale ripples in laboratory flumes to mega-dunes in large rivers. We review the computational advances that have enabled us to simulate the genesis and long-term evolution of arbitrarily large and complex sand dunes in turbulent flows using large-eddy simulation and summarize numerous novel physical insights derived from our simulations. Our findings explain the role of turbulent sweeps in the near-bed region as the primary mechanism for destabilizing the sand bed, show that the seeds of the emergent structure in dune fields lie in the heterogeneity of the turbulence and bed shear stress fluctuations over the initially flatbed, and elucidate how large dunes at equilibrium give rise to energetic coherent structures and modify the spectra of turbulence. We also discuss future challenges and our vision for advancing a data-driven simulation-based engineering science approach for site-specific simulations of river flooding.

Study of edge turbulence in dimensionally similar laboratory plasmas

NASA Astrophysics Data System (ADS)

Stroth, Ulrich

2003-10-01

In recent years, the numerical simulation of turbulence has made considerable progress. Predictions are made for large plasma volumes taking into account realistic magnetic geometries. Because of diagnostic limitations, in fusion plasmas the means of experimental testing of the models are rather limited. Toroidal low-temperature plasmas offer the possibility for detailed comparisons between experiment and simulation. Due to the reduced plasma parameters, the relevant quantities can be measured in the entire plasma. At the same time, the relevant non-dimensional parameters can be comparable to those in the edge of fusion plasmas. This presentation reports on results from the torsatron TJ-K [1,2] operated with a low-temperature plasma. The data are compared with simulations using the drift-Alfven-wave code DALF3 [3]. Langmuir probe arrays with 64 tips are used to measure the spatial structure of the turbulence. The same analyses techniques are applied to experimental and numerical data. The measured properties of spectra and probability density functions are reproduced by the code. Although the plasma in experiment and simulation does not exhibit critical pressure gradients, the radial transport fluctuations are strongly intermittent in both cases. Using Hydrogen, Helium and Argon as working gases, the scale parameter ρs could be varied by more than a factor of ten. As predicted by theory, the size of the turbulent eddies increases with ρ_s. The measured cross-phase between density and potential fluctuations are small, indicating the importance of the drift-wave dynamics for the turbulence in toroidal plasmas. The wave number spectra decay with an exponent of -3 as one would expect for the enstrophy cascade in 2D turbulence. [1] N. Krause et al., Rev. Sci. Instr. 73, 3474 (2002) [2] C. Lechte et al., New J. of Physics 4, 34 (2002) [3] B. Scott, Plasma Phys. Contr. Fusion 39, 1635 (1997)

Ground Motions Simulations and Site Effects in the Quito Basin (Ecuador)

NASA Astrophysics Data System (ADS)

Courboulex, F.; Castro-Cruz, D.; Laurendeau, A.; Bonilla, L. F.; Bertrand, E.; Mercerat, D.; Alvarado, A. P.

2017-12-01

The city of Quito (3M inhabitants), capital of Ecuador has been damaged several times in the past by large earthquakes. It is built on the hanging-wall of an active reverse fault, constituting a piggy-back basin. The deep structure of this basin and its seismic response remains badly known. We first use the recordings of 170 events on 18 accelerometers from the Quito permanent network and perform spectral ratio analysis. We find that the southern part of Quito shows strong site amplification at low frequency ( 0.35 Hz). Yet, high frequency ( 5 Hz) amplifications also exist, but exhibit a complex spatial variability. We then propose a new calibrated method based on empirical Green's functions (EGF) to simulate the ground motions due to a future earthquake in Quito. The idea is to use the results of a global database of source time functions (i.e., the SCARDEC database, Vallée and Douet, 2016; Courboulex et al., 2016) to define the average values and the variability of the stress-drop ratio parameter, which strongly affects the resulting simulations. We test the method on a Mw 7.8 event, similar in location and focal mechanism to the Pedernales earthquake that occurred on April 16th 2016 on the subduction zone. For this aim, we use the recordings of 6 aftershocks of magnitude 5.6 to 6.2 as EGF's. The predicted Fourier spectra, peak values and response spectra we obtain are in good agreement with real data from the 2016 event recorded on the Quito network. With the constraints we impose on stress-drop ratios, we expect that the simulated ground motions be representative of the variability of other Pedernales-type events that could occur in the future. Our results also well reproduce the low frequency site effects amplification in the south of the basin. This amplification could be particularly dangerous in the case of a mega subduction earthquake, like the one that struck Ecuador in 1906.

Coupling CP-MD simulations and X-ray absorption spectroscopy: exploring the structure of oxaliplatin in aqueous solution.

PubMed

Beret, Elizabeth C; Provost, Karine; Müller, Diane; Marcos, Enrique Sánchez

2009-09-10

A combined experimental-theoretical approach applying X-ray absorption spectroscopy and ab initio molecular dynamics (CP-MD) simulations is used to get insight into the structural determination of oxaliplatin, a third-generation anticancer drug of the cisplatin family, in aqueous solution. Experimental Pt L(III)-edge EXAFS and XANES spectra of oxaliplatin in water are compared with theoretical XAS spectra. The latter are obtained as statistically averaged spectra computed for a set of selected snapshots extracted from the MD trajectory of ethyldiamineoxalatoplatinum(II) (EDO-Pt) in liquid water. This compound is a simplified structure of oxaliplatin, where the outer part of the cyclohexane ring contained in the cyclohexanediamine ligand of oxaliplatin has been removed. We show that EDO-Pt is an appropriate model to simulate the spectroscopical properties of oxaliplatin given that the cyclohexane ring does not generate particular features in neither the EXAFS nor the XANES spectra. The computation of average EXAFS spectra using structures from the MD simulation in which atoms are selected according to different cutoff radii around the Pt center allows the assignment of spectral features to particular structural motifs, both in k and R-spaces. The outer oxygen atoms of the oxalate ligand (R(Pt-O(II)) = 3.97 +/- 0.03 A) are responsible for a well-defined hump at around 6.5 A(-1) in the k(2)-weighted EXAFS spectrum. The conventional EXAFS analysis data procedure is reexamined by its application to the simulated average EXAFS spectra. The structural parameters resulting from the fit may then be compared with those obtained from the simulation, providing an estimation of the methodological error associated with the global fitting procedure. A thorough discussion on the synergy between the experimental and theoretical XAS approaches is presented, and evidence for the detection of a slight hydration structure around the Pt complex is shown, leading to the suggestion of a new challenge to experimental XAS measurements.

A New NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA): Application to Angle-Resolved X-ray Photoelectron Spectroscopy of HfO2, ZrO2, HfSiO4, and ZrSiO4 Films on Silicon

NASA Astrophysics Data System (ADS)

Powell, C. J.; Smekal, W.; Werner, W. S. M.

2005-09-01

We describe a new NIST database for the Simulation of Electron Spectra for Surface Analysis (SESSA). This database provides data for the many parameters needed in quantitative Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). In addition, AES and XPS spectra can be simulated for layered samples. The simulated spectra, for layer compositions and thicknesses specified by the user, can be compared with measured spectra. The layer compositions and thicknesses can then be adjusted to find maximum consistency between simulated and measured spectra. In this way, AES and XPS can provide more detailed characterization of multilayer thin-film materials. We report on the use of SESSA for determining the thicknesses of HfO2, ZrO2, HfSiO4, and ZrSiO4 films on Si by angle-resolved XPS. Practical effective attenuation lengths (EALs) have been computed from SESSA as a function of film thickness and photoelectron emission angle (i.e., to simulate the effects of tilting the sample). These EALs have been compared with similar values obtained from the NIST Electron Effective-Attenuation-Length Database (SRD 82). Generally good agreement was found between corresponding EAL values, but there were differences for film thicknesses less than the inelastic mean free path of the photoelectrons in the overlayer film. These differences are due to a simplifying approximation in the algorithm used to compute EALs in SRD 82. SESSA, with realistic cross sections for elastic and inelastic scattering in the film and substrate materials, is believed to provide more accurate EALs than SRD 82 for thin-film thickness measurements, particularly in applications where the film and substrate have different electron-scattering properties.

A New NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA): Application to Angle-Resolved X-ray Photoelectron Spectroscopy of HfO2, ZrO2, HfSiO4, and ZrSiO4 Films on Silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Powell, C.J.; Smekal, W.; Werner, W.S.M.

2005-09-09

We describe a new NIST database for the Simulation of Electron Spectra for Surface Analysis (SESSA). This database provides data for the many parameters needed in quantitative Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). In addition, AES and XPS spectra can be simulated for layered samples. The simulated spectra, for layer compositions and thicknesses specified by the user, can be compared with measured spectra. The layer compositions and thicknesses can then be adjusted to find maximum consistency between simulated and measured spectra. In this way, AES and XPS can provide more detailed characterization of multilayer thin-film materials. Wemore » report on the use of SESSA for determining the thicknesses of HfO2, ZrO2, HfSiO4, and ZrSiO4 films on Si by angle-resolved XPS. Practical effective attenuation lengths (EALs) have been computed from SESSA as a function of film thickness and photoelectron emission angle (i.e., to simulate the effects of tilting the sample). These EALs have been compared with similar values obtained from the NIST Electron Effective-Attenuation-Length Database (SRD 82). Generally good agreement was found between corresponding EAL values, but there were differences for film thicknesses less than the inelastic mean free path of the photoelectrons in the overlayer film. These differences are due to a simplifying approximation in the algorithm used to compute EALs in SRD 82. SESSA, with realistic cross sections for elastic and inelastic scattering in the film and substrate materials, is believed to provide more accurate EALs than SRD 82 for thin-film thickness measurements, particularly in applications where the film and substrate have different electron-scattering properties.« less

Satellite image simulations for model-supervised, dynamic retrieval of crop type and land use intensity

NASA Astrophysics Data System (ADS)

Bach, H.; Klug, P.; Ruf, T.; Migdall, S.; Schlenz, F.; Hank, T.; Mauser, W.

2015-04-01

To support food security, information products about the actual cropping area per crop type, the current status of agricultural production and estimated yields, as well as the sustainability of the agricultural management are necessary. Based on this information, well-targeted land management decisions can be made. Remote sensing is in a unique position to contribute to this task as it is globally available and provides a plethora of information about current crop status. M4Land is a comprehensive system in which a crop growth model (PROMET) and a reflectance model (SLC) are coupled in order to provide these information products by analyzing multi-temporal satellite images. SLC uses modelled surface state parameters from PROMET, such as leaf area index or phenology of different crops to simulate spatially distributed surface reflectance spectra. This is the basis for generating artificial satellite images considering sensor specific configurations (spectral bands, solar and observation geometries). Ensembles of model runs are used to represent different crop types, fertilization status, soil colour and soil moisture. By multi-temporal comparisons of simulated and real satellite images, the land cover/crop type can be classified in a dynamically, model-supervised way and without in-situ training data. The method is demonstrated in an agricultural test-site in Bavaria. Its transferability is studied by analysing PROMET model results for the rest of Germany. Especially the simulated phenological development can be verified on this scale in order to understand whether PROMET is able to adequately simulate spatial, as well as temporal (intra- and inter-season) crop growth conditions, a prerequisite for the model-supervised approach. This sophisticated new technology allows monitoring of management decisions on the field-level using high resolution optical data (presently RapidEye and Landsat). The M4Land analysis system is designed to integrate multi-mission data and is well suited for the use of Sentinel-2's continuous and manifold data stream.

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, Gerardo; Bonito, Laura; Lampasi, Alessandro; Revellino, Paola; Guerriero, Luigi; Sappa, Giuseppe; Guadagno, Francesco Maria

2016-04-01

The SiSeRHMap (simulator for mapped seismic response using a hybrid model) is a computerized methodology capable of elaborating prediction maps of seismic response in terms of acceleration spectra. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code architecture composed of five interdependent modules. A GIS (geographic information system) cubic model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A meta-modelling process confers a hybrid nature to the methodology. In this process, the one-dimensional (1-D) linear equivalent analysis produces acceleration response spectra for a specified number of site profiles using one or more input motions. The shear wave velocity-thickness profiles, defined as trainers, are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Emul-spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated evolutionary algorithm (EA) and the Levenberg-Marquardt algorithm (LMA) as the final optimizer. In the final step, the GCM maps executor module produces a serial map set of a stratigraphic seismic response at different periods, grid solving the calibrated Emul-spectra model. In addition, the spectra topographic amplification is also computed by means of a 3-D validated numerical prediction model. This model is built to match the results of the numerical simulations related to isolate reliefs using GIS morphometric data. In this way, different sets of seismic response maps are developed on which maps of design acceleration response spectra are also defined by means of an enveloping technique.

Multiscale numerical simulations of magnetoconvection at low magnetic Prandtl and Rossby numbers.

NASA Astrophysics Data System (ADS)

Maffei, S.; Calkins, M. A.; Julien, K. A.; Marti, P.

2017-12-01

The dynamics of the Earth's outer core is characterized by low values of the Rossby (Ro), Ekman and magnetic Prandtl numbers. These values indicate the large spectra of temporal and spatial scales that need to be accounted for in realistic numerical simulations of the system. Current direct numerical simulation are not capable of reaching this extreme regime, suggesting that a new class of models is required to account for the rich dynamics expected in the natural system. Here we present results from a quasi-geostrophic, multiscale model based on the scale separation implied by the low Ro typical of rapidly rotating systems. We investigate a plane layer geometry where convection is driven by an imposed temperature gradient and the hydrodynamic equations are modified by a large scale magnetic field. Analytical investigation shows that at values of thermal and magnetic Prandtl numbers relevant for liquid metals, the energetic requirements for the onset of convection is not significantly altered even in the presence of strong magnetic fields. Results from strongly forced nonlinear numerical simulations show the presence of an inverse cascade, typical of 2-D turbulence, when no or weak magnetic field is applied. For higher values of the magnetic field the inverse cascade is quenched.

Disk-averaged synthetic spectra of Mars

NASA Technical Reports Server (NTRS)

Tinetti, Giovanna; Meadows, Victoria S.; Crisp, David; Fong, William; Velusamy, Thangasamy; Snively, Heather

2005-01-01

The principal goal of the NASA Terrestrial Planet Finder (TPF) and European Space Agency's Darwin mission concepts is to directly detect and characterize extrasolar terrestrial (Earthsized) planets. This first generation of instruments is expected to provide disk-averaged spectra with modest spectral resolution and signal-to-noise. Here we use a spatially and spectrally resolved model of a Mars-like planet to study the detectability of a planet's surface and atmospheric properties from disk-averaged spectra. We explore the detectability as a function of spectral resolution and wavelength range, for both the proposed visible coronograph (TPFC) and mid-infrared interferometer (TPF-I/Darwin) architectures. At the core of our model is a spectrum-resolving (line-by-line) atmospheric/surface radiative transfer model. This model uses observational data as input to generate a database of spatially resolved synthetic spectra for a range of illumination conditions and viewing geometries. The model was validated against spectra recorded by the Mars Global Surveyor-Thermal Emission Spectrometer and the Mariner 9-Infrared Interferometer Spectrometer. Results presented here include disk-averaged synthetic spectra, light curves, and the spectral variability at visible and mid-infrared wavelengths for Mars as a function of viewing angle, illumination, and season. We also considered the differences in the spectral appearance of an increasingly ice-covered Mars, as a function of spectral resolution, signal-to-noise and integration time for both TPF-C and TPFI/ Darwin.

Disk-averaged synthetic spectra of Mars.

PubMed

Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Fong, William; Velusamy, Thangasamy; Snively, Heather

2005-08-01

The principal goal of the NASA Terrestrial Planet Finder (TPF) and European Space Agency's Darwin mission concepts is to directly detect and characterize extrasolar terrestrial (Earthsized) planets. This first generation of instruments is expected to provide disk-averaged spectra with modest spectral resolution and signal-to-noise. Here we use a spatially and spectrally resolved model of a Mars-like planet to study the detectability of a planet's surface and atmospheric properties from disk-averaged spectra. We explore the detectability as a function of spectral resolution and wavelength range, for both the proposed visible coronograph (TPFC) and mid-infrared interferometer (TPF-I/Darwin) architectures. At the core of our model is a spectrum-resolving (line-by-line) atmospheric/surface radiative transfer model. This model uses observational data as input to generate a database of spatially resolved synthetic spectra for a range of illumination conditions and viewing geometries. The model was validated against spectra recorded by the Mars Global Surveyor-Thermal Emission Spectrometer and the Mariner 9-Infrared Interferometer Spectrometer. Results presented here include disk-averaged synthetic spectra, light curves, and the spectral variability at visible and mid-infrared wavelengths for Mars as a function of viewing angle, illumination, and season. We also considered the differences in the spectral appearance of an increasingly ice-covered Mars, as a function of spectral resolution, signal-to-noise and integration time for both TPF-C and TPFI/ Darwin.

A Monte Carlo study of primary electron production inside photoconductors for digital mammography and indications of material suitability

NASA Astrophysics Data System (ADS)

Sakellaris, T.; Spyrou, G.; Panayiotakis, G.; Tzanakos, G.

2010-08-01

Materials like a-Se, a-As2Se3, GaSe, GaAs, Ge, CdTe, CdZnTe, Cd0.8Zn0.2Te, ZnTe, PbO, TlBr, PbI2 and HgI2 are possible photoconductors for direct conversion digital mammography detectors. The physical characteristics of primary electrons, such as their number, energies, direction angles and spatial distributions, strongly affect the characteristics of the final signal and hence image quality. In previous work, a Monte Carlo model has been developed that simulates the generation of primary electrons inside these materials for x-ray spectra in the mammographic energy range. Using this model the energy, angular and spatial distributions of primary electrons have been studied. For the case of CdTe, CdZnTe, Cd0.8Zn0.2Te and ZnTe, an investigation was also made concerning the dependence of the primary electron production on the incident x-ray energy. In this paper, this investigation has been extended to include the rest of the photoconducting materials. The investigation is realized studying the number of primary electrons produced along with the escaping of photons (both incident and fluorescent) and the number of fluorescent photons emitted for 39 monoenergetic x-ray spectra with energies between 2 and 40 keV. The information obtained from the overall investigation of the primary signal in the various photoconductors gives some good indications of the suitability of PbI2 and HgI2.

Improvements in Virtual Sensors: Using Spatial Information to Estimate Remote Sensing Spectra

NASA Technical Reports Server (NTRS)

Oza, Nikunj C.; Srivastava, Ashok N.; Stroeve, Julienne

2005-01-01

Various instruments are used to create images of the Earth and other objects in the universe in a diverse set of wavelength bands with the aim of understanding natural phenomena. Sometimes these instruments are built in a phased approach, with additional measurement capabilities added in later phases. In other cases, technology may mature to the point that the instrument offers new measurement capabilities that were not planned in the original design of the instrument. In still other cases, high resolution spectral measurements may be too costly to perform on a large sample and therefore lower resolution spectral instruments are used to take the majority of measurements. Many applied science questions that are relevant to the earth science remote sensing community require analysis of enormous amounts of data that were generated by instruments with disparate measurement capabilities. In past work [1], we addressed this problem using Virtual Sensors: a method that uses models trained on spectrally rich (high spectral resolution) data to "fill in" unmeasured spectral channels in spectrally poor (low spectral resolution) data. We demonstrated this method by using models trained on the high spectral resolution Terra MODIS instrument to estimate what the equivalent of the MODIS 1.6 micron channel would be for the NOAA AVHRR2 instrument. The scientific motivation for the simulation of the 1.6 micron channel is to improve the ability of the AVHRR2 sensor to detect clouds over snow and ice. This work contains preliminary experiments demonstrating that the use of spatial information can improve our ability to estimate these spectra.

Investigation of experimental pole-figure errors by simulation of individual spectra

NASA Astrophysics Data System (ADS)

Lychagina, T. A.; Nikolaev, D. I.

2007-09-01

The errors in measuring the crystallographic texture described by pole figures are studied. A set of diffraction spectra for a sample of the MA2-1 alloy (Mg + 4.5% Al + 1% Zn) are measured, simulation of individual spectra on the basis of which the pole figures were obtained is performed, and their errors are determined. The conclusion about the possibility of determining the effect of errors of the diffraction peak half-width on the pole figure errors that was drawn in our previous studies is confirmed.

Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

PubMed

Krishnakumar, V; Prabavathi, N

2009-09-15

This work deals with the vibrational spectroscopy of p-hydroxyanisole (PHA) and p-nitroanisole (PNA) by means of quantum chemical calculations. The mid and far FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G* method and basis set combination and were scaled using various scale factors which yield a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulate infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra.

Assessment of Chlorophyll-a Algorithms Considering Different Trophic Statuses and Optimal Bands.

PubMed

Salem, Salem Ibrahim; Higa, Hiroto; Kim, Hyungjun; Kobayashi, Hiroshi; Oki, Kazuo; Oki, Taikan

2017-07-31

Numerous algorithms have been proposed to retrieve chlorophyll- a concentrations in Case 2 waters; however, the retrieval accuracy is far from satisfactory. In this research, seven algorithms are assessed with different band combinations of multispectral and hyperspectral bands using linear (LN), quadratic polynomial (QP) and power (PW) regression approaches, resulting in altogether 43 algorithmic combinations. These algorithms are evaluated by using simulated and measured datasets to understand the strengths and limitations of these algorithms. Two simulated datasets comprising 500,000 reflectance spectra each, both based on wide ranges of inherent optical properties (IOPs), are generated for the calibration and validation stages. Results reveal that the regression approach (i.e., LN, QP, and PW) has more influence on the simulated dataset than on the measured one. The algorithms that incorporated linear regression provide the highest retrieval accuracy for the simulated dataset. Results from simulated datasets reveal that the 3-band (3b) algorithm that incorporate 665-nm and 680-nm bands and band tuning selection approach outperformed other algorithms with root mean square error (RMSE) of 15.87 mg·m -3 , 16.25 mg·m -3 , and 19.05 mg·m -3 , respectively. The spatial distribution of the best performing algorithms, for various combinations of chlorophyll- a (Chla) and non-algal particles (NAP) concentrations, show that the 3b_tuning_QP and 3b_680_QP outperform other algorithms in terms of minimum RMSE frequency of 33.19% and 60.52%, respectively. However, the two algorithms failed to accurately retrieve Chla for many combinations of Chla and NAP, particularly for low Chla and NAP concentrations. In addition, the spatial distribution emphasizes that no single algorithm can provide outstanding accuracy for Chla retrieval and that multi-algorithms should be included to reduce the error. Comparing the results of the measured and simulated datasets reveal that the algorithms that incorporate the 665-nm band outperform other algorithms for measured dataset (RMSE = 36.84 mg·m -3 ), while algorithms that incorporate the band tuning approach provide the highest retrieval accuracy for the simulated dataset (RMSE = 25.05 mg·m -3 ).

Assessment of Chlorophyll-a Algorithms Considering Different Trophic Statuses and Optimal Bands

PubMed Central

Higa, Hiroto; Kobayashi, Hiroshi; Oki, Kazuo

2017-01-01

Numerous algorithms have been proposed to retrieve chlorophyll-a concentrations in Case 2 waters; however, the retrieval accuracy is far from satisfactory. In this research, seven algorithms are assessed with different band combinations of multispectral and hyperspectral bands using linear (LN), quadratic polynomial (QP) and power (PW) regression approaches, resulting in altogether 43 algorithmic combinations. These algorithms are evaluated by using simulated and measured datasets to understand the strengths and limitations of these algorithms. Two simulated datasets comprising 500,000 reflectance spectra each, both based on wide ranges of inherent optical properties (IOPs), are generated for the calibration and validation stages. Results reveal that the regression approach (i.e., LN, QP, and PW) has more influence on the simulated dataset than on the measured one. The algorithms that incorporated linear regression provide the highest retrieval accuracy for the simulated dataset. Results from simulated datasets reveal that the 3-band (3b) algorithm that incorporate 665-nm and 680-nm bands and band tuning selection approach outperformed other algorithms with root mean square error (RMSE) of 15.87 mg·m−3, 16.25 mg·m−3, and 19.05 mg·m−3, respectively. The spatial distribution of the best performing algorithms, for various combinations of chlorophyll-a (Chla) and non-algal particles (NAP) concentrations, show that the 3b_tuning_QP and 3b_680_QP outperform other algorithms in terms of minimum RMSE frequency of 33.19% and 60.52%, respectively. However, the two algorithms failed to accurately retrieve Chla for many combinations of Chla and NAP, particularly for low Chla and NAP concentrations. In addition, the spatial distribution emphasizes that no single algorithm can provide outstanding accuracy for Chla retrieval and that multi-algorithms should be included to reduce the error. Comparing the results of the measured and simulated datasets reveal that the algorithms that incorporate the 665-nm band outperform other algorithms for measured dataset (RMSE = 36.84 mg·m−3), while algorithms that incorporate the band tuning approach provide the highest retrieval accuracy for the simulated dataset (RMSE = 25.05 mg·m−3). PMID:28758984

Quantum-mechanical elaboration for the description of low- and high-order harmonics generated by extended gas media: prospects to the efficiency enhancement in spatially modulated media

NASA Astrophysics Data System (ADS)

Stremoukhov, Sergey Yu; Andreev, Anatoly V.

2018-03-01

A simple model fully matching the description of the low- and high-order harmonic generation in extended media interacting with multicolor laser fields is proposed. The extended atomic media is modeled by a 1D chain of atoms, the number of atoms and the distance between them depend on the pressure of the gas and the length of the gas cell. The response of the individual atoms is calculated accurately in the frame of the non-perturbative theory where the driving field for each atom is calculated with account of dispersion properties of any multicolor field component. In spite of the simplicity of the proposed model it provides the detailed description of behaviour of harmonic spectra under variation of the gas pressure and medium length, it also predicts a scaling law for harmonic generation (an invariant). To demonstrate the wide range of applications of the model we have simulated the results of recent experiments dealing with spatially modulated media and obtained good coincidence between the numerical results and the experimental ones.

X-ray imaging spectroscopic diagnostics on Nike

NASA Astrophysics Data System (ADS)

Aglitskiy, Y.; Karasik, M.; Serlin, V.; Weaver, J. L.; Oh, J.; Obenschain, S. P.; Ralchenko, Yu.

2017-10-01

Electron temperature and density diagnostics of the laser plasma produced within the focal spot of the NRL's Nike laser are being explored with the help of X-ray imaging spectroscopy. Spectra of He-like and H-like ions were taken by Nike focusing spectrometers in a range of lower (1.8 kev, Si XIV) and higher (6.7 kev, Fe XXV) x-ray energies. Data that were obtained with spatial resolution were translated into the temperature and density as functions of distance from the target. As an example electron density was determined from He-like satellites to Ly-alpha in Si XIV. The dielectronic satellites with intensity ratios that are sensitive to collisional transfer of population between different triplet groups of double-excited states 2l2l' in Si XIII were observed with high spatial and spectral resolution Lineouts taken at different axial distances from the planar Si target show changing spectral shapes due to the different electron densities as determined by supporting non-LTE simulations. These shapes are relatively insensitive to the plasma temperature which was measured using different spectral lines. This work was supported by the US DOE/NNSA.

Multiwavelength micromirrors in the cuticle of scarab beetle Chrysina gloriosa.

PubMed

Agez, Gonzague; Bayon, Chloé; Mitov, Michel

2017-01-15

Beetles from the genus Chrysina show vivid reflections from bright green to metallic silver-gold as a consequence of the cholesteric liquid crystal organization of chitin molecules. Particularly, the cuticle of Chrysina gloriosa exhibits green and silver stripes. By combining confocal microscopy and spectrophotometry, scanning electron microscopy and numerical simulations, the relationship between the reflectance and the structural parameters for both stripes at the micro- and nanoscales are established. Over the visible and near IR spectra, polygonal cells in tessellated green stripes behave as multiwavelength selective micro-mirrors and the silver stripes as specular broadband mirrors. Thermoregulation, conspecifics or intra-species communication, or camouflage against predators are discussed as possible functions. As a prerequisite to bio-inspired artificial replicas, the physical characteristics of the polygonal texture in Chrysina gloriosa cuticle are compared to their equivalents in synthetic cholesteric oligomers and their fundamental differences are ascertained. It is shown that the cuticle has concave cells whereas the artificial films have convex cells, contrary to expectation and assumption in the literature. The present results may provide inspiration for fabricating multiwavelength selective micromirrors or spatial wavelength-specific light modulators. Many insects own a tessellated carapace with bumps, pits or indentations. Little is known on the physical properties of these geometric variations and biological functions are unknown or still debated. We show that the polygonal cells in scarab beetle Chrysina gloriosa behave as multiwavelength selective micromirrors over the visible and infrared spectra, with a variety of spatial patterns. In the context of biomimetic materials, we demonstrate that the carapace has concave cells whereas the artificial films have convex cells, contrary to expectation in the literature. Thermoregulation, communication or camouflage are discussed as advanced functions. Results may provide inspiration for fabricating spatial wavelength-specific light modulators and optical packet switching in routing technologies. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Fine-resolution imaging of solar features using Phase-Diverse Speckle

NASA Technical Reports Server (NTRS)

Paxman, Richard G.

1995-01-01

Phase-diverse speckle (PDS) is a novel imaging technique intended to overcome the degrading effects of atmospheric turbulence on fine-resolution imaging. As its name suggests, PDS is a blend of phase-diversity and speckle-imaging concepts. PDS reconstructions on solar data were validated by simulation, by demonstrating internal consistency of PDS estimates, and by comparing PDS reconstructions with those produced from well accepted speckle-imaging processing. Several sources of error in data collected with the Swedish Vacuum Solar Telescope (SVST) were simulated: CCD noise, quantization error, image misalignment, and defocus error, as well as atmospheric turbulence model error. The simulations demonstrate that fine-resolution information can be reliably recovered out to at least 70% of the diffraction limit without significant introduction of image artifacts. Additional confidence in the SVST restoration is obtained by comparing its spatial power spectrum with previously-published power spectra derived from both space-based images and earth-based images corrected with traditional speckle-imaging techniques; the shape of the spectrum is found to match well the previous measurements. In addition, the imagery is found to be consistent with, but slightly sharper than, imagery reconstructed with accepted speckle-imaging techniques.

Inference of turbulence parameters from a ROMS simulation using the k-ε closure scheme

NASA Astrophysics Data System (ADS)

Thyng, Kristen M.; Riley, James J.; Thomson, Jim

2013-12-01

Comparisons between high resolution turbulence data from Admiralty Inlet, WA (USA), and a 65-meter horizontal grid resolution simulation using the hydrostatic ocean modelling code, Regional Ocean Modeling System (ROMS), show that the model's k-ε turbulence closure scheme performs reasonably well. Turbulent dissipation rates and Reynolds stresses agree within a factor of two, on average. Turbulent kinetic energy (TKE) also agrees within a factor of two, but only for motions within the observed inertial sub-range of frequencies (i.e., classic approximately isotropic turbulence). TKE spectra from the observations indicate that there is significant energy at lower frequencies than the inertial sub-range; these scales are not captured by the model closure scheme nor the model grid resolution. To account for scales not present in the model, the inertial sub-range is extrapolated to lower frequencies and then integrated to obtain an inferred, diagnostic total TKE, with improved agreement with the observed total TKE. The realistic behavior of the dissipation rate and Reynolds stress, combined with the adjusted total TKE, imply that ROMS simulations can be used to understand and predict spatial and temporal variations in turbulence. The results are suggested for application to siting tidal current turbines.

Numerical simulation of the compressible Orszag-Tang vortex. Interim report, June 1988-February 1989

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahlburg, R.B.; Picone, J.M.

Results of fully compressible, Fourier collocation, numerical simulations of the Orszag-Tang vortex system are presented. Initial conditions consist of a nonrandom, periodic field in which the magnetic and velocity fields contain X-points but differ in modal structure along one spatial direction. The velocity field is initially solenoidal, with the total initial pressure-field consisting of the superposition of the appropriate incompressible pressure distribution upon a flat pressure field corresponding to the initial, average flow Mach number of the flow. In the numerical simulations, this initial Mach number is varied from 0.2 to 0.6. These values correspond to average plasma beta valuesmore » ranging from 30.0 to 3.3, respectively. Compressible effects develop within one or two Alfven transit times, as manifested in the spectra of compressible quantities such as mass density and nonsolenoidal flow field. These effects include (1) retardation of growth of correlation between the magnetic field and the velocity field, (2) emergence of compressible small-scale structure such as massive jets, and (3) bifurcation of eddies in the compressible-flow field. Differences between the incompressible and compressible results tend to increase with increasing initial average Mach number.« less

Ion cyclotron instability at Io: Hybrid simulation results compared to in situ observations

NASA Astrophysics Data System (ADS)

Šebek, Ondřej; Trávníček, Pavel M.; Walker, Raymond J.; Hellinger, Petr

2016-08-01

We present analysis of global three-dimensional hybrid simulations of Io's interaction with Jovian magnetospheric plasma. We apply a single-species model with simplified neutral-plasma chemistry and downscale Io in order to resolve the ion kinetic scales. We consider charge exchange, electron impact ionization, and photoionization by using variable rates of these processes to investigate their impact. Our results are in a good qualitative agreement with the in situ magnetic field measurements for five Galileo flybys around Io. The hybrid model describes ion kinetics self-consistently. This allows us to assess the distribution of temperature anisotropies around Io and thereby determine the possible triggering mechanism for waves observed near Io. We compare simulated dynamic spectra of magnetic fluctuations with in situ observations made by Galileo. Our results are consistent with both the spatial distribution and local amplitude of magnetic fluctuations found in the observations. Cyclotron waves, triggered probably by the growth of ion cyclotron instability, are observed mainly downstream of Io and on the flanks in regions farther from Io where the ion pickup rate is relatively low. Growth of the ion cyclotron instability is governed mainly by the charge exchange rate.

Rotational cars application to simultaneous and multiple-point temperature and concentration determination in a turbulent flow

NASA Technical Reports Server (NTRS)

Snow, J. B.; Murphy, D. V.; Chang, R. K.

1984-01-01

Coherent Anti-stokes Raman Scattering (CARS) from the pure rotational Raman lines of N2 is employed to measure the instantaneous rotational temperature of N2 gas at room temperature and below with good spatial resolution. A broad-bandwidth dye laser is used to obtain the entire rotational spectrum from a signal laser pulse; the CARS signal is then dispersed by a spectrograph and recorded on an optical multichannel analyzer. A best-fit temperature is found in several seconds with the aid of a computer for each experimental spectrum by a least squares comparison with calculated spectra. The model used to calculate the theoretical spectra incorporates the temperature and pressure dependence of the pressure-broadened rotational Raman lines, includes the nonresonant background susceptibility, and assumes that the pump laser has a finite linewidth. Temperatures are fit to experimental spectra recorded over the temperature range of 135 to 296K, and over the pressure range of 0.13 to 15.3 atm. In addition to the spatially resolved single point work, we have used multipoint CARS to obtain information from many spatially resolved volume elements along a cylindrical line (0.1 x 0.1 x 2.0 mm). We also obtained qualitative information on the instantaneous species concentration and temperature at 20 spatially resolved volume elements (0.1 x 0.1 x 0.1 mm) along a line.

Liquid-crystal projection image depixelization by spatial phase scrambling

NASA Astrophysics Data System (ADS)

Yang, Xiangyang; Jutamulia, Suganda; Li, Nan

1996-08-01

A technique that removes the pixel structure by scrambling the relative phases among multiple spatial spectra is described. Because of the pixel structure of the liquid-crystal-display (LCD) panel, multiple spectra are generated at the Fourier-spectrum plane (usually at the back focal plane of the imaging lens). A transparent phase mask is placed at the Fourier-spectrum plane such that each spectral order is modulated by one of the subareas of the phase mask, and the phase delay resulting from each pair of subareas is longer than the coherent length of the light source, which is approximately 1 m for the wideband white light sources used in most of LCD s. Such a phase-scrambling technique eliminates the coherence between different spectral orders; therefore, the reconstructed images from the multiple spectra will superimpose incoherently, and the pixel structure will not be observed in the projection image.

A simple approach to spectrally resolved fluorescence and bright field microscopy over select regions of interest

NASA Astrophysics Data System (ADS)

Dahlberg, Peter D.; Boughter, Christopher T.; Faruk, Nabil F.; Hong, Lu; Koh, Young Hoon; Reyer, Matthew A.; Shaiber, Alon; Sherani, Aiman; Zhang, Jiacheng; Jureller, Justin E.; Hammond, Adam T.

2016-11-01

A standard wide field inverted microscope was converted to a spatially selective spectrally resolved microscope through the addition of a polarizing beam splitter, a pair of polarizers, an amplitude-mode liquid crystal-spatial light modulator, and a USB spectrometer. The instrument is capable of simultaneously imaging and acquiring spectra over user defined regions of interest. The microscope can also be operated in a bright-field mode to acquire absorption spectra of micron scale objects. The utility of the instrument is demonstrated on three different samples. First, the instrument is used to resolve three differently labeled fluorescent beads in vitro. Second, the instrument is used to recover time dependent bleaching dynamics that have distinct spectral changes in the cyanobacteria, Synechococcus leopoliensis UTEX 625. Lastly, the technique is used to acquire the absorption spectra of CH3NH3PbBr3 perovskites and measure differences between nanocrystal films and micron scale crystals.

A simple approach to spectrally resolved fluorescence and bright field microscopy over select regions of interest.

PubMed

Dahlberg, Peter D; Boughter, Christopher T; Faruk, Nabil F; Hong, Lu; Koh, Young Hoon; Reyer, Matthew A; Shaiber, Alon; Sherani, Aiman; Zhang, Jiacheng; Jureller, Justin E; Hammond, Adam T

2016-11-01

A standard wide field inverted microscope was converted to a spatially selective spectrally resolved microscope through the addition of a polarizing beam splitter, a pair of polarizers, an amplitude-mode liquid crystal-spatial light modulator, and a USB spectrometer. The instrument is capable of simultaneously imaging and acquiring spectra over user defined regions of interest. The microscope can also be operated in a bright-field mode to acquire absorption spectra of micron scale objects. The utility of the instrument is demonstrated on three different samples. First, the instrument is used to resolve three differently labeled fluorescent beads in vitro. Second, the instrument is used to recover time dependent bleaching dynamics that have distinct spectral changes in the cyanobacteria, Synechococcus leopoliensis UTEX 625. Lastly, the technique is used to acquire the absorption spectra of CH 3 NH 3 PbBr 3 perovskites and measure differences between nanocrystal films and micron scale crystals.

Hyperspectral optical imaging of two different species of lepidoptera

PubMed Central

2011-01-01

In this article, we report a hyperspectral optical imaging application for measurement of the reflectance spectra of photonic structures that produce structural colors with high spatial resolution. The measurement of the spectral reflectance function is exemplified in the butterfly wings of two different species of Lepidoptera: the blue iridescence reflected by the nymphalid Morpho didius and the green iridescence of the papilionid Papilio palinurus. Color coordinates from reflectance spectra were calculated taking into account human spectral sensitivity. For each butterfly wing, the observed color is described by a characteristic color map in the chromaticity diagram and spreads over a limited volume in the color space. The results suggest that variability in the reflectance spectra is correlated with different random arrangements in the spatial distribution of the scales that cover the wing membranes. Hyperspectral optical imaging opens new ways for the non-invasive study and classification of different forms of irregularity in structural colors. PMID:21711872

Spatially resolved spectroscopy analysis of the XMM-Newton large program on SN1006

NASA Astrophysics Data System (ADS)

Li, Jiang-Tao; Decourchelle, Anne; Miceli, Marco; Vink, Jacco; Bocchino, Fabrizio

2016-04-01

We perform analysis of the XMM-Newton large program on SN1006 based on our newly developed methods of spatially resolved spectroscopy analysis. We extract spectra from low and high resolution meshes. The former (3596 meshes) is used to roughly decompose the thermal and non-thermal components and characterize the spatial distributions of different parameters, such as temperature, abundances of different elements, ionization age, and electron density of the thermal component, as well as photon index and cutoff frequency of the non-thermal component. On the other hand, the low resolution meshes (583 meshes) focus on the interior region dominated by the thermal emission and have enough counts to well characterize the Si lines. We fit the spectra from the low resolution meshes with different models, in order to decompose the multiple plasma components at different thermal and ionization states and compare their spatial distributions. In this poster, we will present the initial results of this project.

Spatially resolved NMR spectra for the Swiss cheese model in heavy fermion PuCoGa5 superconductor

NASA Astrophysics Data System (ADS)

Das, Tanmoy; Zhu, Jian-Xin; Balatsky, A. V.; Graf, M. J.

2011-03-01

Spatially resolved NMR experiments, which probe the local electronic excitations, play a vital role for studying the pairing symmetry of unconventional superconductors. Here we calculate the spatial modulation of the NMR spin-lattice relaxation rate (1/T1) for the Swiss cheese model as a function of impurity concentration in PuCoGa5 superconductor. The local suppression of the superconducting order parameter due to impurities is related to the number of holes in the Swiss cheese model. Our results indicate that Friedel-like oscillations,as seen in the local-density of states near an impurity, are also present in the behavior of 1/T1 as one moves away from the impurity site. We demonstrate that the gap nodes, which are filled by disorder, can be probed by NMR through the local information encoded in the spectra. The advantage of spatially resolved NMR compared to STM measurements is that the former probe is not sensitive to surface states. Work is supported by US DOE.

Bond Length Dependence on Quantum States as Shown by Spectroscopy

ERIC Educational Resources Information Center

Lim, Kieran F.

2005-01-01

A discussion on how a spreadsheet simulation of linear-molecular spectra could be used to explore the dependence of rotational band spacing and contours on average bond lengths in the initial and final quantum states is presented. The simulation of hydrogen chloride IR, iodine UV-vis, and nitrogen UV-vis spectra clearly show whether the average…

SU-E-T-107: An Investigation Into Attenuation Effects On the Energy Spectrum for {sup 137}Cs Using Monte Carlo Techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taneja, S; Bartol, L; Culberson, W

2015-06-15

Purpose: The calibration of radiation protection instrumentation including ionization chambers, scintillators, and Geiger Mueller (GM) counters used as survey meters are often done using {sup 137}Cs irradiators. During calibration, irradiators use a combination of attenuators with various thicknesses to modulate the beam to a known air-kerma rate. The variations in energy spectra as a result of these attenuators are not accounted for and may play a role in the energy-dependent response of survey meters. This study uses an experimentally validated irradiator geometry modeled in the MCNP5 transport code to characterize the effects of attenuation on the energy spectrum. Methods: Amore » Hopewell Designs G-10 {sup 137}Cs irradiator with lead attenuators of thicknesses of 0.635, 1.22, 2.22, and 4.32 cm, was used in this study. The irradiator geometry was modeled in MCNP5 and validated by comparing measured and simulated percent depth dose (PDD) and cross-field profiles. Variations in MCNP5 simulated spectra with increasing amounts of attenuation were characterized using the relative intensity of the 662 keV peak and the average energy. Results: Simulated and measured PDDs and profiles agreed within the associated uncertainty. The relative intensity of the 662 keV peak for simulated spectra normalized to the intensity of the unattenuated spectra ranged from 0.16% to 100% based on attenuation thickness. The average energy for simulated spectra for attenuators ranged from 582 keV with no attenuation to 653 keV with 5.54 cm of attenuation. Statistical uncertainty for MCNP5 simulations ranged from 0.11% to 3.69%. Conclusion: This study successfully used MCNP5 to validate a {sup 137}Cs irradiator geometry and characterize variations in energy spectra between different amounts of attenuation. Variations in the average energy of up to 12% were determined through simulations, and future work will aim to determine the effects of these differences on survey meter response and calibration.« less

All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies.

PubMed

Prior, C; Danilāne, L; Oganesyan, V S

2018-05-16

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of electron paramagnetic resonance (EPR) spectra of spin labelled DNA. Models for two structurally different DNA spin probes with either the rigid or flexible position of the nitroxide group in the base pair, employed in experimental studies previously, have been developed. By the application of the combined MD-EPR simulation methodology we aimed at the following. Firstly, to provide a test bed against a sensitive spectroscopic technique for the recently developed improved version of the parmbsc1 force field for MD modelling of DNA. The predicted EPR spectra show good agreement with the experimental ones available from the literature, thus confirming the accuracy of the currently employed DNA force fields. Secondly, to provide a quantitative interpretation of the motional contributions into the dynamics of spin probes in both duplex and single-strand DNA fragments and to analyse their perturbing effects on the local DNA structure. Finally, a combination of MD and EPR allowed us to test the validity of the application of the Model-Free (M-F) approach coupled with the partial averaging of magnetic tensors to the simulation of EPR spectra of DNA systems by comparing the resultant EPR spectra with those simulated directly from MD trajectories. The advantage of the M-F based EPR simulation approach over the direct propagation techniques is that it requires motional and order parameters that can be calculated from shorter MD trajectories. The reported MD-EPR methodology is transferable to the prediction and interpretation of EPR spectra of higher order DNA structures with novel types of spin labels.

Latin hypercube sampling and geostatistical modeling of spatial uncertainty in a spatially explicit forest landscape model simulation

Treesearch

Chonggang Xu; Hong S. He; Yuanman Hu; Yu Chang; Xiuzhen Li; Rencang Bu

2005-01-01

Geostatistical stochastic simulation is always combined with Monte Carlo method to quantify the uncertainty in spatial model simulations. However, due to the relatively long running time of spatially explicit forest models as a result of their complexity, it is always infeasible to generate hundreds or thousands of Monte Carlo simulations. Thus, it is of great...

On the transverse-traceless projection in lattice simulations of gravitational wave production

NASA Astrophysics Data System (ADS)

Figueroa, Daniel G.; García-Bellido, Juan; Rajantie, Arttu

2011-11-01

It has recently been pointed out that the usual procedure employed in order to obtain the transverse-traceless (TT) part of metric perturbations in lattice simulations was inconsistent with the fact that those fields live in the lattice and not in the continuum. It was claimed that this could lead to a larger amplitude and a wrong shape for the gravitational wave (GW) spectra obtained in numerical simulations of (p)reheating. In order to address this issue, we have defined a consistent prescription in the lattice for extracting the TT part of the metric perturbations. We demonstrate explicitly that the GW spectra obtained with the old continuum-based TT projection only differ marginally in amplitude and shape with respect to the new lattice-based ones. We conclude that one can therefore trust the predictions appearing in the literature on the spectra of GW produced during (p)reheating and similar scenarios simulated on a lattice.

Mid-latitude ionospheric irregularity spectral density as determined by ground-based GPS receiver networks

DOE PAGES

Lay, Erin H.; Parker, Peter A.; Light, Max; ...

2018-05-22

In this paper, we present a new technique to experimentally measure the spatial spectrum of ionospheric disturbances in the spatial scale regime of 40 – 200 km. This technique produces a 2-dimensional (2-D) spectrum for each time snapshot over two dense GPS receiver networks (GEONET in Japan and PBO in the Western U.S.). Because this technique created the spectrum from an instantaneous time snapshot, no assumptions are needed about the speed of ionospheric irregularities. We examine spectra from three days: one with an intense geomagnetic storm, one with significant lightning activity, and one quiet day. Radial slices along the 2-Dmore » spectra provide 1-dimensional spectra that can be fit to a power law to quantify the steepness of the fall-off in the spatial scale sizes. Continuous data of this type in a stationary location allows monitoring the variability in the 2-D spectrum over the course of a day and comparing between days, as shown here, or even over a year or many years. We find that the spectra are highly variable over the course of a day and between the two selected regions of Japan and the Western U.S. When strong travelling ionospheric disturbances (TIDs) are present, the 2-D spectra provide information about the direction of propagation of the TIDs. We compare the TID propagation direction with horizontal wind directions from the Horizontal Wind Model. Finally, TID direction is correlated with the horizontal wind direction on all days, strongly indicating that the primary source of the TIDs measured by this technique is tropospheric.« less

Detectability of planetary characteristics in disk-averaged spectra. I: The Earth model.

PubMed

Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Fong, William; Fishbein, Evan; Turnbull, Margaret; Bibring, Jean-Pierre

2006-02-01

Over the next 2 decades, NASA and ESA are planning a series of space-based observatories to detect and characterize extrasolar planets. This first generation of observatories will not be able to spatially resolve the terrestrial planets detected. Instead, these planets will be characterized by disk-averaged spectroscopy. To assess the detectability of planetary characteristics in disk-averaged spectra, we have developed a spatially and spectrally resolved model of the Earth. This model uses atmospheric and surface properties from existing observations and modeling studies as input, and generates spatially resolved high-resolution synthetic spectra using the Spectral Mapping Atmospheric Radiative Transfer model. Synthetic spectra were generated for a variety of conditions, including cloud coverage, illumination fraction, and viewing angle geometry, over a wavelength range extending from the ultraviolet to the farinfrared. Here we describe the model and validate it against disk-averaged visible to infrared observations of the Earth taken by the Mars Global Surveyor Thermal Emission Spectrometer, the ESA Mars Express Omega instrument, and ground-based observations of earthshine reflected from the unilluminated portion of the Moon. The comparison between the data and model indicates that several atmospheric species can be identified in disk-averaged Earth spectra, and potentially detected depending on the wavelength range and resolving power of the instrument. At visible wavelengths (0.4-0.9 microm) O3, H2O, O2, and oxygen dimer [(O2)2] are clearly apparent. In the mid-infrared (5-20 microm) CO2, O3, and H2O are present. CH4, N2O, CO2, O3, and H2O are visible in the near-infrared (1-5 microm). A comprehensive three-dimensional model of the Earth is needed to produce a good fit with the observations.

Mid-latitude ionospheric irregularity spectral density as determined by ground-based GPS receiver networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lay, Erin H.; Parker, Peter A.; Light, Max

In this paper, we present a new technique to experimentally measure the spatial spectrum of ionospheric disturbances in the spatial scale regime of 40 – 200 km. This technique produces a 2-dimensional (2-D) spectrum for each time snapshot over two dense GPS receiver networks (GEONET in Japan and PBO in the Western U.S.). Because this technique created the spectrum from an instantaneous time snapshot, no assumptions are needed about the speed of ionospheric irregularities. We examine spectra from three days: one with an intense geomagnetic storm, one with significant lightning activity, and one quiet day. Radial slices along the 2-Dmore » spectra provide 1-dimensional spectra that can be fit to a power law to quantify the steepness of the fall-off in the spatial scale sizes. Continuous data of this type in a stationary location allows monitoring the variability in the 2-D spectrum over the course of a day and comparing between days, as shown here, or even over a year or many years. We find that the spectra are highly variable over the course of a day and between the two selected regions of Japan and the Western U.S. When strong travelling ionospheric disturbances (TIDs) are present, the 2-D spectra provide information about the direction of propagation of the TIDs. We compare the TID propagation direction with horizontal wind directions from the Horizontal Wind Model. Finally, TID direction is correlated with the horizontal wind direction on all days, strongly indicating that the primary source of the TIDs measured by this technique is tropospheric.« less

On the physics of waves in the solar atmosphere: Wave heating and wind acceleration

NASA Technical Reports Server (NTRS)

Musielak, Z. E.

1994-01-01

New calculations of the acoustic wave energy fluxes generated in the solar convective zone have been performed. The treatment of convective turbulence in the sun and solar-like stars, in particular, the precise nature of the turbulent power spectrum has been recognized as one of the most important issues in the wave generation problem. Several different functional forms for spatial and temporal spectra have been considered in the literature and differences between the energy fluxes obtained for different forms often exceed two orders of magnitude. The basic criterion for choosing the appropriate spectrum was the maximal efficiency of the wave generation. We have used a different approach based on physical and empirical arguments as well as on some results from numerical simulation of turbulent convection.

Transmission Raman Measurements Using a Spatial Heterodyne Raman Spectrometer (SHRS).

PubMed

Strange, K Alicia; Paul, Kelly C; Angel, S Michael

2017-02-01

A spatial heterodyne Raman spectrometer (SHRS) was used to measure transmission Raman spectra of highly scattering compounds. Transmission Raman spectral intensities of ibuprofen were only 2.4 times lower in intensity than backscatter Raman spectra. The throughput was about eight times higher than an f/1.8 dispersive spectrometer, and the width of the area viewed was found to be seven to nine times higher, using 50.8 mm and 250 mm focal length collection lenses. However, the signal-to-noise (S/N) ratio was two times lower for the SHRS than the f/1.8 dispersive spectrometer, apparently due to high levels of stray light.

Quantification of optical absorption coefficient from acoustic spectra in the optical diffusive regime using photoacoustic microscopy

NASA Astrophysics Data System (ADS)

Guo, Zijian; Favazza, Christopher; Wang, Lihong V.

2012-02-01

Photoacoustic (PA) tomography (PAT) can image optical absorption contrast with ultrasonic spatial resolution in the optical diffusive regime. Multi-wavelength PAT can noninvasively monitor hemoglobin oxygen saturation (sO2) with high sensitivity and fine spatial resolution. However, accurate quantification in PAT requires knowledge of the optical fluence distribution, acoustic wave attenuation, and detection system bandwidth. We propose a method to circumvent this requirement using acoustic spectra of PA signals acquired at two optical wavelengths. With the acoustic spectral method, the absorption coefficients of an oxygenated bovine blood phantom at 560 and 575 nm were quantified with errors of ><5%.

Spatial Frequency Multiplexing of Fiber-Optic Interferometric Refractive Index Sensors Based on Graded-Index Multimode Fibers

PubMed Central

Liu, Li; Gong, Yuan; Wu, Yu; Zhao, Tian; Wu, Hui-Juan; Rao, Yun-Jiang

2012-01-01

Fiber-optic interferometric sensors based on graded-index multimode fibers have very high refractive-index sensitivity, as we previously demonstrated. In this paper, spatial-frequency multiplexing of this type of fiber-optic refractive index sensors is investigated. It is estimated that multiplexing of more than 10 such sensors is possible. In the multiplexing scheme, one of the sensors is used to investigate the refractive index and temperature responses. The fast Fourier transform (FFT) of the combined reflective spectra is analyzed. The intensity of the FFT spectra is linearly related with the refractive index and is not sensitive to the temperature.

Effect of different thickness of material filter on Tc-99m spectra and performance parameters of gamma camera

NASA Astrophysics Data System (ADS)

Nazifah, A.; Norhanna, S.; Shah, S. I.; Zakaria, A.

2014-11-01

This study aimed to investigate the effects of material filter technique on Tc-99m spectra and performance parameters of Philip ADAC forte dual head gamma camera. Thickness of material filter was selected on the basis of percentage attenuation of various gamma ray energies by different thicknesses of zinc material. A cylindrical source tank of NEMA single photon emission computed tomography (SPECT) Triple Line Source Phantom filled with water and Tc-99m radionuclide injected was used for spectra, uniformity and sensitivity measurements. Vinyl plastic tube was used as a line source for spatial resolution. Images for uniformity were reconstructed by filtered back projection method. Butterworth filter of order 5 and cut off frequency 0.35 cycles/cm was selected. Chang's attenuation correction method was applied by selecting 0.13/cm linear attenuation coefficient. Count rate was decreased with material filter from the compton region of Tc-99m energy spectrum, also from the photopeak region. Spatial resolution was improved. However, uniformity of tomographic image was equivocal, and system volume sensitivity was reduced by material filter. Material filter improved system's spatial resolution. Therefore, the technique may be used for phantom studies to improve the image quality.

Spatially resolved rest-UV spectroscopy of a prototypical quasar driven superwind at low-z

NASA Astrophysics Data System (ADS)

Johnson, Sean

2017-08-01

Powerful galaxy-wide winds launched by quasars are thought to be a common evolutionary phase of massive galaxies, but observations of this phenomena are scarce. We have conducted a multi-wavelength observational campaign for J1356+1026, a poster-child obscured quasar driving a superwind at z=0.123. J1356+1026 is driving a nuclear molecular outflow and an extended ionized outflow observed as an [OIII] emitting bubble at 10 kpc that is spatially coincident with soft X-ray emission. Quasar-driven winds carry material at a wide range of densities and temperatures making it difficult to measure their energetics and the dominant phases are unknown. Here we propose spatially resolved rest-UV spectroscopy by acquiring circum-nuclear absorption spectra of J1356+1026 and emission spectra of its off-nucleus bubble using COS+G140L. The circum-nuclear spectrum will provide measurements of the outflow velocity through blueshifted absorption while the off-nuclear spectrum of the bubble will measure the ionization state and mechanisms of the outflow through powerful UV diagnostic lines. Together, these spectra will enable a more complete mass, energy and momentum accounting of a spatially resolved quasar driven superwind for the first time. Furthermore, detection of shocked gas through OVI emission will enable us to infer properties of the enigmatic volume-filling, low density component of the wind. To our knowledge, this will be the first spatially resolved rest UV spectroscopy of a quasar wind and the proposed observations will serve as a pilot to guide future HST proposals.

Multi-scale roughness spectra of Mount St. Helens debris flows

NASA Technical Reports Server (NTRS)

Austin, Richard T.; England, Anthony W.

1993-01-01

A roughness spectrum allows surface structure to be interpreted as a sum of sinusoidal components with differing wavelengths. Knowledge of the roughness spectrum gives insight into the mechanisms responsible for electromagnetic scattering at a given wavelength. Measured spectra from 10-year-old primary debris flow surfaces at Mount St. Helens conform to a power-law spectral model, suggesting that these surfaces are scaling over the measured range of spatial frequencies. Measured spectra from water-deposited surfaces deviate from this model.

Plasmon Mapping in Metallic Nanostructures and its Application to Single Molecule Surface Enhanced Raman Scattering: Imaging Electromagnetic Hot-Spots and Analyte Location

DOE Office of Scientific and Technical Information (OSTI.GOV)

Camden, Jon P.

2013-07-12

A major component of this proposal is to elucidate the connection between optical and electron excitation of plasmon modes in metallic nanostructures. These accomplishments are reported: developed a routine protocol for obtaining spatially resolved, low energy EELS spectra, and resonance Rayleigh scattering spectra from the same nanostructures; correlated optical scattering spectra and plasmon maps obtained using STEM/EELS; and imaged electromagnetic hot spots responsible for single-molecule surface-enhanced Raman scattering (SMSERS).

Spatial and temporal skin blood volume and saturation estimation using a multispectral snapshot imaging camera

NASA Astrophysics Data System (ADS)

Ewerlöf, Maria; Larsson, Marcus; Salerud, E. Göran

2017-02-01

Hyperspectral imaging (HSI) can estimate the spatial distribution of skin blood oxygenation, using visible to near-infrared light. HSI oximeters often use a liquid-crystal tunable filter, an acousto-optic tunable filter or mechanically adjustable filter wheels, which has too long response/switching times to monitor tissue hemodynamics. This work aims to evaluate a multispectral snapshot imaging system to estimate skin blood volume and oxygen saturation with high temporal and spatial resolution. We use a snapshot imager, the xiSpec camera (MQ022HG-IM-SM4X4-VIS, XIMEA), having 16 wavelength-specific Fabry-Perot filters overlaid on the custom CMOS-chip. The spectral distribution of the bands is however substantially overlapping, which needs to be taken into account for an accurate analysis. An inverse Monte Carlo analysis is performed using a two-layered skin tissue model, defined by epidermal thickness, haemoglobin concentration and oxygen saturation, melanin concentration and spectrally dependent reduced-scattering coefficient, all parameters relevant for human skin. The analysis takes into account the spectral detector response of the xiSpec camera. At each spatial location in the field-of-view, we compare the simulated output to the detected diffusively backscattered spectra to find the best fit. The imager is evaluated for spatial and temporal variations during arterial and venous occlusion protocols applied to the forearm. Estimated blood volume changes and oxygenation maps at 512x272 pixels show values that are comparable to reference measurements performed in contact with the skin tissue. We conclude that the snapshot xiSpec camera, paired with an inverse Monte Carlo algorithm, permits us to use this sensor for spatial and temporal measurement of varying physiological parameters, such as skin tissue blood volume and oxygenation.

Quantitative Interpretation of Multifrequency Multimode EPR Spectra of Metal Containing Proteins, Enzymes, and Biomimetic Complexes.

PubMed

Petasis, Doros T; Hendrich, Michael P

2015-01-01

Electron paramagnetic resonance (EPR) spectroscopy has long been a primary method for characterization of paramagnetic centers in materials and biological complexes. Transition metals in biological complexes have valence d-orbitals that largely define the chemistry of the metal centers. EPR spectra are distinctive for metal type, oxidation state, protein environment, substrates, and inhibitors. The study of many metal centers in proteins, enzymes, and biomimetic complexes has led to the development of a systematic methodology for quantitative interpretation of EPR spectra from a wide array of metal containing complexes. The methodology is now contained in the computer program SpinCount. SpinCount allows simulation of EPR spectra from any sample containing multiple species composed of one or two metals in any spin state. The simulations are quantitative, thus allowing determination of all species concentrations in a sample directly from spectra. This chapter will focus on applications to transition metals in biological systems using EPR spectra from multiple microwave frequencies and modes. © 2015 Elsevier Inc. All rights reserved.

[Performance dependence of organic light-emitting devices on the thickness of Alq3 emitting layer].

PubMed

Lian, Jia-rong; Liao, Qiao-sheng; Yang, Rui-bo; Zheng, Wei; Zeng, Peng-ju

2010-10-01

The dependence of opto-electronical characteristics in organic light-emitting devices on the thickness of Alq3 emitter layer was studied, where MoO3, NPB, and Alq3 were used as hole injector, hole transporter, and emitter/electron transporter, respectively. By increasing the thickness of Alq3 layer from 20 to 100 nm, the device current decreased gradually, and the EL spectra of devices performed a little red shift with an obvious broadening in long wavelength range but a little decrease in intensity of short wavelength range. The authors simulated the EL spectra using the photoluminescence (PL) spectra of Alq3 as Alq3 intrinsic emission, which coincided with the experimental EL spectra well. The simulated results suggested that the effect of interference takes the major role in broadening the long wavelength range of EL spectra, and the distribution of emission zone largely affects the profile of EL spectra in short wavelength range.

Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2.

PubMed

Perevalov, T V; Islamov, D R; Gritsenko, V A; Prosvirin, I P

2018-05-11

The electronic structure of oxygen-deficient Hf 0.5 Zr 0.5 O 2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf 0.5 Zr 0.5 O 2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf 0.5 Zr 0.5 O 2 : an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf 0.5 Zr 0.5 O 2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.

Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2

NASA Astrophysics Data System (ADS)

Perevalov, T. V.; Islamov, D. R.; Gritsenko, V. A.; Prosvirin, I. P.

2018-05-01

The electronic structure of oxygen-deficient Hf0.5Zr0.5O2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf0.5Zr0.5O2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf0.5Zr0.5O2: an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf0.5Zr0.5O2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.

Mg II Absorption at 2 < Z < 7 with Magellan/Fire. III. Full Statistics of Absorption toward 100 High-redshift QSOs

NASA Astrophysics Data System (ADS)

Chen, Shi-Fan S.; Simcoe, Robert A.; Torrey, Paul; Bañados, Eduardo; Cooksey, Kathy; Cooper, Tom; Furesz, Gabor; Matejek, Michael; Miller, Daniel; Turner, Monica; Venemans, Bram; Decarli, Roberto; Farina, Emanuele P.; Mazzucchelli, Chiara; Walter, Fabian

2017-12-01

We present statistics from a survey of intervening Mg II absorption toward 100 quasars with emission redshifts between z = 3.55 and z = 7.09. Using infrared spectra from Magellan/FIRE, we detect 280 cosmological Mg II absorbers, and confirm that the comoving line density of {W}r> 0.3 \\mathringA Mg II absorbers does not evolve measurably between z = 0.25 and z = 7. This is consistent with our detection of seven Mg II systems at z> 6, redshifts not covered in prior searches. Restricting to systems with {W}r> 1 Å, there is significant evidence for redshift evolution. These systems roughly double in density between z = 0 and z = 2-3, but decline by an order of magnitude from this peak by z˜ 6. This evolution mirrors that of the global star formation rate density, potentially reflecting a connection between star formation feedback and the strong Mg II absorbers. We compared our results to the Illustris cosmological simulation at z = 2-4 by assigning absorption to cataloged dark matter halos and by direct extraction of spectra from the simulation volume. Reproducing our results using the former requires circumgalactic Mg II envelopes within halos of progressively smaller mass at earlier times. This occurs naturally if we define the lower integration cutoff using SFR rather than mass. Spectra calculated directly from Illustris yield too few strong Mg II absorbers. This may arise from unresolved phase space structure of circumgalactic gas, particularly from spatially unresolved turbulent or bulk motions. The presence of circumgalactic magnesium at z> 6 suggests that enrichment of intra-halo gas may have begun before the presumed host galaxies’ stellar populations were mature and dynamically relaxed. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

Correction factors to convert microdosimetry measurements in silicon to tissue in 12C ion therapy

NASA Astrophysics Data System (ADS)

Bolst, David; Guatelli, Susanna; Tran, Linh T.; Chartier, Lachlan; Lerch, Michael L. F.; Matsufuji, Naruhiro; Rosenfeld, Anatoly B.

2017-03-01

Silicon microdosimetry is a promising technology for heavy ion therapy (HIT) quality assurance, because of its sub-mm spatial resolution and capability to determine radiation effects at a cellular level in a mixed radiation field. A drawback of silicon is not being tissue-equivalent, thus the need to convert the detector response obtained in silicon to tissue. This paper presents a method for converting silicon microdosimetric spectra to tissue for a therapeutic 12C beam, based on Monte Carlo simulations. The energy deposition spectra in a 10 μm sized silicon cylindrical sensitive volume (SV) were found to be equivalent to those measured in a tissue SV, with the same shape, but with dimensions scaled by a factor κ equal to 0.57 and 0.54 for muscle and water, respectively. A low energy correction factor was determined to account for the enhanced response in silicon at low energy depositions, produced by electrons. The concept of the mean path length < {{l}\\text{Path}}> to calculate the lineal energy was introduced as an alternative to the mean chord length < l> because it was found that adopting Cauchy’s formula for the < l> was not appropriate for the radiation field typical of HIT as it is very directional. < {{l}\\text{Path}}> can be determined based on the peak of the lineal energy distribution produced by the incident carbon beam. Furthermore it was demonstrated that the thickness of the SV along the direction of the incident 12C ion beam can be adopted as < {{l}\\text{Path}}> . The tissue equivalence conversion method and < {{l}\\text{Path}}> were adopted to determine the RBE10, calculated using a modified microdosimetric kinetic model, applied to the microdosimetric spectra resulting from the simulation study. Comparison of the RBE10 along the Bragg peak to experimental TEPC measurements at HIMAC, NIRS, showed good agreement. Such agreement demonstrates the validity of the developed tissue equivalence correction factors and of the determination of < {{l}\\text{Path}}> .

Experimental design-based strategy for the simulation of complex gaseous mixture spectra to detect drug precursors

NASA Astrophysics Data System (ADS)

Calderisi, Marco; Ulrici, Alessandro; Pigani, Laura; Secchi, Alberto; Seeber, Renato

2012-09-01

The EU FP7 project CUSTOM (Drugs and Precursor Sensing by Complementing Low Cost Multiple Techniques) aims at developing a new sensing system for the detection of drug precursors in gaseous samples, which includes an External Cavity-Quantum Cascade Laser Photo-Acoustic Sensor (EC-QCLPAS) that is in the final step of realisation. Thus, a simulation based on FT-IR literature spectra has been accomplished, where the development of a proper strategy for the design of the composition of the environment, as much as possible realistic and representative of different scenarios, is of key importance. To this aim, an approach based on the combination of signal processing and experimental design techniques has been developed. The gaseous mixtures were built by adding the considered 4 drug precursor (target) species to the gases typically found in atmosphere, taking also into account possible interfering species. These last chemicals were selected considering custom environments (20 interfering chemical species), whose concentrations have been inferred from literature data. The spectra were first denoised by means of a Fast Wavelet Transform-based algorithm; then, a procedure based on a sigmoidal transfer function was developed to multiply the pure components spectra by the respective concentration values, in a way to correctly preserve background intensity and shape, and to operate only on the absorption bands. The noise structure of the EC-QCLPAS was studied using sample spectra measured with a prototype instrument, and added to the simulated mixtures. Finally a matrix containing 5000 simulated spectra of gaseous mixtures was built up.

NON-SPATIAL CALIBRATIONS OF A GENERAL UNIT MODEL FOR ECOSYSTEM SIMULATIONS. (R825792)

EPA Science Inventory

General Unit Models simulate system interactions aggregated within one spatial unit of resolution. For unit models to be applicable to spatial computer simulations, they must be formulated generally enough to simulate all habitat elements within the landscape. We present the d...

NON-SPATIAL CALIBRATIONS OF A GENERAL UNIT MODEL FOR ECOSYSTEM SIMULATIONS. (R827169)

EPA Science Inventory

General Unit Models simulate system interactions aggregated within one spatial unit of resolution. For unit models to be applicable to spatial computer simulations, they must be formulated generally enough to simulate all habitat elements within the landscape. We present the d...

Flare parameters inferred from a 3D loop model data base

NASA Astrophysics Data System (ADS)

Cuambe, Valente A.; Costa, J. E. R.; Simões, P. J. A.

2018-06-01

We developed a data base of pre-calculated flare images and spectra exploring a set of parameters which describe the physical characteristics of coronal loops and accelerated electron distribution. Due to the large number of parameters involved in describing the geometry and the flaring atmosphere in the model used, we built a large data base of models (˜250 000) to facilitate the flare analysis. The geometry and characteristics of non-thermal electrons are defined on a discrete grid with spatial resolution greater than 4 arcsec. The data base was constructed based on general properties of known solar flares and convolved with instrumental resolution to replicate the observations from the Nobeyama radio polarimeter spectra and Nobeyama radioheliograph (NoRH) brightness maps. Observed spectra and brightness distribution maps are easily compared with the modelled spectra and images in the data base, indicating a possible range of solutions. The parameter search efficiency in this finite data base is discussed. 8 out of 10 parameters analysed for 1000 simulated flare searches were recovered with a relative error of less than 20 per cent on average. In addition, from the analysis of the observed correlation between NoRH flare sizes and intensities at 17 GHz, some statistical properties were derived. From these statistics, the energy spectral index was found to be δ ˜ 3, with non-thermal electron densities showing a peak distribution ⪅107 cm-3, and Bphotosphere ⪆ 2000 G. Some bias for larger loops with heights as great as ˜2.6 × 109 cm, and looptop events were noted. An excellent match of the spectrum and the brightness distribution at 17 and 34 GHz of the 2002 May 31 flare is presented as well.

The IceAge ERS Program: Probing Building blocks of Life During the JWST Era

NASA Astrophysics Data System (ADS)

McClure, Melissa K.; Boogert, Adwin; Linnartz, Harold; Beck, Tracy L.; van Dishoeck, Ewine; Egami, Eiichi; Garrod, Robin; Gordon, Karl D.; Palumbo, Maria Elisabetta; Brown, Wendy; Fraser, Helen; Ioppolo, Sergio; Jimenez-Serra, Izaskun; McCoustra, Martin; Noble, Jennifer; Pendleton, Yvonne J.; Pontoppidan, Klaus; Viti, Serena; Chiar, Jean E.; Caselli, Paola; Bailey, John Ira; Jorgensen, Jes; Kristensen, Lars; Murillo, Nadia; Oberg, Karin I.; IceAge ERS Team Collaborators

2018-06-01

Icy grain mantles are the main reservoir for volatile elements in star-forming regions across the Universe, as well as the formation site of pre-biotic complex organic molecules (COMs) seen in our Solar System. Through the IceAge Early Release Science program, we will trace the evolution of pristine and complex ice chemistry in a representative low-mass star-forming region through observations of a: pre-stellar core, Class 0 protostar, Class I protostar, and protoplanetary disk. Comparing high spectral resolution (R~1500-3000) and sensitivity (S/N~100-300) observations from 3 to 15 micron to template spectra, we will map the spatial distribution of ices down to ~20-50 AU in these targets to identify when, and at what visual extinction, the formation of each ice species begins. Such high-resolution spectra will allow us to search for new COMs, as well as distinguish between different ice morphologies, thermal histories, and mixing environments.The analysis of these data will result in science products beneficial to Cycle 2 proposers. A newly updated public laboratory ice database will provide feature identifications for all of the expected ices, while a chemical model fit to the observed ice abundances will be released publically as a grid, with varied metallicity and UV fields to simulate other environments. We will create improved algorithms to extract NIRCAM WFSS spectra in crowded fields with extended sources as well as optimize the defringing of MIRI LRS spectra in order to recover broad spectral features. We anticipate that these resources will be particularly useful for astrochemistry and spectroscopy of fainter, extended targets like star forming regions of the SMC/LMC or more distant galaxies.

Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

PubMed

Marković, Svetlana; Tošović, Jelena

2015-09-03

The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

Remote sensing reflectance simulation of coastal optical complex water in the East China Sea

NASA Astrophysics Data System (ADS)

He, Shuo; Lou, Xiulin; Zhang, Huaguo; Zheng, Gang

2018-02-01

In this work, remote sensing reflectance (Rrs) spectra of the Zhejiang coastal water in the East China Sea (ECS) were simulated by using the Hydrolight software with field data as input parameters. The seawater along the Zhejiang coast is typical Case II water with complex optical properties. A field observation was conducted in the Zhejiang coastal region in late May of 2016, and the concentration of ocean color constituents (pigment, SPM and CDOM), IOPs (absorption and backscattering coefficients) and Rrs were measured at 24 stations of 3 sections covering the turbid to clear inshore coastal waters. Referring to these ocean color field data, an ocean color model suitable for the Zhejiang coastal water was setup and applied in the Hydrolight. A set of 11 remote sensing reflectance spectra above water surface were modeled and calculated. Then, the simulated spectra were compared with the filed measurements. Finally, the spectral shape and characteristics of the remote sensing reflectance spectra were analyzed and discussed.

Simulation of the energy spectra of original versus recombined H{sub 2}{sup +} molecular ions transmitted through thin foils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barriga-Carrasco, Manuel D.; Garcia-Molina, Rafael

2004-09-01

This work presents the results of computer simulations for the energy spectra of original versus recombined H{sub 2}{sup +} molecular ions transmitted through thin amorphous carbon foils, for a broad range of incident energies. A detailed description of the projectile motion through the target has been done, including nuclear scattering and Coulomb repulsion as well as electronic self-retarding and wake forces; the two latter are calculated in the dielectric formalism framework. Differences in the energy spectra of recombined and original transmitted H{sub 2}{sup +} molecular ions clearly appear in the simulations, in agreement with the available experimental data. Our simulationmore » code also differentiates the contributions due to original and to recombined H{sub 2}{sup +} molecular ions when the energy spectra contain both contributions, a feature that could be used for experimental purposes in estimating the ratio between the number of original and recombined H{sub 2}{sup +} molecular ions transmitted through thin foils.« less

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography.

PubMed

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography.

Magnetic properties of single crystal alpha-benzoin oxime: An EPR study

NASA Astrophysics Data System (ADS)

Sayin, Ulku; Dereli, Ömer; Türkkan, Ercan; Ozmen, Ayhan

2012-02-01

The electron paramagnetic resonance (EPR) spectra of gamma irradiated single crystals of alpha-benzoinoxime (ABO) have been examined between 120 and 440 K. Considering the dependence on temperature and the orientation of the spectra of single crystals in the magnetic field, we identified two different radicals formed in irradiated ABO single crystals. To theoretically determine the types of radicals, the most stable structure of ABO was obtained by molecular mechanic and B3LYP/6-31G(d,p) calculations. Four possible radicals were modeled and EPR parameters were calculated for the modeled radicals using the B3LYP method and the TZVP basis set. Calculated values of two modeled radicals were in strong agreement with experimental EPR parameters determined from the spectra. Additional simulated spectra of the modeled radicals, where calculated hyperfine coupling constants were used as starting points for simulations, were well matched with experimental spectra.

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography*

PubMed Central

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Objective Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Materials and Methods Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Results Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. Conclusion The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography. PMID:26811553

Use of cloud radar Doppler spectra to evaluate stratocumulus drizzle size distributions in large-eddy simulations with size-resolved microphysics

DOE PAGES

Remillard, J.; Fridlind, Ann M.; Ackerman, A. S.; ...

2017-09-20

Here, a case study of persistent stratocumulus over the Azores is simulated using two independent large-eddy simulation (LES) models with bin microphysics, and forward-simulated cloud radar Doppler moments and spectra are compared with observations. Neither model is able to reproduce the monotonic increase of downward mean Doppler velocity with increasing reflectivity that is observed under a variety of conditions, but for differing reasons. To a varying degree, both models also exhibit a tendency to produce too many of the largest droplets, leading to excessive skewness in Doppler velocity distributions, especially below cloud base. Excessive skewness appears to be associated withmore » an insufficiently sharp reduction in droplet number concentration at diameters larger than ~200 μm, where a pronounced shoulder is found for in situ observations and a sharp reduction in reflectivity size distribution is associated with relatively narrow observed Doppler spectra. Effectively using LES with bin microphysics to study drizzle formation and evolution in cloud Doppler radar data evidently requires reducing numerical diffusivity in the treatment of the stochastic collection equation; if that is accomplished sufficiently to reproduce typical spectra, progress toward understanding drizzle processes is likely.« less

Use of cloud radar Doppler spectra to evaluate stratocumulus drizzle size distributions in large-eddy simulations with size-resolved microphysics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Remillard, J.; Fridlind, Ann M.; Ackerman, A. S.

Here, a case study of persistent stratocumulus over the Azores is simulated using two independent large-eddy simulation (LES) models with bin microphysics, and forward-simulated cloud radar Doppler moments and spectra are compared with observations. Neither model is able to reproduce the monotonic increase of downward mean Doppler velocity with increasing reflectivity that is observed under a variety of conditions, but for differing reasons. To a varying degree, both models also exhibit a tendency to produce too many of the largest droplets, leading to excessive skewness in Doppler velocity distributions, especially below cloud base. Excessive skewness appears to be associated withmore » an insufficiently sharp reduction in droplet number concentration at diameters larger than ~200 μm, where a pronounced shoulder is found for in situ observations and a sharp reduction in reflectivity size distribution is associated with relatively narrow observed Doppler spectra. Effectively using LES with bin microphysics to study drizzle formation and evolution in cloud Doppler radar data evidently requires reducing numerical diffusivity in the treatment of the stochastic collection equation; if that is accomplished sufficiently to reproduce typical spectra, progress toward understanding drizzle processes is likely.« less

ARES I-X USS Fracture Analysis Loads Spectra Development

NASA Technical Reports Server (NTRS)

Larsen, Curtis; Mackey, Alden

2008-01-01

This report describes the development of a set of bounding load spectra for the ARES I-X launch vehicle. These load spectra are used in the determination of the critical initial flaw size (CIFS) of the welds in the ARES I-X upper stage simulator (USS).

Imaging Plasmonic Fields with Atomic Spatiotemporal Resolution

NASA Astrophysics Data System (ADS)

Li, Jianxiong; Saydanzad, Erfan; Thumm, Uwe

2018-06-01

We propose a scheme for the reconstruction of plasmonic near fields at isolated nanoparticles from infrared-streaked extreme-ultraviolet photoemission spectra. Based on quantum-mechanically modeled spectra, we demonstrate and analyze the accurate imaging of the IR-streaking-pulse-induced transient plasmonic fields at the surface of gold nanospheres and nanoshells with subfemtosecond temporal and subnanometer spatial resolution.

Retrieved Products from Simulated Hyperspectral Observations of a Hurricane

NASA Technical Reports Server (NTRS)

Susskind, Joel; Kouvaris, Louis; Iredell, Lena; Blaisdell, John

2015-01-01

Demonstrate via Observing System Simulation Experiments (OSSEs) the potential utility of flying high spatial resolution AIRS class IR sounders on future LEO and GEO missions.The study simulates and analyzes radiances for 3 sounders with AIRS spectral and radiometric properties on different orbits with different spatial resolutions: 1) Control run 13 kilometers AIRS spatial resolution at nadir on LEO in Aqua orbit; 2) 2 kilometer spatial resolution LEO sounder at nadir ARIES; 3) 5 kilometers spatial resolution sounder on a GEO orbit, radiances simulated every 72 minutes.

USING THE ECLPSS SOFTWARE ENVIRONMENT TO BUILD A SPATIALLY EXPLICIT COMPONENT-BASED MODEL OF OZONE EFFECTS ON FOREST ECOSYSTEMS. (R827958)

EPA Science Inventory

We have developed a modeling framework to support grid-based simulation of ecosystems at multiple spatial scales, the Ecological Component Library for Parallel Spatial Simulation (ECLPSS). ECLPSS helps ecologists to build robust spatially explicit simulations of ...

Spatially confined synthesis of SiOx nano-rod with size-controlled Si quantum dots in nano-porous anodic aluminum oxide membrane.

PubMed

Pai, Yi-Hao; Lin, Gong-Ru

2011-01-17

By depositing Si-rich SiOx nano-rod in nano-porous anodic aluminum oxide (AAO) membrane using PECVD, the spatially confined synthesis of Si quantum-dots (Si-QDs) with ultra-bright photoluminescence spectra are demonstrated after low-temperature annealing. Spatially confined SiOx nano-rod in nano-porous AAO membrane greatly increases the density of nucleated positions for Si-QD precursors, which essentially impedes the route of thermally diffused Si atoms and confines the degree of atomic self-aggregation. The diffusion controlled growth mechanism is employed to determine the activation energy of 6.284 kJ mole(-1) and diffusion length of 2.84 nm for SiO1.5 nano-rod in nano-porous AAO membrane. HRTEM results verify that the reduced geometric dimension of the SiOx host matrix effectively constrain the buried Si-QD size at even lower annealing temperature. The spatially confined synthesis of Si-QD essentially contributes the intense PL with its spectral linewidth shrinking from 210 to 140 nm and its peak intensity enhancing by two orders of magnitude, corresponding to the reduction on both the average Si-QD size and its standard deviation from 2.6 to 2.0 nm and from 25% to 12.5%, respectively. The red-shifted PL wavelength of the Si-QD reveals an inverse exponential trend with increasing temperature of annealing, which is in good agree with the Si-QD size simulation via the atomic diffusion theory.

Spatially offset Raman spectroscopy based on a line-scan hyperspectral Raman system

USDA-ARS?s Scientific Manuscript database

Spatially offset Raman spectroscopy (SORS) is a technique that can obtain subsurface layered information by collecting Raman spectra from a series of surface positions laterally offset from the excitation laser. The current methods of SORS measurement are typically either slow due to mechanical move...

Reconstructing in-vivo reflectance spectrum of pigmented skin lesion by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Wang, Shuang; He, Qingli; Zhao, Jianhua; Lui, Harvey; Zeng, Haishan

2012-03-01

In dermatology applications, diffuse reflectance spectroscopy has been extensively investigated as a promising tool for the noninvasive method to distinguish melanoma from benign pigmented skin lesion (nevus), which is concentrated with the skin chromophores like melanin and hemoglobin. We carried out a theoretical study to examine melanin distribution in human skin tissue and establish a practical optical model for further pigmented skin investigation. The theoretical simulation was using junctional nevus as an example. A multiple layer skin optical model was developed on established anatomy structures of skin, the published optical parameters of different skin layers, blood and melanin. Monte Carlo simulation was used to model the interaction between excitation light and skin tissue and rebuild the diffuse reflectance process from skin tissue. A testified methodology was adopted to determine melanin contents in human skin based on in vivo diffuse reflectance spectra. The rebuild diffuse reflectance spectra were investigated by adding melanin into different layers of the theoretical model. One of in vivo reflectance spectra from Junctional nevi and their surrounding normal skin was studied by compare the ratio between nevus and normal skin tissue in both the experimental and simulated diffuse reflectance spectra. The simulation result showed a good agreement with our clinical measurements, which indicated that our research method, including the spectral ratio method, skin optical model and modifying the melanin content in the model, could be applied in further theoretical simulation of pigmented skin lesions.

Measurement of turbulent spatial structure and kinetic energy spectrum by exact temporal-to-spatial mapping

NASA Astrophysics Data System (ADS)

Buchhave, Preben; Velte, Clara M.

2017-08-01

We present a method for converting a time record of turbulent velocity measured at a point in a flow to a spatial velocity record consisting of consecutive convection elements. The spatial record allows computation of dynamic statistical moments such as turbulent kinetic wavenumber spectra and spatial structure functions in a way that completely bypasses the need for Taylor's hypothesis. The spatial statistics agree with the classical counterparts, such as the total kinetic energy spectrum, at least for spatial extents up to the Taylor microscale. The requirements for applying the method are access to the instantaneous velocity magnitude, in addition to the desired flow quantity, and a high temporal resolution in comparison to the relevant time scales of the flow. We map, without distortion and bias, notoriously difficult developing turbulent high intensity flows using three main aspects that distinguish these measurements from previous work in the field: (1) The measurements are conducted using laser Doppler anemometry and are therefore not contaminated by directional ambiguity (in contrast to, e.g., frequently employed hot-wire anemometers); (2) the measurement data are extracted using a correctly and transparently functioning processor and are analysed using methods derived from first principles to provide unbiased estimates of the velocity statistics; (3) the exact mapping proposed herein has been applied to the high turbulence intensity flows investigated to avoid the significant distortions caused by Taylor's hypothesis. The method is first confirmed to produce the correct statistics using computer simulations and later applied to measurements in some of the most difficult regions of a round turbulent jet—the non-equilibrium developing region and the outermost parts of the developed jet. The proposed mapping is successfully validated using corresponding directly measured spatial statistics in the fully developed jet, even in the difficult outer regions of the jet where the average convection velocity is negligible and turbulence intensities increase dramatically. The measurements in the developing region reveal interesting features of an incomplete Richardson-Kolmogorov cascade under development.

Impact of pentacene film thickness on the photoresponse spectra: Determination of the photocarrier generation mechanism

NASA Astrophysics Data System (ADS)

Gorgolis, S.; Giannopoulou, A.; Anastassopoulos, D.; Kounavis, P.

2012-07-01

Photocurrent response, optical absorption, and x-ray diffraction (XRD) measurements in pentacene films grown on glass substrates are performed in order to obtain an insight into the mobile photocarriers generation mechanism. For film thickness of the order of 50 nm and lower, the photocurrent response spectra are found to follow the optical absorption spectra demonstrating the so-called symbatic response. Upon increasing the film thickness, the photoresponse demonstrates a transition to the so-called antibatic response, which is characterized by a maximum and minimum photocurrent for photon energies of minimum and maximum optical absorption, respectively. The experimental results are not in accordance with the model of important surface recombination rate. By taking into account the XRD patterns, the experimental photoresponse spectra can be reproduced by model simulations assuming efficient exciton dissociation at a narrow layer of the order of 20 nm near the pentacene-substrate interface. The simulated spectra are found sensitive to the film thickness, the absolute optical absorption coefficient, and the diffusion exciton length. By comparing the experimental with the simulated spectra, it is deduced that the excitons, which are created by optical excitation in the spectral region of 1.7-2.2 eV, diffuse with a diffusion length of the order of 10-80 nm to the pentacene-substrate interface where efficiently dissociate into mobile charge carriers.

Spatial distribution of transferred charges across the heterointerface between perovskite transition metal oxides LaNiO{sub 3} and LaMnO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kitamura, Miho; Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization; Horiba, Koji

2016-03-14

To investigate the interfacial charge-transfer phenomena between perovskite transition metal oxides LaNiO{sub 3} (LNO) and LaMnO{sub 3} (LMO), we have performed in situ x-ray absorption spectroscopy (XAS) measurements on LNO/LMO multilayers. The Ni-L{sub 2,3} and Mn-L{sub 2,3} XAS spectra clearly show the occurrence of electron transfer from Mn to Ni ions in the interface region. Detailed analysis of the thickness dependence of these XAS spectra has revealed that the spatial distribution of the transferred charges across the interface is significantly different between the two constituent layers. The observed spatial distribution is presumably described by the charge spreading model that treatsmore » the transfer integral between neighboring transition metal ions and the Coulomb interaction, rather than the Thomas–Fermi screening model.« less

Spatially explicit and stochastic simulation of forest landscape fire disturbance and succession

Treesearch

Hong S. He; David J. Mladenoff

1999-01-01

Understanding disturbance and recovery of forest landscapes is a challenge because of complex interactions over a range of temporal and spatial scales. Landscape simulation models offer an approach to studying such systems at broad scales. Fire can be simulated spatially using mechanistic or stochastic approaches. We describe the fire module in a spatially explicit,...

Finding the patterns in complex specimens by improving the acquisition and analysis of x-ray spectromicroscopy data

NASA Astrophysics Data System (ADS)

Lerotic, Mirna

Soft x-ray spectromicroscopy provides spectral data on the chemical speciation of light elements at sub-100 nanometer spatial resolution. The high resolution imaging places a strong demand on the microscope stability and on the reproducibility of the scanned image field, and the volume of data necessitates the need for improved data analysis methods. This dissertation concerns two developments in extending the capability of soft x-ray transmission microscopes to carry out studies of chemical speciation at high spatial resolution. One development involves an improvement in x-ray microscope instrumentation: a new Stony Brook scanning transmission x-ray microscope which incorporates laser interferometer feedback in scanning stage positions. The interferometer is used to control the position between the sample and focusing optics, and thus improve the stability of the system. A second development concerns new analysis methods for the study of chemical speciation of complex specimens, such as those in biological and environmental science studies. When all chemical species in a specimen are known and separately characterized, existing approaches can be used to measure the concentration of each component at each pixel. In other cases (such as often occur in biology or environmental science), where the specimen may be too complicated or provide at least some unknown spectral signatures, other approaches must be used. We describe here an approach that uses principal component analysis (similar to factor analysis) to orthogonalize and noise-filter spectromicroscopy data. We then use cluster analysis (a form of unsupervised pattern matching) to classify pixels according to spectral similarity, to extract representative, cluster-averaged spectra with good signal-to-noise ratio, and to obtain gradations of concentration of these representative spectra at each pixel. The method is illustrated with a simulated data set of organic compounds, and a mixture of lutetium in hematite used to understand colloidal transport properties of radionuclides. Also, we describe here an extension of that work employing an angle distance measure; this measure provides better classification based on spectral signatures alone in specimens with significant thickness variations. The method is illustrated using simulated data, and also to examine sporulation in the bacterium Clostridium sp.

Modeling spatially and spectrally resolved observations to diagnose the formation of elliptical galaxies

NASA Astrophysics Data System (ADS)

Snyder, Gregory Frantz

2013-03-01

In extragalactic astronomy, a central challenge is that we cannot directly watch what happens to galaxies before and after they are observed. This dissertation focuses on linking predictions of galaxy time-evolution directly with observations, evaluating how interactions, mergers, and other processes affect the appearance of elliptical galaxies. The primary approach is to combine hydrodynamical simulations of galaxy formation, including all major components, with dust radiative transfer to predict their observational signatures The current paradigm implies that a quiescent elliptical emerges following a formative starburst event. These trigger accretion onto the central supermassive black hole (SMBH), which then radiates as an active galactic nucleus (AGN). However, it is not clear the extent to which SMBH growth is fueled by these events nor how important is their energy input at setting the appearance of the remnant. This thesis presents results drawing from three phases in the formation of a typical elliptical: 1) I evaluate how to disentangle AGN from star formation signatures in mid-infrared spectra during a dust-enshrouded starburst, making testable predictions for robustly tracing SMBH growth with the James Webb Space Telescope; 2) I develop a model for the rate of merger-induced post-starburst galaxies selected from optical spectra, resolving tension between their observed rarity and merger rates from other estimates; and 3) I present results from Hubble Space Telescope imaging of elliptical galaxies in galaxy clusters at 1 < z < 2, the precursors of present-day massive clusters with M ~ 1015 solar masses, demonstrating that their stars formed over an extended period and ruling out the simplest model for their formation history. These results lend support to a stochastic formation history for ellipticals driven by mergers or interactions. However, significant uncertainties remain in how to evaluate the implications of galaxy appearance, in particular their morphologies across cosmic time. In the final chapter, I outline an approach to build a "mock observatory" from cosmological hydrodynamical simulations, with which observations of all types, including at high spatial and spectral resolutions, can be brought to bear in directly constraining the physics of galaxy formation and evolution.

Sub-Terrahertz Spectroscopy of E.COLI Dna: Experiment, Statistical Model, and MD Simulations

NASA Astrophysics Data System (ADS)

Sizov, I.; Dorofeeva, T.; Khromova, T.; Gelmont, B.; Globus, T.

2012-06-01

We will present result of combined experimental and computational study of sub-THz absorption spectra from Escherichia coli (E.coli) DNA. Measurements were conducted using a Bruker FTIR spectrometer with a liquid helium cooled bolometer and a recently developed frequency domain sensor operating at room temperature, with spectral resolution of 0.25 cm-1 and 0.03 cm-1, correspondingly. We have earlier demonstrated that molecular dynamics (MD) simulation can be effectively applied for characterizing relatively small biological molecules, such as transfer RNA or small protein thioredoxin from E. coli , and help to understand and predict their absorption spectra. Large size of DNA macromolecules ( 5 million base pairs for E. coli DNA) prevents, however, direct application of MD simulation at the current level of computational capabilities. Therefore, by applying a second order Markov chain approach and Monte-Carlo technique, we have developed a new statistical model to construct DNA sequences from biological cells. These short representative sequences (20-60 base pairs) are built upon the most frequently repeated fragments (2-10 base pairs) in the original DNA. Using this new approach, we constructed DNA sequences for several non-pathogenic strains of E.coli, including a well-known strain BL21, uro-pathogenic strain, CFT073, and deadly EDL933 strain (O157:H7), and used MD simulations to calculate vibrational absorption spectra of these strains. Significant differences are clearly present in spectra of strains in averaged spectra and in all components for particular orientations. The mechanism of interaction of THz radiation with a biological molecule is studied by analyzing dynamics of atoms and correlation of local vibrations in the modeled molecule. Simulated THz vibrational spectra of DNA are compared with experimental results. With the spectral resolution of 0.1 cm-1 or better, which is now available in experiments, the very easy discrimination between different strains of the same bacteria becomes possible.

Estimating radiated flux density from wildland fires using the raw output of limited bandpass detectors

Treesearch

Robert L. Kremens; Matthew B. Dickinson

2015-01-01

We have simulated the radiant emission spectra from wildland fires such as would be observed at a scale encompassing the pre-frontal fuel bed, the flaming front and the zone of post-frontal combustion and cooling. For these simulations, we developed a 'mixed-pixel' model where the fire infrared spectrum is estimated as the linear superposition of spectra of...

Nonlinear Simulation of the Tooth Enamel Spectrum for EPR Dosimetry

NASA Astrophysics Data System (ADS)

Kirillov, V. A.; Dubovsky, S. V.

2016-07-01

Software was developed where initial EPR spectra of tooth enamel were deconvoluted based on nonlinear simulation, line shapes and signal amplitudes in the model initial spectrum were calculated, the regression coefficient was evaluated, and individual spectra were summed. Software validation demonstrated that doses calculated using it agreed excellently with the applied radiation doses and the doses reconstructed by the method of additive doses.

Simulating Ru L3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.

2013-05-01

Ruthenium L2,3-edge X-ray absorption (XA) spectroscopy probes transitions from core 2p orbitals to the 4d levels of the atom and is a powerful tool for interrogating the local electronic and molecular structure around the metal atom. However, a molecular-level interpretation of the Ru L2,3-edge spectral lineshapes is often complicated by spin–orbit coupling (SOC) and multiplet effects. In this study, we develop spin-free time-dependent density functional theory (TDDFT) as a viable and predictive tool to simulate the Ru L3-edge spectra. We successfully simulate and analyze the ground state Ru L3-edge XA spectra of a series of RuII and RuIII complexes: [Ru(NH3)6]2+/3+,more » [Ru(CN)6]4-/3-, [RuCl6]4-/3-, and the ground (1A1) and photoexcited (3MLCT) transient states of [Ru(bpy)3]2+ and Ru(dcbpy)2(NCS)2 (termed N3). The TDDFT simulations reproduce all the experimentally observed features in Ru L3-edge XA spectra. The advantage of using TDDFT to assign complicated Ru L3-edge spectra is illustrated by its ability to identify ligand specific charge transfer features in complex molecules. We conclude that the B3LYP functional is the most reliable functional for accurately predicting the location of charge transfer features in these spectra. Experimental and simulated Ru L3-edge XA spectra are presented for the transition metal mixed-valence dimers [(NC)5MII-CN-RuIII(NH3)5]- (where M = Fe or Ru) dissolved in water. We explore the spectral signatures of electron delocalization in Ru L3-edge XA spectroscopy and our simulations reveal that the inclusion of explicit solvent molecules is crucial for reproducing the experimentally determined valencies, highlighting the importance of the role of the solvent in transition metal charge transfer chemistry.« less

Spatial Release From Masking in Simulated Cochlear Implant Users With and Without Access to Low-Frequency Acoustic Hearing

PubMed Central

Dietz, Mathias; Hohmann, Volker; Jürgens, Tim

2015-01-01

For normal-hearing listeners, speech intelligibility improves if speech and noise are spatially separated. While this spatial release from masking has already been quantified in normal-hearing listeners in many studies, it is less clear how spatial release from masking changes in cochlear implant listeners with and without access to low-frequency acoustic hearing. Spatial release from masking depends on differences in access to speech cues due to hearing status and hearing device. To investigate the influence of these factors on speech intelligibility, the present study measured speech reception thresholds in spatially separated speech and noise for 10 different listener types. A vocoder was used to simulate cochlear implant processing and low-frequency filtering was used to simulate residual low-frequency hearing. These forms of processing were combined to simulate cochlear implant listening, listening based on low-frequency residual hearing, and combinations thereof. Simulated cochlear implant users with additional low-frequency acoustic hearing showed better speech intelligibility in noise than simulated cochlear implant users without acoustic hearing and had access to more spatial speech cues (e.g., higher binaural squelch). Cochlear implant listener types showed higher spatial release from masking with bilateral access to low-frequency acoustic hearing than without. A binaural speech intelligibility model with normal binaural processing showed overall good agreement with measured speech reception thresholds, spatial release from masking, and spatial speech cues. This indicates that differences in speech cues available to listener types are sufficient to explain the changes of spatial release from masking across these simulated listener types. PMID:26721918

Use of a Si(Li) detector as β spectrometer.

PubMed

Dryák, P; Kovář, P

2014-05-01

The aim of this work is to demonstrate the capability of a Si(Li) detector for the measurement of β spectra, despite the energy absorption in air and in the Be window. A simple source holder fixes the source on the symmetry axis at 3mm from the detector window. The β-sources are produced by evaporation on a plastic backing plate. Absorbing materials between the source and the sensitive volume of the detector are 3 mm of air, a Be window, 0.1 μm Si and 20 nm of gold. A model of the detector was created for β spectra simulation using the MCNP 4A code. Experimental spectra of (14)C, (147)Pm, (204)Tl, (90)Sr/(90)Y were compared with simulated spectra. © 2013 Published by Elsevier Ltd.

Monitoring morphology and hydrogen coverage of nanometric Pt/γ-Al2 O3 particles by in situ HERFD-XANES and quantum simulations.

PubMed

Gorczyca, Agnes; Moizan, Virginie; Chizallet, Celine; Proux, Olivier; Del Net, William; Lahera, Eric; Hazemann, Jean-Louis; Raybaud, Pascal; Joly, Yves

2014-11-10

Platinum nanoclusters highly dispersed on γ-alumina are widely used as heterogeneous catalysts. To understand the chemical interplay between the Pt nanoparticles, the support, and the reductive atmosphere, we performed X-ray absorption near edge structure (XANES) in situ experiments recorded in high energy resolution fluorescence detection (HERFD) mode. Spectra are assigned by comparison with simulated XANES spectra on models obtained by molecular dynamics (DFT-MD). We propose platinum cluster morphologies and quantify the hydrogen coverages compatible with XANES spectra recorded at variable hydrogen pressures and temperatures. Using cutting-edge methodologies to assign XANES spectra, this work gives unequalled atomic insights into the characterization of supported nanoclusters. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

On the origin of ultra high energy cosmic rays: subluminal and superluminal relativistic shocks

NASA Astrophysics Data System (ADS)

Meli, A.; Becker, J. K.; Quenby, J. J.

2008-12-01

Aims: The flux of ultra high energy cosmic rays (UHECRs) at E > 1018.5 eV is believed to arise in plasma shock environments in extragalactic sources. In this paper, we present a systematic study of cosmic ray (CR) particle acceleration by relativistic shocks, in particular concerning the dependence on bulk Lorentz factor and the angle between the magnetic field and the shock flow. The contribution to the observed diffuse CR spectrum provided by the accelerated particles is discussed. Methods: For the first time, Monte Carlo simulations for super- and subluminal shocks are extended to boost factors up to Γ = 1000 and systematically compared. The source spectra derived are translated into the expected diffuse proton flux from astrophysical sources by folding the spectra with the spatial distribution of active galactic nuclei (AGN) and gamma ray bursts (GRBs). Results of these predictions are compared with UHECR data. Results: While superluminal shocks are shown to be inefficient at providing acceleration to the highest energies (E > 1018.5 eV), subluminal shocks may provide particles up to 1021 eV, limited only by the Hillas-criterion. In the subluminal case, we find that mildly-relativistic shocks, thought to occur in jets of AGN (Γ ~ 10-30), yield energy spectra of dN/dE ~ E-2. Highly relativistic shocks expected in GRBs (100 < Γ < 1000), on the other hand, produce spectra as flat as ~ E-1.0 above 109.5 GeV. The model results are compared with the measured flux of CRs at the highest energies and it is shown that, while AGN spectra provide an excellent fit, GRB spectra are too flat to explain the observed flux. The first evidence of a correlation between the CR flux above 5.7 × 1010 GeV and the distribution of AGN provided by Auger are explained by our model. Although GRBs are excluded as the principle origin of UHECRs, neutrino production is expected in these sources either in mildly or highly relativistic shocks. In particular, superluminal shocks in GRBs may be observable via neutrino and photon fluxes, rather than as protons.

SCOUSE: Semi-automated multi-COmponent Universal Spectral-line fitting Engine

NASA Astrophysics Data System (ADS)

Henshaw, J. D.; Longmore, S. N.; Kruijssen, J. M. D.; Davies, B.; Bally, J.; Barnes, A.; Battersby, C.; Burton, M.; Cunningham, M. R.; Dale, J. E.; Ginsburg, A.; Immer, K.; Jones, P. A.; Kendrew, S.; Mills, E. A. C.; Molinari, S.; Moore, T. J. T.; Ott, J.; Pillai, T.; Rathborne, J.; Schilke, P.; Schmiedeke, A.; Testi, L.; Walker, D.; Walsh, A.; Zhang, Q.

2016-01-01

The Semi-automated multi-COmponent Universal Spectral-line fitting Engine (SCOUSE) is a spectral line fitting algorithm that fits Gaussian files to spectral line emission. It identifies the spatial area over which to fit the data and generates a grid of spectral averaging areas (SAAs). The spatially averaged spectra are fitted according to user-provided tolerance levels, and the best fit is selected using the Akaike Information Criterion, which weights the chisq of a best-fitting solution according to the number of free-parameters. A more detailed inspection of the spectra can be performed to improve the fit through an iterative process, after which SCOUSE integrates the new solutions into the solution file.

Spatially resolved high-resolution x-ray spectroscopy of high-current plasma-focus discharges.

PubMed

Zając, S; Rzadkiewicz, J; Rosmej, O; Scholz, M; Yongtao, Zhao; Gójska, A; Paduch, M; Zielińska, E

2010-10-01

Soft x-ray emission from a Mather-type plasma-focus device (PF-1000) operated at ∼400 kJ was measured. The high density and temperature plasma were generated by the discharge in the deuterium-argon gas mixture in the modified (high-current) plasma-focus configuration. A spherically bent mica crystal spectrograph viewing the axial output of the pinch region was used to measure the x-ray spectra. Spatially resolved spectra including the characteristic x-ray lines of highly ionized Ar and continua were recorded by means of an x-ray film. The x-ray emission of PF-1000 device was studied at different areas of the pinch.

Spatially resolved high-resolution x-ray spectroscopy of high-current plasma-focus discharges

DOE Office of Scientific and Technical Information (OSTI.GOV)

ZajaPc, S.; Rzadkiewicz, J.; Scholz, M.

Soft x-ray emission from a Mather-type plasma-focus device (PF-1000) operated at {approx}400 kJ was measured. The high density and temperature plasma were generated by the discharge in the deuterium-argon gas mixture in the modified (high-current) plasma-focus configuration. A spherically bent mica crystal spectrograph viewing the axial output of the pinch region was used to measure the x-ray spectra. Spatially resolved spectra including the characteristic x-ray lines of highly ionized Ar and continua were recorded by means of an x-ray film. The x-ray emission of PF-1000 device was studied at different areas of the pinch.

Simultaneous diagnosis of radial profiles and mix in NIF ignition-scale implosions via X-ray spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ciricosta, O.; Scott, H.; Durey, P.

In a National Ignition Facility implosion, hydrodynamic instabilities may cause the cold material from the imploding shell to be injected into the hot-spot (hot-spot mix), enhancing the radiative and conductive losses, which in turn may lead to a quenching of the ignition process. The bound-bound features of the spectrum emitted by high-Z ablator dopants that get mixed into the hot-spot have been previously used to infer the total amount of mixed mass; however, the typical errorbars are larger than the maximum tolerable mix. We present in this paper an improved 2D model for mix spectroscopy which can be used tomore » retrieve information on both the amount of mixed mass and the full imploded plasma profile. By performing radiation transfer and simultaneously fitting all of the features exhibited by the spectra, we are able to constrain self-consistently the effect of the opacity of the external layers of the target on the emission, thus improving the accuracy of the inferred mixed mass. The model's predictive capabilities are first validated by fitting simulated spectra arising from fully characterized hydrodynamic simulations, and then, the model is applied to previously published experimental results, providing values of mix mass in agreement with previous estimates. Finally, we show that the new self consistent procedure leads to better constrained estimates of mix and also provides insight into the sensitivity of the hot-spot spectroscopy to the spatial properties of the imploded capsule, such as the in-flight aspect ratio of the cold fuel surrounding the hotspot.« less

Simultaneous diagnosis of radial profiles and mix in NIF ignition-scale implosions via X-ray spectroscopy

DOE PAGES

Ciricosta, O.; Scott, H.; Durey, P.; ...

2017-11-06

In a National Ignition Facility implosion, hydrodynamic instabilities may cause the cold material from the imploding shell to be injected into the hot-spot (hot-spot mix), enhancing the radiative and conductive losses, which in turn may lead to a quenching of the ignition process. The bound-bound features of the spectrum emitted by high-Z ablator dopants that get mixed into the hot-spot have been previously used to infer the total amount of mixed mass; however, the typical errorbars are larger than the maximum tolerable mix. We present in this paper an improved 2D model for mix spectroscopy which can be used tomore » retrieve information on both the amount of mixed mass and the full imploded plasma profile. By performing radiation transfer and simultaneously fitting all of the features exhibited by the spectra, we are able to constrain self-consistently the effect of the opacity of the external layers of the target on the emission, thus improving the accuracy of the inferred mixed mass. The model's predictive capabilities are first validated by fitting simulated spectra arising from fully characterized hydrodynamic simulations, and then, the model is applied to previously published experimental results, providing values of mix mass in agreement with previous estimates. Finally, we show that the new self consistent procedure leads to better constrained estimates of mix and also provides insight into the sensitivity of the hot-spot spectroscopy to the spatial properties of the imploded capsule, such as the in-flight aspect ratio of the cold fuel surrounding the hotspot.« less

The effects of microstructure on propagation of laser-driven radiative heat waves in under-dense high-Z plasma

NASA Astrophysics Data System (ADS)

Colvin, J. D.; Matsukuma, H.; Brown, K. C.; Davis, J. F.; Kemp, G. E.; Koga, K.; Tanaka, N.; Yogo, A.; Zhang, Z.; Nishimura, H.; Fournier, K. B.

2018-03-01

This work was motivated by previous findings that the measured laser-driven heat front propagation velocity in under-dense TiO2/SiO2 foams is slower than the simulated one [Pérez et al., Phys. Plasmas 21, 023102 (2014)]. In attempting to test the hypothesis that these differences result from effects of the foam microstructure, we designed and conducted an experiment on the GEKKO laser using an x-ray streak camera to compare the heat front propagation velocity in "equivalent" gas and foam targets, that is, targets that have the same initial density, atomic weight, and average ionization state. We first discuss the design and the results of this comparison experiment. To supplement the x-ray streak camera data, we designed and conducted an experiment on the Trident laser using a new high-resolution, time-integrated, spatially resolved crystal spectrometer to image the Ti K-shell spectrum along the laser-propagation axis in an under-dense TiO2/SiO2 foam cylinder. We discuss the details of the design of this experiment, and present the measured Ti K-shell spectra compared to the spectra simulated with a detailed superconfiguration non-LTE atomic model for Ti incorporated into a 2D radiation hydrodynamic code. We show that there is indeed a microstructure effect on heat front propagation in under-dense foams, and that the measured heat front velocities in the TiO2/SiO2 foams are consistent with the analytical model of Gus'kov et al. [Phys. Plasmas 18, 103114 (2011)].

Simultaneous diagnosis of radial profiles and mix in NIF ignition-scale implosions via X-ray spectroscopy

NASA Astrophysics Data System (ADS)

Ciricosta, O.; Scott, H.; Durey, P.; Hammel, B. A.; Epstein, R.; Preston, T. R.; Regan, S. P.; Vinko, S. M.; Woolsey, N. C.; Wark, J. S.

2017-11-01

In a National Ignition Facility implosion, hydrodynamic instabilities may cause the cold material from the imploding shell to be injected into the hot-spot (hot-spot mix), enhancing the radiative and conductive losses, which in turn may lead to a quenching of the ignition process. The bound-bound features of the spectrum emitted by high-Z ablator dopants that get mixed into the hot-spot have been previously used to infer the total amount of mixed mass; however, the typical errorbars are larger than the maximum tolerable mix. We present here an improved 2D model for mix spectroscopy which can be used to retrieve information on both the amount of mixed mass and the full imploded plasma profile. By performing radiation transfer and simultaneously fitting all of the features exhibited by the spectra, we are able to constrain self-consistently the effect of the opacity of the external layers of the target on the emission, thus improving the accuracy of the inferred mixed mass. The model's predictive capabilities are first validated by fitting simulated spectra arising from fully characterized hydrodynamic simulations, and then, the model is applied to previously published experimental results, providing values of mix mass in agreement with previous estimates. We show that the new self consistent procedure leads to better constrained estimates of mix and also provides insight into the sensitivity of the hot-spot spectroscopy to the spatial properties of the imploded capsule, such as the in-flight aspect ratio of the cold fuel surrounding the hotspot.

The detection of enhanced carbon monoxide abundances in remotely sensed infrared spectra of a forest fire smoke plume

NASA Astrophysics Data System (ADS)

McMillan, W. W.; Strow, L. L.; Smith, W. L.; Revercomb, H. E.; Huang, H. L.

Nadir looking infrared spectra of a forest fire smoke plume off the south shore of Long Island, New York, were obtained from a NASA ER-2 aircraft during two spatially coincident over-flights on the morning of August 25, 1995. These spectra exhibit enhanced CO column densities at the same geographic locations over the smoke plume on both over-flights with a peak CO column density ˜2.6 × 1018 cm-2, ˜6σ above the clear air background. Meteorological conditions suggest the smoke plume was confined to the planetary boundary layer (PBL), pressures ≥ 850 mb, and perhaps to a thin region near the top of the PBL. Constraining the excess CO to the PBL yields a CO mixing ratio ˜1,400 ppbv. Further constraining the CO to the model layer nearest the top of the PBL, 852-878 mb, yields-4,300 ppbv. From the spatial overlap of the spectra, the estimated width of the CO rich portion of the plume is ≤ 2.8 km vs. a plume width of ˜5 km in GOES-8 satellite visible images.

Phase-encoded single-voxel magnetic resonance spectroscopy for suppressing outer volume signals at 7 Tesla.

PubMed

Li, Ningzhi; An, Li; Johnson, Christopher; Shen, Jun

2017-01-01

Due to imperfect slice profiles, unwanted signals from outside the selected voxel may significantly contaminate metabolite signals acquired using in vivo magnetic resonance spectroscopy (MRS). The use of outer volume suppression may exceed the SAR threshold, especially at high field. We propose using phase-encoding gradients after radiofrequency (RF) excitation to spatially encode unwanted signals originating from outside of the selected single voxel. Phase-encoding gradients were added to a standard single voxel point-resolved spectroscopy (PRESS) sequence which selects a 2 × 2 × 2 cm 3 voxel. Subsequent spatial Fourier transform was used to encode outer volume signals. Phantom and in vivo experiments were performed using both phase-encoded PRESS and standard PRESS at 7 Tesla. Quantification was performed using fitting software developed in-house. Both phantom and in vivo studies showed that spectra from the phase-encoded PRESS sequence were relatively immune from contamination by oil signals and have more accurate quantification results than spectra from standard PRESS spectra of the same voxel. The proposed phase-encoded single-voxel PRESS method can significantly suppress outer volume signals that may appear in the spectra of standard PRESS without increasing RF power deposition.

Measurement of the Spatial Distribution of Ultracold Cesium Rydberg Atoms by Time-of-Flight Spectroscopy

NASA Astrophysics Data System (ADS)

Li, Jingkui; Zhang, Linjie; Zhang, Hao; Zhao, Jianming; Jia, Suotang

2015-09-01

We prepare nS (n = 49) cesium Rydberg atoms by two-photon excitation in a standard magnetooptical trap to obtain the spatial distribution of the Rydberg atoms by measuring the time-of-flight (TOF) spectra in the case of a low Rydberg density. We analyze the time evolution of the ultracold nS Rydberg atoms distribution by changing the delay time of the pulsed ionization field, defined as the duration from the moment of switching off the excitation lasers to the time of switching on the ionization field. TOF spectra of Rydberg atoms are observed as a function of the delay time and initial Rydberg atomic density. The corresponding full widths at half maximum (FWHMs) are obtained by fitting the spectra with a Gaussian profile. The FWHM decreases with increasing delay time at a relatively high Rydberg atom density (>5 × 107/cm3) because of the decreasing Coulomb interaction between released charges during their flight to the detector. The temperature of the cold atoms is deduced from the dependence of the TOF spectra on the delay time under the condition of low Rydberg atom density.

A Long-Term Dissipation of the EUV He ii (30.4 nm) Segmentation in Full-Disk Solar Images

NASA Astrophysics Data System (ADS)

Didkovsky, Leonid

2018-06-01

Some quiet-Sun days observed by the Atmospheric Imaging Assembly (AIA) on-board the Solar Dynamics Observatory (SDO) during the time interval in 2010 - 2017 were used to continue our previous analyses reported by Didkovsky and Gurman ( Solar Phys. 289, 153, 2014a) and Didkovsky, Wieman, and Korogodina ( Solar Phys. 292, 32, 2017). The analysis consists of determining and comparing spatial spectral ratios (spectral densities over some time interval) from spatial (segmentation-cell length) power spectra. The ratios were compared using modeled compatible spatial frequencies for spectra from the Extreme ultraviolet Imaging Telescope (EIT) on-board the Solar and Heliospheric Observatory (SOHO) and from AIA images. With the new AIA data added to the EIT data we analyzed previously, the whole time interval from 1996 to 2017 reported here is approximately the length of two "standard" solar cycles (SC). The spectral ratios of segmentation-cell dimension structures show a significant and steady increase with no detected indication of SC-related returns to the values that characterize the SC minima. This increase in spatial power at high spatial frequencies is interpreted as a dissipation of medium-size EUV network structures to smaller-size structures in the transition region. Each of the latest ratio changes for 2010 through 2017 spectra calculated for a number of consecutive short-term intervals has been converted into monthly mean ratio (MMR) changes. The MMR values demonstrate variable sign and magnitudes, thus confirming the solar nature of the changes. These changes do not follow a "typical" trend of instrumental degradation or a long-term activity profile from the He ii (30.4 nm) irradiance measured by the Extreme ultraviolet Spectrophotometer (ESP) either. The ESP is a channel of the Extreme ultraviolet Variability Experiment (EVE) on-board SDO.

Identification of coffee bean varieties using hyperspectral imaging: influence of preprocessing methods and pixel-wise spectra analysis.

PubMed

Zhang, Chu; Liu, Fei; He, Yong

2018-02-01

Hyperspectral imaging was used to identify and to visualize the coffee bean varieties. Spectral preprocessing of pixel-wise spectra was conducted by different methods, including moving average smoothing (MA), wavelet transform (WT) and empirical mode decomposition (EMD). Meanwhile, spatial preprocessing of the gray-scale image at each wavelength was conducted by median filter (MF). Support vector machine (SVM) models using full sample average spectra and pixel-wise spectra, and the selected optimal wavelengths by second derivative spectra all achieved classification accuracy over 80%. Primarily, the SVM models using pixel-wise spectra were used to predict the sample average spectra, and these models obtained over 80% of the classification accuracy. Secondly, the SVM models using sample average spectra were used to predict pixel-wise spectra, but achieved with lower than 50% of classification accuracy. The results indicated that WT and EMD were suitable for pixel-wise spectra preprocessing. The use of pixel-wise spectra could extend the calibration set, and resulted in the good prediction results for pixel-wise spectra and sample average spectra. The overall results indicated the effectiveness of using spectral preprocessing and the adoption of pixel-wise spectra. The results provided an alternative way of data processing for applications of hyperspectral imaging in food industry.

Modeling Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Holman, Megan; Tubbs, Drake; Keller, L. D.

2018-01-01

Using spectra models with known parameters and comparing them to spectra gathered from real systems is often the only ways to find out what is going on in those real systems. This project uses the modeling programs of RADMC-3D to generate model spectra for systems containing protoplanetary disks. The parameters can be changed to simulate protoplanetary disks in different stages of planet formation, with different sized gaps in different areas of the disks, as well as protoplanetary disks that contain different types of dust. We are working on producing a grid of models that all have different variations in the parameters in order to generate a miniature database to use for comparisons to gathered spectra. The spectra produced from these simulations will be compared to spectra that have been gathered from systems in the Small Magellanic cloud in order to find out the contents and stage of development of that system. This allows us to see if and how planets are forming in the Small Magellanic cloud, a region which has much less metallicity than our own galaxy. The data we gather from comparisons between the model spectra and the spectra of systems in the Small Magellanic Cloud can then be applied to how planets may have formed in the early universe.

THE EFFECT OF BACKGROUND SIGNAL AND ITS REPRESENTATION IN DECONVOLUTION OF EPR SPECTRA ON ACCURACY OF EPR DOSIMETRY IN BONE.

PubMed

Ciesielski, Bartlomiej; Marciniak, Agnieszka; Zientek, Agnieszka; Krefft, Karolina; Cieszyński, Mateusz; Boguś, Piotr; Prawdzik-Dampc, Anita

2016-12-01

This study is about the accuracy of EPR dosimetry in bones based on deconvolution of the experimental spectra into the background (BG) and the radiation-induced signal (RIS) components. The model RIS's were represented by EPR spectra from irradiated enamel or bone powder; the model BG signals by EPR spectra of unirradiated bone samples or by simulated spectra. Samples of compact and trabecular bones were irradiated in the 30-270 Gy range and the intensities of their RIS's were calculated using various combinations of those benchmark spectra. The relationships between the dose and the RIS were linear (R 2  > 0.995), with practically no difference between results obtained when using signals from irradiated enamel or bone as the model RIS. Use of different experimental spectra for the model BG resulted in variations in intercepts of the dose-RIS calibration lines, leading to systematic errors in reconstructed doses, in particular for high- BG samples of trabecular bone. These errors were reduced when simulated spectra instead of the experimental ones were used as the benchmark BG signal in the applied deconvolution procedures. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

CO-SPATIAL LONG-SLIT UV/OPTIC AL SPECTRA OF 10 GALACTIC PLANETARY NEBULAE WITH HST/STIS. I. DESCRIPTION OF THE OBSERVATIONS, GLOBAL EMISSION-LINE MEASUREMENTS, AND CNO ABUNDANCES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dufour, Reginald J.; Kwitter, Karen B.; Shaw, Richard A.

We present observations and initial analysis from a Hubble Space Telescope (HST) Cycle 19 program using STIS to obtain the first co-spatial, UV–optical spectra of 10 Galactic planetary nebulae (PNs). Our primary objective was to measure the critical emission lines of carbon and nitrogen with unprecedented signal-to-noise ratio (S/N) and spatial resolution over the wavelength range 1150–10270 Å, with the ultimate goal of quantifying the production of these elements in low- and intermediate-mass stars. Our sample was selected from PNs with a near-solar metallicity, but spanning a broad range in N/O based on published ground-based and IUE spectra. This study,more » the first of a series, concentrates on the observations and emission-line measurements obtained by integrating along the entire spatial extent of the slit. We derived ionic and total elemental abundances for the seven PNs with the strongest UV line detections (IC 2165, IC 3568, NGC 2440, NGC 3242, NGC 5315, NGC 5882, and NGC 7662). We compare these new results with other recent studies of the nebulae and discuss the relative merits of deriving the total elemental abundances of C, N, and O using ionization correction factors (ICFs) versus summed abundances. For the seven PNs with the best UV line detections, we conclude that summed abundances from direct diagnostics of ions with measurable UV lines give the most accurate values for the total elemental abundances of C and N (although ICF abundances often produced good results for C). In some cases where significant discrepancies exist between our abundances and those from other studies, we show that the differences can often be attributed to their use of fluxes that are not co-spatial. Finally, we examined C/O and N/O versus O/H and He/H in well-observed Galactic, LMC, and SMC PNs and found that highly accurate abundances are essential for properly inferring elemental yields from their progenitor stars. Future papers will discuss photoionization modeling of our observations, of both the integrated spectra and spatial variations of the UV versus optical lines along the STIS slit lengths, which are unique to our observations.« less

First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water

DOE PAGES

Fetisov, Evgenii O.; Harwood, David B.; Kuo, I-Feng William; ...

2017-12-07

First-principles molecular dynamics simulations in the canonical ensemble at temperatures of 333 and 363 K and at the corresponding experimental densities are carried out to investigate the behavior of the 1:2 choline chloride/urea (reline) deep eutectic solvent and its equimolar mixture with water. Analysis of atom–atom radial and spatial distribution functions and of the H-bond network reveals the microheterogeneous structure of these complex liquid mixtures. In neat reline, the structure is governed by strong H-bonds of the trans- and cis-H atoms of urea to the chloride ion. In hydrous reline, water competes for the anions, and the H atoms ofmore » urea have similar propensities to bond to the chloride ions and the O atoms of urea and water. Finally, the vibrational spectra exhibit relatively broad peaks reflecting the heterogeneity of the environment. Although the 100 ps trajectories allow only for a qualitative assessment of transport properties, the simulations indicate that water is more mobile than the other species and its addition also fosters faster motion of urea.« less

Inelastic vibrational bulk and surface losses of swift electrons in ionic nanostructures

NASA Astrophysics Data System (ADS)

Hohenester, Ulrich; Trügler, Andreas; Batson, Philip E.; Lagos, Maureen J.

2018-04-01

In a recent paper [Lagos et al., Nature (London) 543, 533 (2017), 10.1038/nature21699] we have used electron energy loss spectroscopy with sub-10 meV energy and atomic spatial resolution to map optical and acoustic, bulk and surface vibrational modes in magnesium oxide nanocubes. We found that a local dielectric description works well for the simulation of aloof geometries, similar to related work for surface plasmons and surface plasmon polaritons, while for intersecting geometries such a description fails to reproduce the rich spectral features associated with excitation of bulk acoustic and optical phonons. To account for scatterings with a finite momentum exchange, in this paper we investigate molecular and lattice dynamics simulations of bulk losses in magnesium-oxide nanocubes using a rigid-ion description and investigate the loss spectra for intersecting electron beams. From our analysis we can evaluate the capability of electron energy loss spectroscopy for the investigation of phonon modes at the nanoscale, and we discuss shortcomings of our simplified approach as well as directions for future investigations.

Numerical investigations of potential systematic uncertainties in iron opacity measurements at solar interior temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagayama, T.; Bailey, J. E.; Loisel, G. P.

Iron opacity calculations presently disagree with measurements at an electron temperature of ~180–195 eV and an electron density of (2–4)×10 22cm –3, conditions similar to those at the base of the solar convection zone. The measurements use x rays to volumetrically heat a thin iron sample that is tamped with low-Z materials. The opacity is inferred from spectrally resolved x-ray transmission measurements. Plasma self-emission, tamper attenuation, and temporal and spatial gradients can all potentially cause systematic errors in the measured opacity spectra. In this article we quantitatively evaluate these potential errors with numerical investigations. The analysis exploits computer simulations thatmore » were previously found to reproduce the experimentally measured plasma conditions. The simulations, combined with a spectral synthesis model, enable evaluations of individual and combined potential errors in order to estimate their potential effects on the opacity measurement. Lastly, the results show that the errors considered here do not account for the previously observed model-data discrepancies.« less

The Benefits of Sample Return: Connecting Apollo Soils and Diviner Lunar Radiometer Remote Sensing Data

NASA Technical Reports Server (NTRS)

Greenhagen, B. T.; Donaldson-Hanna, K. L.; Thomas, I. R.; Bowles, N. E.; Allen, C. C.; Pieters, C. M.; Paige, D. A.

2014-01-01

The Diviner Lunar Radiometer, onboard NASA's Lunar Reconnaissance Orbiter, has produced the first global, high resolution, thermal infrared observations of an airless body. The Moon, which is the most accessible member of this most abundant class of solar system objects, is also the only body for which we have extraterrestrial samples with known spatial context. Here we present the results of a comprehensive study to reproduce an accurate simulated lunar environment, evaluate the most appropriate sample and measurement conditions, collect thermal infrared spectra of a representative suite of Apollo soils, and correlate them with Diviner observations of the lunar surface. We find that analyses of Diviner observations of individual sampling stations and SLE measurements of returned Apollo soils show good agreement, while comparisons to thermal infrared reflectance under terrestrial conditions do not agree well, which underscores the need for SLE measurements and validates the Diviner compositional dataset. Future work includes measurement of additional soils in SLE and cross comparisons with measurements in JPL Simulated Airless Body Emission Laboratory (SABEL).

Numerical investigations of potential systematic uncertainties in iron opacity measurements at solar interior temperatures

DOE PAGES

Nagayama, T.; Bailey, J. E.; Loisel, G. P.; ...

2017-06-26

Iron opacity calculations presently disagree with measurements at an electron temperature of ~180–195 eV and an electron density of (2–4)×10 22cm –3, conditions similar to those at the base of the solar convection zone. The measurements use x rays to volumetrically heat a thin iron sample that is tamped with low-Z materials. The opacity is inferred from spectrally resolved x-ray transmission measurements. Plasma self-emission, tamper attenuation, and temporal and spatial gradients can all potentially cause systematic errors in the measured opacity spectra. In this article we quantitatively evaluate these potential errors with numerical investigations. The analysis exploits computer simulations thatmore » were previously found to reproduce the experimentally measured plasma conditions. The simulations, combined with a spectral synthesis model, enable evaluations of individual and combined potential errors in order to estimate their potential effects on the opacity measurement. Lastly, the results show that the errors considered here do not account for the previously observed model-data discrepancies.« less

Visualization of the spatial and spectral signals of orb-weaving spiders, Nephila pilipes, through the eyes of a honeybee.

PubMed

Chiao, Chuan-Chin; Wu, Wen-Yen; Chen, Sheng-Hui; Yang, En-Cheng

2009-07-01

It is well known that the honeybee has good color vision. However, the spectral range in which the bee can see is different from that of the human eye. To study how bees view their world of colors, one has to see through the eyes of the bee, not the eyes of a human. A conventional way to examine the color signals that animals can detect is to measure the surface reflectance spectra and compute the quantum catches of each photoreceptor type based on its known spectral sensitivity. Color signal and color contrast are then determined from the loci of these quantum catches in the color space. While the point-by-point measurements of the reflectance spectra using a standard spectrometer have yielded a significant amount of data for analyzing color signals, the lack of spatial information and low sampling efficiency constrain their applications. Using a special filter coating technique, a set of filters with transmission spectra that were closely matched to the bee's sensitivity spectra of three photoreceptor types (UV, blue, and green) was custom made. By placing these filters in front of a UV/VIS-sensitive CCD camera and acquiring images sequentially, we could collect images of a bee's receptor with only three shots. This allowed a direct visualization of how bees view their world in a pseudo-color RGB display. With this imaging system, spatial and spectral signals of the orb-weaving spider, Nephila pilipes, were recorded, and color contrast images corresponding to the bee's spatial resolution were constructed and analyzed. The result not only confirmed that the color markings of N. pilipes are of high chromatic contrast to the eyes of a bee, but it also indicated that the spatial arrangement of these markings resemble flower patterns which may attract bees to visit them. Thus, it is likely that the orb-weaving spider (N. pilipes) deploys a similar strategy to that of the Australian crab spider (Thomisus spectabilis) to exploit the bee's pre-existing preference for flowers with color patterning.

Probabilistic load simulation: Code development status

NASA Astrophysics Data System (ADS)

Newell, J. F.; Ho, H.

1991-05-01

The objective of the Composite Load Spectra (CLS) project is to develop generic load models to simulate the composite load spectra that are included in space propulsion system components. The probabilistic loads thus generated are part of the probabilistic design analysis (PDA) of a space propulsion system that also includes probabilistic structural analyses, reliability, and risk evaluations. Probabilistic load simulation for space propulsion systems demands sophisticated probabilistic methodology and requires large amounts of load information and engineering data. The CLS approach is to implement a knowledge based system coupled with a probabilistic load simulation module. The knowledge base manages and furnishes load information and expertise and sets up the simulation runs. The load simulation module performs the numerical computation to generate the probabilistic loads with load information supplied from the CLS knowledge base.

Development of PARMA: PHITS-based analytical radiation model in the atmosphere.

PubMed

Sato, Tatsuhiko; Yasuda, Hiroshi; Niita, Koji; Endo, Akira; Sihver, Lembit

2008-08-01

Estimation of cosmic-ray spectra in the atmosphere has been essential for the evaluation of aviation doses. We therefore calculated these spectra by performing Monte Carlo simulation of cosmic-ray propagation in the atmosphere using the PHITS code. The accuracy of the simulation was well verified by experimental data taken under various conditions, even near sea level. Based on a comprehensive analysis of the simulation results, we proposed an analytical model for estimating the cosmic-ray spectra of neutrons, protons, helium ions, muons, electrons, positrons and photons applicable to any location in the atmosphere at altitudes below 20 km. Our model, named PARMA, enables us to calculate the cosmic radiation doses rapidly with a precision equivalent to that of the Monte Carlo simulation, which requires much more computational time. With these properties, PARMA is capable of improving the accuracy and efficiency of the cosmic-ray exposure dose estimations not only for aircrews but also for the public on the ground.

Experimental benchmark for an improved simulation of absolute soft-x-ray emission from polystyrene targets irradiated with the Nike laser.

PubMed

Weaver, J L; Busquet, M; Colombant, D G; Mostovych, A N; Feldman, U; Klapisch, M; Seely, J F; Brown, C; Holland, G

2005-02-04

Absolutely calibrated, time-resolved spectral intensity measurements of soft-x-ray emission (hnu approximately 0.1-1.0 keV) from laser-irradiated polystyrene targets are compared to radiation-hydrodynamic simulations that include our new postprocessor, Virtual Spectro. This new capability allows a unified, detailed treatment of atomic physics and radiative transfer in nonlocal thermodynamic equilibrium conditions for simple spectra from low-Z materials as well as complex spectra from high-Z materials. The excellent agreement (within a factor of approximately 1.5) demonstrates the powerful predictive capability of the codes for the complex conditions in the ablating plasma. A comparison to data with high spectral resolution (E/deltaE approximately 1000) emphasizes the importance of including radiation coupling in the quantitative simulation of emission spectra.

New composite spectra of Mars, 0.4-5.7 μm

USGS Publications Warehouse

Erard, Stephane; Calvin, Wendy M.

1997-01-01

About 15 areas were observed in the equatorial regions of Mars by the infrared spectrometers IRS (Mariner 6 and 7) and ISM (Phobos-2). The comparison between the spectra shows a remarkable consistency between two data sets acquired 20 years apart and calibrated independently. This similarity demonstrates the accuracy of ISM calibration above 2 μm, except for a possible stray light contribution above 2.6 μm, on the order of ∼1–2% of the solar flux at 2.7 μm. Most differences in spectral shapes are related to differences in spectral/spatial resolution and viewing geometries. No important variation in surface properties is detected, except for a spot in southern Arabia Terra which has a much deeper hydration feature in IRS spectra; differences in viewing geometries and spatial resolutions do not seem to account for this difference that could result from shifting or dehydration of surface materials. Composite spectra of several types of bright and dark materials are computed by modeling the thermal emission and are completed with telescopic spectra in the visible range. Modeled reflectance in the 3.0–5.7 μm range is consistent with basalts and palagonites. The bright regions and analog palagonite spectra are different from hematite in this range, but resemble several phyllosilicates. We infer that (1) although hematite dominates the spectra in the 0.4- to 2.5-μm range, the silicate-clay host is spectrally active beyond 3 μm and can be identified from this domain; (2) phyllosilicates such as montmorillonite or smectite may be abundant components of the martian soils, although the domain below 3 μm lacks the characteristic features of the most usual terrestrial clay minerals.

3D Spatial and Spectral Fusion of Terrestrial Hyperspectral Imagery and Lidar for Hyperspectral Image Shadow Restoration Applied to a Geologic Outcrop

NASA Astrophysics Data System (ADS)

Hartzell, P. J.; Glennie, C. L.; Hauser, D. L.; Okyay, U.; Khan, S.; Finnegan, D. C.

2016-12-01

Recent advances in remote sensing technology have expanded the acquisition and fusion of active lidar and passive hyperspectral imagery (HSI) from an exclusively airborne technique to terrestrial modalities. This enables high resolution 3D spatial and spectral quantification of vertical geologic structures for applications such as virtual 3D rock outcrop models for hydrocarbon reservoir analog analysis and mineral quantification in open pit mining environments. In contrast to airborne observation geometry, the vertical surfaces observed by horizontal-viewing terrestrial HSI sensors are prone to extensive topography-induced solar shadowing, which leads to reduced pixel classification accuracy or outright removal of shadowed pixels from analysis tasks. Using a precisely calibrated and registered offset cylindrical linear array camera model, we demonstrate the use of 3D lidar data for sub-pixel HSI shadow detection and the restoration of the shadowed pixel spectra via empirical methods that utilize illuminated and shadowed pixels of similar material composition. We further introduce a new HSI shadow restoration technique that leverages collocated backscattered lidar intensity, which is resistant to solar conditions, obtained by projecting the 3D lidar points through the HSI camera model into HSI pixel space. Using ratios derived from the overlapping lidar laser and HSI wavelengths, restored shadow pixel spectra are approximated using a simple scale factor. Simulations of multiple lidar wavelengths, i.e., multi-spectral lidar, indicate the potential for robust HSI spectral restoration that is independent of the complexity and costs associated with rigorous radiometric transfer models, which have yet to be developed for horizontal-viewing terrestrial HSI sensors. The spectral restoration performance is quantified through HSI pixel classification consistency between full sun and partial sun exposures of a single geologic outcrop.

Quantification of GC-biased gene conversion in the human genome

PubMed Central

Glémin, Sylvain; Arndt, Peter F.; Messer, Philipp W.; Petrov, Dmitri; Galtier, Nicolas; Duret, Laurent

2015-01-01

Much evidence indicates that GC-biased gene conversion (gBGC) has a major impact on the evolution of mammalian genomes. However, a detailed quantification of the process is still lacking. The strength of gBGC can be measured from the analysis of derived allele frequency spectra (DAF), but this approach is sensitive to a number of confounding factors. In particular, we show by simulations that the inference is pervasively affected by polymorphism polarization errors and by spatial heterogeneity in gBGC strength. We propose a new general method to quantify gBGC from DAF spectra, incorporating polarization errors, taking spatial heterogeneity into account, and jointly estimating mutation bias. Applying it to human polymorphism data from the 1000 Genomes Project, we show that the strength of gBGC does not differ between hypermutable CpG sites and non-CpG sites, suggesting that in humans gBGC is not caused by the base-excision repair machinery. Genome-wide, the intensity of gBGC is in the nearly neutral area. However, given that recombination occurs primarily within recombination hotspots, 1%–2% of the human genome is subject to strong gBGC. On average, gBGC is stronger in African than in non-African populations, reflecting differences in effective population sizes. However, due to more heterogeneous recombination landscapes, the fraction of the genome affected by strong gBGC is larger in non-African than in African populations. Given that the location of recombination hotspots evolves very rapidly, our analysis predicts that, in the long term, a large fraction of the genome is affected by short episodes of strong gBGC. PMID:25995268

Metallic-thin-film instability with spatially correlated thermal noise.

PubMed

Diez, Javier A; González, Alejandro G; Fernández, Roberto

2016-01-01

We study the effects of stochastic thermal fluctuations on the instability of the free surface of a flat liquid metallic film on a solid substrate. These fluctuations are represented by a stochastic noise term added to the deterministic equation for the film thickness within the long-wave approximation. Unlike the case of polymeric films, we find that this noise, while remaining white in time, must be colored in space, at least in some regimes. The corresponding noise term is characterized by a nonzero correlation length, ℓ_{c}, which, combined with the size of the system, leads to a dimensionless parameter β that accounts for the relative importance of the spatial correlation (β∼ℓ_{c}^{-1}). We perform the linear stability analysis (LSA) of the film both with and without the noise term and find that for ℓ_{c} larger than some critical value (depending on the system size), the wavelength of the peak of the spectrum is larger than that corresponding to the deterministic case, while for smaller ℓ_{c} this peak corresponds to smaller wavelength than the latter. Interestingly, whatever the value of ℓ_{c}, the peak always approaches the deterministic one for larger times. We compare LSA results with the numerical simulations of the complete nonlinear problem and find a good agreement in the power spectra for early times at different values of β. For late times, we find that the stochastic LSA predicts well the position of the dominant wavelength, showing that nonlinear interactions do not modify the trends of the early linear stages. Finally, we fit the theoretical spectra to experimental data from a nanometric laser-melted copper film and find that at later times, the adjustment requires smaller values of β (larger space correlations).

Metallic-thin-film instability with spatially correlated thermal noise

NASA Astrophysics Data System (ADS)

Diez, Javier A.; González, Alejandro G.; Fernández, Roberto

2016-01-01

We study the effects of stochastic thermal fluctuations on the instability of the free surface of a flat liquid metallic film on a solid substrate. These fluctuations are represented by a stochastic noise term added to the deterministic equation for the film thickness within the long-wave approximation. Unlike the case of polymeric films, we find that this noise, while remaining white in time, must be colored in space, at least in some regimes. The corresponding noise term is characterized by a nonzero correlation length, ℓc, which, combined with the size of the system, leads to a dimensionless parameter β that accounts for the relative importance of the spatial correlation (β ˜ℓc-1 ). We perform the linear stability analysis (LSA) of the film both with and without the noise term and find that for ℓc larger than some critical value (depending on the system size), the wavelength of the peak of the spectrum is larger than that corresponding to the deterministic case, while for smaller ℓc this peak corresponds to smaller wavelength than the latter. Interestingly, whatever the value of ℓc, the peak always approaches the deterministic one for larger times. We compare LSA results with the numerical simulations of the complete nonlinear problem and find a good agreement in the power spectra for early times at different values of β . For late times, we find that the stochastic LSA predicts well the position of the dominant wavelength, showing that nonlinear interactions do not modify the trends of the early linear stages. Finally, we fit the theoretical spectra to experimental data from a nanometric laser-melted copper film and find that at later times, the adjustment requires smaller values of β (larger space correlations).

Single-exposure color digital holography

NASA Astrophysics Data System (ADS)

Feng, Shaotong; Wang, Yanhui; Zhu, Zhuqing; Nie, Shouping

2010-11-01

In this paper, we report a method for color image reconstruction by recording only one single multi-wavelength hologram. In the recording process, three lasers of different wavelengths emitting in the red, green and blue regions are used for illuminating on the object and the object diffraction fields will arrive at the hologram plane simultaneously. Three reference beams with different spatial angles will interfere with the corresponding object diffraction fields on the hologram plane, respectively. Finally, a series of sub-holograms incoherently overlapped on the CCD to be recorded as a multi-wavelength hologram. Angular division multiplexing is employed to reference beams so that the spatial spectra of the multiple recordings will be separated in the Fourier plane. In the reconstruction process, the multi-wavelength hologram will be Fourier transformed into its Fourier plane, where the spatial spectra of different wavelengths are separated and can be easily extracted by employing frequency filtering. The extracted spectra are used to reconstruct the corresponding monochromatic complex amplitudes, which will be synthesized to reconstruct the color image. For singleexposure recording technique, it is convenient for applications on the real-time image processing fields. However, the quality of the reconstructed images is affected by speckle noise. How to improve the quality of the images needs for further research.

Cross spectra between temperature and pressure in a constant area duct downstream of a combustor

NASA Technical Reports Server (NTRS)

Miles, J. H.; Wasserbauer, C. A.; Krejsa, E. A.

1983-01-01

The feasibility of measuring pressure temperature cross spectra and coherence and temperature-temperature cross spectra and coherence at spatially separated points along with pressure and temperature auto-spectra in a combustion rig was investigated. The measurements were made near the inlet and exit of a 6.44 m long duct attached to a J-47 combustor. The fuel used was Jet A. The cross spectra and coherence measurements show the pressure and temperature fluctuations correlate best at low frequencies. At the inlet the phenomena controlling the phase relationship between pressure and temperature could not be identified. However, at the duct exit the phase angle of the pressure is related to the phase angle of the temperature by the convected flow time delay.

Laboratory simulation of infrared astrophysical features. Ph.D. Thesis; [emission spectra of comets

NASA Technical Reports Server (NTRS)

Rose, L. A.

1977-01-01

Intermediate resolution emission spectroscopy was used to study a group of 9 terrestrial silicates, 1 synthetic silicate, 6 meteorites and 2 lunar soils; comparisons were made with the intermediate resolution spectra of Comet Kohoutek in order to determine which materials best simulate the 10um astrophysical feature. Mixtures of silicates which would yield spectra matching the spectrum of the comet in the 10um region include: (1) A hydrous layer lattice silicate in combination with a high temperature condensate; (2) an amorphous magnesium silicate in combination with a high temperature condensate and (3) glassy olivine and glassy anorthite in approximately equal proportions.

Chandra/ACIS Spectra of the 30 Doradus Star Forming Region

NASA Astrophysics Data System (ADS)

Townsley, L.; Broos, P.; Feigelson, E.; Burrows, D.; Chu, Y.-H.; Garmire, G.; Griffiths, R.; Maeda, Y.; Tsuboi, Y.

2000-12-01

We present the first high-spatial-resolution X-ray spectra of constituents of the 30 Doradus star-forming region in the Large Magellanic Cloud, obtained with the Advanced CCD Imaging Spectrometer (ACIS) aboard the Chandra X-ray Observatory. Our continuing efforts to remove the spectral effects of CCD charge transfer inefficiency (CTI) due to radiation damage are described. The central cluster of young high-mass stars, R136, is resolved at the arcsecond level by ACIS, allowing spectral analysis of several constituents. Other Wolf-Rayet stars and multiple systems (e.g. R139, R140) are also detected. Spatially-resolved spectra are presented for N157B, the plerion SNR recently shown by X-ray observations to contain a 16-msec pulsar (Marshall et al., ApJ 499, L179). The spectrally soft superbubble structures seen by ROSAT are visible in the Chandra image; a composite spectrum, improved with CTI correction, is presented. Support for this effort was provided by NASA contract NAS8-38252 to Gordon Garmire, the ACIS Principal Investigator.

A simple approach to spectrally resolved fluorescence and bright field microscopy over select regions of interest

PubMed Central

Dahlberg, Peter D.; Boughter, Christopher T.; Faruk, Nabil F.; Hong, Lu; Koh, Young Hoon; Reyer, Matthew A.; Sherani, Aiman; Hammond, Adam T.

2016-01-01

A standard wide field inverted microscope was converted to a spatially selective spectrally resolved microscope through the addition of a polarizing beam splitter, a pair of polarizers, an amplitude-mode liquid crystal-spatial light modulator, and a USB spectrometer. The instrument is capable of simultaneously imaging and acquiring spectra over user defined regions of interest. The microscope can also be operated in a bright-field mode to acquire absorption spectra of micron scale objects. The utility of the instrument is demonstrated on three different samples. First, the instrument is used to resolve three differently labeled fluorescent beads in vitro. Second, the instrument is used to recover time dependent bleaching dynamics that have distinct spectral changes in the cyanobacteria, Synechococcus leopoliensis UTEX 625. Lastly, the technique is used to acquire the absorption spectra of CH3NH3PbBr3 perovskites and measure differences between nanocrystal films and micron scale crystals. PMID:27910631

Field of View Evaluation for Flight Simulators Used in Spatial Disorientation Training

DTIC Science & Technology

2014-01-01

Naval Medical Research Unit Dayton FIELD OF VIEW EVALUATION FOR FLIGHT SIMULATORS USED IN SPATIAL DISORIENTATION TRAINING WILLIAMS, H.P...COVERED (from – to) 2013JUL30 to 2014JUN30 4. TITLE Field of View Evaluation for Flight Simulators Used in Spatial Disorientation Training 5a...simulator systems as well, and implications and recommendations for SD training are discussed. 3 Field of View Evaluation for Flight Simulators

Molecular dynamic simulations of N2-broadened methane line shapes and comparison with experiments

NASA Astrophysics Data System (ADS)

Le, Tuong; Doménech, José-Luis; Lepère, Muriel; Tran, Ha

2017-03-01

Absorption spectra of methane transitions broadened by nitrogen have been calculated for the first time using classical molecular dynamic simulations. For that, the time evolution of the auto-correlation function of the dipole moment vector, assumed along a C-H axis, was computed using an accurate site-site intermolecular potential for CH4-N2. Quaternion coordinates were used to treat the rotation of the molecules. A requantization procedure was applied to the classical rotation and spectra were then derived as the Fourier-Laplace transform of the auto-correlation function. These computed spectra were compared with experimental ones recorded with a tunable diode laser and a difference-frequency laser spectrometer. Specifically, nine isolated methane lines broadened by nitrogen, belonging to various vibrational bands and having rotational quantum numbers J from 0 to 9, were measured at room temperature and at several pressures from 20 to 945 mbar. Comparisons between measured and calculated spectra were made through their fits using the Voigt profile. The results show that ab initio calculated spectra reproduce with very high fidelity non-Voigt effects on the measurements and that classical molecular dynamic simulations can be used to predict spectral shapes of isolated lines of methane perturbed by nitrogen.

First-principles study of the infrared spectra of the ice Ih (0001) surface

DOE PAGES

Pham, T. Anh; Huang, P.; Schwegler, E.; ...

2012-08-22

Here, we present a study of the infrared (IR) spectra of the (0001) deuterated ice surface based on first-principles molecular dynamics simulations. The computed spectra show a good agreement with available experimental IR measurements. We identified the bonding configurations associated with specific features in the spectra, allowing us to provide a detailed interpretation of IR signals. We computed the spectra of several proton ordered and disordered models of the (0001) surface of ice, and we found that IR spectra do not appear to be a sensitive probe of the microscopic arrangement of protons at ice surfaces.

Simulation of gamma-ray spectra for a variety of user-specified detector designs

NASA Technical Reports Server (NTRS)

Rester, A. C., Jr.

1994-01-01

The gamma-ray spectrum simulation program BSIMUL was designed to allow the operator to follow the path of a gamma-ray through a detector, shield and collimator whose dimensions are entered by the operator. It can also be used to simulate spectra that would be generated by a detector. Several improvements have been made to the program within the last few months. The detector, shield and collimator dimensions can now be entered through an interactive menu whose options are discussed below. In addition, spectra containing more than one gamma-ray energy can now be generated with the menu - for isotopes listed in the program. Adding isotopes to the main routine is also quite easy. Subroutines have been added to enable the operator to specify the material and dimensions of a collimator. This report details the progress made in simulating gamma-ray spectra for a variety of user-specified detector designs. In addition, a short discussion of work done in the related areas of pulse shape analysis and the spectral analysis is included. The pulse shape analysis and spectral analysis work is being performed pursuant to the requirements of contract F-94-C-0006, for the Advanced Research Projects Agency and the U.S. Air Force.

Spin-correlated doublet pairs as intermediate states in charge separation processes

NASA Astrophysics Data System (ADS)

Kraffert, Felix; Behrends, Jan

2017-10-01

Spin-correlated charge-carrier pairs play a crucial role as intermediate states in charge separation both in natural photosynthesis as well as in solar cells. Using transient electron paramagnetic resonance (trEPR) spectroscopy in combination with spectral simulations, we study spin-correlated polaron pairs in polymer:fullerene blends as organic solar cells materials. The semi-analytical simulations presented here are based on the well-established theoretical description of spin-correlated radical pairs in biological systems, however, explicitly considering the disordered nature of polymer:fullerene blends. The large degree of disorder leads to the fact that many different relative orientations between both polarons forming the spin-correlated pairs have to be taken into account. This has important implications for the spectra, which differ significantly from those of spin-correlated radical pairs with a fixed relative orientation. We systematically study the influence of exchange and dipolar couplings on the trEPR spectra and compare the simulation results to measured X- and Q-band trEPR spectra. Our results demonstrate that assuming dipolar couplings alone does not allow us to reproduce the experimental spectra. Due to the rather delocalised nature of polarons in conjugated organic semiconductors, a significant isotropic exchange coupling needs to be included to achieve good agreement between experiments and simulations.

Measuring cloud thermodynamic phase with shortwave infrared imaging spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, David R.; McCubbin, Ian; Gao, Bo Cai

Shortwave Infrared imaging spectroscopy enables accurate remote mapping of cloud thermodynamic phase at high spatial resolution. We describe a measurement strategy to exploit signatures of liquid and ice absorption in cloud top apparent reflectance spectra from 1.4 to 1.8 μm. This signal is generally insensitive to confounding factors such as solar angles, view angles, and surface albedo. We first evaluate the approach in simulation and then apply it to airborne data acquired in the Calwater-2/ACAPEX campaign of Winter 2015. Here NASA’s “Classic” Airborne Visible Infrared Imaging Spectrometer (AVIRIS-C) remotely observed diverse cloud formations while the U.S. Department of Energy ARMmore » Aerial Facility G-1 aircraft measured cloud integral and microphysical properties in situ. Finally, the coincident measurements demonstrate good separation of the thermodynamic phases for relatively homogeneous clouds.« less

ML-Space: Hybrid Spatial Gillespie and Particle Simulation of Multi-Level Rule-Based Models in Cell Biology.

PubMed

Bittig, Arne T; Uhrmacher, Adelinde M

2017-01-01

Spatio-temporal dynamics of cellular processes can be simulated at different levels of detail, from (deterministic) partial differential equations via the spatial Stochastic Simulation algorithm to tracking Brownian trajectories of individual particles. We present a spatial simulation approach for multi-level rule-based models, which includes dynamically hierarchically nested cellular compartments and entities. Our approach ML-Space combines discrete compartmental dynamics, stochastic spatial approaches in discrete space, and particles moving in continuous space. The rule-based specification language of ML-Space supports concise and compact descriptions of models and to adapt the spatial resolution of models easily.

Turbulence spectra in the noise source regions of the flow around complex surfaces

NASA Technical Reports Server (NTRS)

Olsen, W. A.; Boldman, D. R.

1983-01-01

The complex turbulent flow around three complex surfaces was measured in detail with a hot wire. The measured data include extensive spatial surveys of the mean velocity and turbulence intensity and measurements of the turbulence spectra and scale length at many locations. The publication of the turbulence data is completed by reporting a summary of the turbulence spectra that were measured within the noise source locations of the flow. The results suggest some useful simplifications in modeling the very complex turbulent flow around complex surfaces for aeroacoustic predictive models. The turbulence spectra also show that noise data from scale models of moderate size can be accurately scaled up to full size.

Potential of the multispectral synergism for observing ozone pollution combining measurements of IASI-NG and UVNS onboard EPS-SG

NASA Astrophysics Data System (ADS)

Costantino, Lorenzo; Cuesta, Juan; Emili, Emanuele; Foret, Gilles; Dufour, Gaëlle; Eremenko, Maxim; Chailleux, Yohann; Beekmann, Matthias; Flaud, Jean-Marie

2016-04-01

Current and future satellite observations offer a great potential for monitoring air quality on daily and global basis. However, measurements from currently in orbit sensors offer a limited capacity to probe surface concentrations of gaseous pollutants such as tropospheric ozone. Using single-band approaches based on IASI spaceborne thermal infrared measurements, only ozone down to the lower troposphere (3-4 km of altitude at lowest) may be observed (Eremenko et al., 2008). A recent multispectral method combining IASI and GOME-2 (both onboard MetOp satellites) spectra, respectively from the IR and UV, has shown enhanced sensitivity for probing ozone at the lowermost troposphere, but with maximum sensitivity around 2 km at lowest (Cuesta et al., 2013). Future spatial missions will be launched in the upcoming years, such as EPS-SG, carrying new generation sensors like IASI-NG and UVNS that will enhance the capacity to observe ozone pollution, and particularly when combining them through a multispectral synergism. This work presents an analysis of the potential of the multispectral synergism of IASI-NG and UVNS future spaceborne measurements for observing ozone pollution, performed in the framework of SURVEYOZON project (funded by the French Space Agency, CNES). For this, we develop a simulator of synthetic multispectral retrievals or pseudo-observations (referred as OSSE, Observing System Simulation Experiment) derived from IASI-NG+UVNS that will be compared to those from IASI+GOME2. In the first step of the OSSE, we create a pseudo-reality with simulations from the chemical-transport model MOCAGE (provided by CERFACS laboratory), where real O3 data from IASI and surface network stations have been assimilated for a realistic representation of ozone variability at the surface and the free troposphere. We focus on the high pollution event occurred in Europe on 10 July 2010. We use the coupled algorithms KOPRA+VLIDORT to simulate the spectra emitted, scattered and absorbed by the surface and atmospheric components and simulate the spectral measurements of IASI and GOME2. These spectra as used to retrieve O3 profiles that are then compared with the pseudo-reality. These pseudo-observations enable us to estimate the performances and associated errors of the innovative multispectral methodology implemented with IASI-NG (with finer spectral resolution and lower noise than IASI) and UVNS (with lower noise and finer horizontal resolution than GOME-2). In a second step, these pseudo-observations will be used to quantify the improvement in regional air pollution forecasts, when assimilating this new multispectral O3 product in a second chemical transport model (CHIMERE) independent from MOCAGE.

Spatio-energetic cross talk in photon counting detectors: Detector model and correlated Poisson data generator.

PubMed

Taguchi, Katsuyuki; Polster, Christoph; Lee, Okkyun; Stierstorfer, Karl; Kappler, Steffen

2016-12-01

An x-ray photon interacts with photon counting detectors (PCDs) and generates an electron charge cloud or multiple clouds. The clouds (thus, the photon energy) may be split between two adjacent PCD pixels when the interaction occurs near pixel boundaries, producing a count at both of the pixels. This is called double-counting with charge sharing. (A photoelectric effect with K-shell fluorescence x-ray emission would result in double-counting as well). As a result, PCD data are spatially and energetically correlated, although the output of individual PCD pixels is Poisson distributed. Major problems include the lack of a detector noise model for the spatio-energetic cross talk and lack of a computationally efficient simulation tool for generating correlated Poisson data. A Monte Carlo (MC) simulation can accurately simulate these phenomena and produce noisy data; however, it is not computationally efficient. In this study, the authors developed a new detector model and implemented it in an efficient software simulator that uses a Poisson random number generator to produce correlated noisy integer counts. The detector model takes the following effects into account: (1) detection efficiency; (2) incomplete charge collection and ballistic effect; (3) interaction with PCDs via photoelectric effect (with or without K-shell fluorescence x-ray emission, which may escape from the PCDs or be reabsorbed); and (4) electronic noise. The correlation was modeled by using these two simplifying assumptions: energy conservation and mutual exclusiveness. The mutual exclusiveness is that no more than two pixels measure energy from one photon. The effect of model parameters has been studied and results were compared with MC simulations. The agreement, with respect to the spectrum, was evaluated using the reduced χ 2 statistics or a weighted sum of squared errors, χ red 2 (≥1), where χ red 2 =1 indicates a perfect fit. The model produced spectra with flat field irradiation that qualitatively agree with previous studies. The spectra generated with different model and geometry parameters allowed for understanding the effect of the parameters on the spectrum and the correlation of data. The agreement between the model and MC data was very strong. The mean spectra with 90 keV and 140 kVp agreed exceptionally well: χ red 2 values were 1.049 with 90 keV data and 1.007 with 140 kVp data. The degrees of cross talk (in terms of the relative increase from single pixel irradiation to flat field irradiation) were 22% with 90 keV and 19% with 140 kVp for MC simulations, while they were 21% and 17%, respectively, for the model. The covariance was in strong agreement qualitatively, although it was overestimated. The noisy data generation was very efficient, taking less than a CPU minute as opposed to CPU hours for MC simulators. The authors have developed a novel, computationally efficient PCD model that takes into account double-counting and resulting spatio-energetic correlation between PCD pixels. The MC simulation validated the accuracy.

Energy spectra of X-ray clusters of galaxies

NASA Technical Reports Server (NTRS)

Avni, Y.

1976-01-01

A procedure for estimating the ranges of parameters that describe the spectra of X-rays from clusters of galaxies is presented. The applicability of the method is proved by statistical simulations of cluster spectra; such a proof is necessary because of the nonlinearity of the spectral functions. Implications for the spectra of the Perseus, Coma, and Virgo clusters are discussed. The procedure can be applied in more general problems of parameter estimation.

Scaling Properties of Particle Density Fields Formed in Simulated Turbulent Flows

NASA Technical Reports Server (NTRS)

Hogan, Robert C.; Cuzzi, Jeffrey N.; Dobrovolskis, Anthony R.; DeVincenzi, Donald (Technical Monitor)

1998-01-01

Direct numerical simulations (DNS) of particle concentrations in fully developed 3D turbulence were carried out in order to study the nonuniform structure of the particle density field. Three steady-state turbulent fluid fields with Taylor microscale Reynolds numbers (Re(sub lambda)) of 40, 80 and 140 were generated by solving the Navier-Stokes equations with pseudospectral methods. Large scale forcing was used to drive the turbulence and maintain temporal stationarity. The response of the particles to the fluid was parameterized by the particle Stokes number St, defined as the ratio of the particle's stopping time to the mean period of eddies on the Kolmogorov scale (eta). In this paper, we consider only passive particles optimally coupled to these eddies (St approx. = 1) because of their tendency to concentrate more than particles with lesser or greater St values. The trajectories of up to 70 million particles were tracked in the equilibrated turbulent flows until the particle concentration field reached a statistically stationary state. The nonuniform structure of the concentration fields was characterized by the multifractal singularity spectrum, f(alpha), derived from measures obtained after binning particles into cells ranging from 2(eta) to 15(eta) in size. We observed strong systematic variations of f(alpha) across this scale range in all three simulations and conclude that the particle concentration field is not statistically self similar across the scale range explored. However, spectra obtained at the 2(eta), 4(eta), and 8(eta) scales of each flow case were found to be qualitatively similar. This result suggests that the local structure of the particle concentration field may be flow-Independent. The singularity spectra found for 2n-sized cells were used to predict concentration distributions in good agreement with those obtained directly from the particle data. This Singularity spectrum has a shape similar to the analogous spectrum derived for the inertial-range energy dissipation fields of experimental turbulent flows at Re(sub lambda) = 110 and 1100. Based on this agreement, and the expectation that both dissipation and particle concentration are controlled by the same cascade process, we hypothesize that singularity spectra similar to the ones found in this work provide a good characterization of the spatially averaged statistical properties of preferentially concentrated particles in higher Re(sub lambda) turbulent flows.

Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach

NASA Astrophysics Data System (ADS)

Xiong, Tao; Włodarczyk, Radosław; Gallandi, Lukas; Körzdörfer, Thomas; Saalfrank, Peter

2018-01-01

Vibrationally resolved lowest-energy bands of the photoelectron spectra (PES) of adamantane, diamantane, and urotropine were simulated by a time-dependent correlation function approach within the harmonic approximation. Geometries and normal modes for neutral and cationic molecules were obtained from B3LYP hybrid density functional theory (DFT). It is shown that the simulated spectra reproduce the experimentally observed vibrational finestructure (or its absence) quite well. Origins of the finestructure are discussed and related to recurrences of autocorrelation functions and dominant vibrations. Remaining quantitative and qualitative errors of the DFT-derived PES spectra refer to (i) an overall redshift by ˜0.5 eV and (ii) the absence of satellites in the high-energy region of the spectra. The former error is shown to be due to the neglect of many-body corrections to ordinary Kohn-Sham methods, while the latter has been argued to be due to electron-nuclear couplings beyond the Born-Oppenheimer approximation [Gali et al., Nat. Commun. 7, 11327 (2016)].

Structural elucidation of direct analysis in real time ionized nerve agent simulants with infrared multiple photon dissociation spectroscopy.

PubMed

Rummel, Julia L; Steill, Jeffrey D; Oomens, Jos; Contreras, Cesar S; Pearson, Wright L; Szczepanski, Jan; Powell, David H; Eyler, John R

2011-06-01

Infrared multiple photon dissociation (IRMPD) was used to generate vibrational spectra of ions produced with a direct analysis in real time (DART) ionization source coupled to a 4.7 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The location of protonation on the nerve agent simulants diisopropyl methylphosphonate (DIMP) and dimethyl methylphosphonate (DMMP) was studied while solutions of the compounds were introduced for extended periods of time with a syringe pump. Theoretical vibrational spectra were generated with density functional theory calculations. Visual comparison of experimental mid-IR IRMPD spectra and theoretical spectra could not establish definitively if a single structure or a mixture of conformations was present for the protonated parent of each compound. However, theoretical calculations, near-ir IRMPD spectra, and frequency-to-frequency and statistical comparisons indicated that the protonation site for both DIMP and DMMP was predominantly, if not exclusively, the phosphonyl oxygen instead of one of the oxygen atoms with only single bonds.

Simulated infrared spectra of triflic acid during proton dissociation.

PubMed

Laflamme, Patrick; Beaudoin, Alexandre; Chapaton, Thomas; Spino, Claude; Soldera, Armand

2012-05-05

Vibrational analysis of triflic acid (TfOH) at different water uptakes was conducted. This molecule mimics the sulfonate end of the Nafion side-chain. As the proton leaves the sulfonic acid group, structural changes within the Nafion side-chain take place. They are revealed by signal shifts in the infrared spectrum. Molecular modeling is used to follow structural modifications that occur during proton dissociation. To confirm the accuracy of the proposed structures, infrared spectra were computed via quantum chemical modeling based on density functional theory. The requirement to use additional diffuse functions in the basis set is discussed. Comparison between simulated infrared spectra of 1 and 2 acid molecules with different water contents and experimental data was performed. An accurate description of infrared spectra for systems containing 2 TfOH was obtained. Copyright © 2012 Wiley Periodicals, Inc.

Mental simulation of routes during navigation involves adaptive temporal compression

PubMed Central

Arnold, Aiden E.G.F.; Iaria, Giuseppe; Ekstrom, Arne D.

2016-01-01

Mental simulation is a hallmark feature of human cognition, allowing features from memories to be flexibly used during prospection. While past studies demonstrate the preservation of real-world features such as size and distance during mental simulation, their temporal dynamics remains unknown. Here, we compare mental simulations to navigation of routes in a large-scale spatial environment to test the hypothesis that such simulations are temporally compressed in an adaptive manner. Our results show that simulations occurred at 2.39x the speed it took to navigate a route, increasing in compression (3.57x) for slower movement speeds. Participant self-reports of vividness and spatial coherence of simulations also correlated strongly with simulation duration, providing an important link between subjective experiences of simulated events and how spatial representations are combined during prospection. These findings suggest that simulation of spatial events involve adaptive temporal mechanisms, mediated partly by the fidelity of memories used to generate the simulation. PMID:27568586

Using spatial principles to optimize distributed computing for enabling the physical science discoveries

PubMed Central

Yang, Chaowei; Wu, Huayi; Huang, Qunying; Li, Zhenlong; Li, Jing

2011-01-01

Contemporary physical science studies rely on the effective analyses of geographically dispersed spatial data and simulations of physical phenomena. Single computers and generic high-end computing are not sufficient to process the data for complex physical science analysis and simulations, which can be successfully supported only through distributed computing, best optimized through the application of spatial principles. Spatial computing, the computing aspect of a spatial cyberinfrastructure, refers to a computing paradigm that utilizes spatial principles to optimize distributed computers to catalyze advancements in the physical sciences. Spatial principles govern the interactions between scientific parameters across space and time by providing the spatial connections and constraints to drive the progression of the phenomena. Therefore, spatial computing studies could better position us to leverage spatial principles in simulating physical phenomena and, by extension, advance the physical sciences. Using geospatial science as an example, this paper illustrates through three research examples how spatial computing could (i) enable data intensive science with efficient data/services search, access, and utilization, (ii) facilitate physical science studies with enabling high-performance computing capabilities, and (iii) empower scientists with multidimensional visualization tools to understand observations and simulations. The research examples demonstrate that spatial computing is of critical importance to design computing methods to catalyze physical science studies with better data access, phenomena simulation, and analytical visualization. We envision that spatial computing will become a core technology that drives fundamental physical science advancements in the 21st century. PMID:21444779

Using spatial principles to optimize distributed computing for enabling the physical science discoveries.

PubMed

Yang, Chaowei; Wu, Huayi; Huang, Qunying; Li, Zhenlong; Li, Jing

2011-04-05

Contemporary physical science studies rely on the effective analyses of geographically dispersed spatial data and simulations of physical phenomena. Single computers and generic high-end computing are not sufficient to process the data for complex physical science analysis and simulations, which can be successfully supported only through distributed computing, best optimized through the application of spatial principles. Spatial computing, the computing aspect of a spatial cyberinfrastructure, refers to a computing paradigm that utilizes spatial principles to optimize distributed computers to catalyze advancements in the physical sciences. Spatial principles govern the interactions between scientific parameters across space and time by providing the spatial connections and constraints to drive the progression of the phenomena. Therefore, spatial computing studies could better position us to leverage spatial principles in simulating physical phenomena and, by extension, advance the physical sciences. Using geospatial science as an example, this paper illustrates through three research examples how spatial computing could (i) enable data intensive science with efficient data/services search, access, and utilization, (ii) facilitate physical science studies with enabling high-performance computing capabilities, and (iii) empower scientists with multidimensional visualization tools to understand observations and simulations. The research examples demonstrate that spatial computing is of critical importance to design computing methods to catalyze physical science studies with better data access, phenomena simulation, and analytical visualization. We envision that spatial computing will become a core technology that drives fundamental physical science advancements in the 21st century.

Visuo-spatial ability in colonoscopy simulator training.

PubMed

Luursema, Jan-Maarten; Buzink, Sonja N; Verwey, Willem B; Jakimowicz, J J

2010-12-01

Visuo-spatial ability is associated with a quality of performance in a variety of surgical and medical skills. However, visuo-spatial ability is typically assessed using Visualization tests only, which led to an incomplete understanding of the involvement of visuo-spatial ability in these skills. To remedy this situation, the current study investigated the role of a broad range of visuo-spatial factors in colonoscopy simulator training. Fifteen medical trainees (no clinical experience in colonoscopy) participated in two psycho-metric test sessions to assess four visuo-spatial ability factors. Next, participants trained flexible endoscope manipulation, and navigation to the cecum on the GI Mentor II simulator, for four sessions within 1 week. Visualization, and to a lesser degree Spatial relations were the only visuo-spatial ability factors to correlate with colonoscopy simulator performance. Visualization additionally covaried with learning rate for time on task on both simulator tasks. High Visualization ability indicated faster exercise completion. Similar to other endoscopic procedures, performance in colonoscopy is positively associated with Visualization, a visuo-spatial ability factor characterized by the ability to mentally manipulate complex visuo-spatial stimuli. The complexity of the visuo-spatial mental transformations required to successfully perform colonoscopy is likely responsible for the challenging nature of this technique, and should inform training- and assessment design. Long term training studies, as well as studies investigating the nature of visuo-spatial complexity in this domain are needed to better understand the role of visuo-spatial ability in colonoscopy, and other endoscopic techniques.

CRISM Observations of Water Vapor and Carbon Monoxide

NASA Technical Reports Server (NTRS)

Smith, Michael D.; Wolff, Michael J.; Clancy, R. Todd

2008-01-01

Near-infrared spectra returned by the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM, [1]) on-board the Mars Reconnaissance Orbiter (MRO) contain the clear spectral signature of several atmospheric gases including carbon dioxide (CO2), water vapor (H2O), and carbon monoxide (CO). Here we describe the seasonal and spatial mapping of water vapor and carbon dioxide for one full Martian year using CRISM spectra.

Submesoscale Sea Surface Temperature Variability from UAV and Satellite Measurements

NASA Astrophysics Data System (ADS)

Castro, S. L.; Emery, W. J.; Tandy, W., Jr.; Good, W. S.

2017-12-01

Technological advances in spatial resolution of observations have revealed the importance of short-lived ocean processes with scales of O(1km). These submesoscale processes play an important role for the transfer of energy from the meso- to small scales and for generating significant spatial and temporal intermittency in the upper ocean, critical for the mixing of the oceanic boundary layer. Submesoscales have been observed in sea surface temperatures (SST) from satellites. Satellite SST measurements are spatial averages over the footprint of the satellite. When the variance of the SST distribution within the footprint is small, the average value is representative of the SST over the whole pixel. If the variance is large, the spatial heterogeneity is a source of uncertainty in satellite derived SSTs. Here we show evidence that the submesoscale variability in SSTs at spatial scales of 1km is responsible for the spatial variability within satellite footprints. Previous studies of the spatial variability in SST, using ship-based radiometric data suggested that variability at scales smaller than 1 km is significant and affects the uncertainty of satellite-derived skin SSTs. We examine data collected by a calibrated thermal infrared radiometer, the Ball Experimental Sea Surface Temperature (BESST), flown on a UAV over the Arctic Ocean and compare them with coincident measurements from the MODIS spaceborne radiometer to assess the spatial variability of SST within 1 km pixels. By taking the standard deviation of all the BESST measurements within individual MODIS pixels we show that significant spatial variability exists within the footprints. The distribution of the surface variability measured by BESST shows a peak value of O(0.1K) with 95% of the pixels showing σ < 0.45K. More importantly, high-variability pixels are located at density fronts in the marginal ice zone, which are a primary source of submesoscale intermittency near the surface in the Arctic Ocean. Wavenumber spectra of the BESST SSTs indicate a spectral slope of -2, consistent with the presence of submesoscale processes. Furthermore, not only is the BESST wavenumber spectra able to match the MODIS SST spectra well, but also extends the spectral slope of -2 by 2 decades relative to MODIS, from wavelengths of 8km to 0.08km.

Preliminary observations on differences in the Raman spectra of cancerous and noncancerous cells and connective tissue of human skin

NASA Astrophysics Data System (ADS)

Short, Michael A.; Lui, Harvey; McLean, David I.; Zeng, Haishan; Alajlan, Abdulmajeed; Chen, Michael X.

2005-04-01

A less invasive method of reliably detecting skin cancers is required. Raman spectroscopy is just one of several spectroscopic methods that look promising, but are not yet sufficiently reliable. More information is needed on how and why the Raman spectra of cancerous skin tissue is different from its normal counterpart. We have used confocal micro-Raman spectroscopy with a spatial resolution of about a micron to obtain spectra of unstained thin sections of human skin. We found that there were clear differences in the Raman spectra between cancerous and non-cancerous tissue both in cells and in the connective tissue. The DNA contribution to the spectra was generally stronger in malignant cells than normal ones. In regions of the dermis far away from the tumor one obtains the usual collagen spectra of normal skin, but adjacent to the tumor the spectra no longer appeared to be those of native collagen.

Unfolding the prompt gamma ray spectra measured in a Lanthanum Bromide detector using GRAVEL method

NASA Astrophysics Data System (ADS)

De, S.; Thomas, R. G.; Rout, P. C.; Suryanarayana, S. V.; Nayak, B. K.; Saxena, A.

2018-02-01

Prompt fission Upsilon -ray energy spectra in spontaneous fission of 252Cf has been measured using a 6'' LaBr3(Ce) detector. Unfolding of the measured Upsilon -ray energy spectra has been carried out using GRAVEL method. The response matrix of the detector has been simulated using GEANT4 and the unfolding of Upsilon -ray energy spectra for 60Co and 137Cs sources have been validated. This unfolding technique has then been applied to the prompt gamma spectra obtained from the spontaneous fission of 252Cf.

Physical modeling of the atmospheric boundary layer in the UNH Flow Physics Facility

NASA Astrophysics Data System (ADS)

Taylor-Power, Gregory; Gilooly, Stephanie; Wosnik, Martin; Klewicki, Joe; Turner, John

2016-11-01

The Flow Physics Facility (FPF) at UNH has test section dimensions W =6.0m, H =2.7m, L =72m. It can achieve high Reynolds number boundary layers, enabling turbulent boundary layer, wind energy and wind engineering research with exceptional spatial and temporal instrument resolution. We examined the FPF's ability to experimentally simulate different types of the atmospheric boundary layer (ABL) using upstream roughness arrays. The American Society for Civil Engineers defines standards for simulating ABLs for different terrain types, from open sea to dense city areas (ASCE 49-12). The standards require the boundary layer to match a power law shape, roughness height, and power spectral density criteria. Each boundary layer type has a corresponding power law exponent and roughness height. The exponent and roughness height both increase with increasing roughness. A suburban boundary layer was chosen for simulation and a roughness element fetch was created. Several fetch lengths were experimented with and the resulting boundary layers were measured and compared to standards in ASCE 49-12: Wind Tunnel Testing for Buildings and Other Structures. Pitot tube and hot wire anemometers were used to measure average and fluctuating flow characteristics. Velocity profiles, turbulence intensity and velocity spectra were found to compare favorably.

An Approach for Peptide Identification by De Novo Sequencing of Mixture Spectra.

PubMed

Liu, Yi; Ma, Bin; Zhang, Kaizhong; Lajoie, Gilles

2017-01-01

Mixture spectra occur quite frequently in a typical wet-lab mass spectrometry experiment, which result from the concurrent fragmentation of multiple precursors. The ability to efficiently and confidently identify mixture spectra is essential to alleviate the existent bottleneck of low mass spectra identification rate. However, most of the traditional computational methods are not suitable for interpreting mixture spectra, because they still take the assumption that the acquired spectra come from the fragmentation of a single precursor. In this manuscript, we formulate the mixture spectra de novo sequencing problem mathematically, and propose a dynamic programming algorithm for the problem. Additionally, we use both simulated and real mixture spectra data sets to verify the merits of the proposed algorithm.

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.

2013-05-30

Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexesmore » in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.« less

A high-resolution oxygen A-band spectrometer (HABS) and its radiation closure

NASA Astrophysics Data System (ADS)

Min, Q.; Yin, B.; Li, S.; Berndt, J.; Harrison, L.; Joseph, E.; Duan, M.; Kiedron, P.

2014-06-01

Various studies indicate that high-resolution oxygen A-band spectrum has the capability to retrieve the vertical profiles of aerosol and cloud properties. To improve the understanding of oxygen A-band inversions and utility, we developed a high-resolution oxygen A-band spectrometer (HABS), and deployed it at Howard University Beltsville site during the NASA Discover Air-Quality Field Campaign in July, 2011. By using a single telescope, the HABS instrument measures the direct solar and the zenith diffuse radiation subsequently. HABS exhibits excellent performance: stable spectral response ratio, high signal-to-noise ratio (SNR), high-spectrum resolution (0.016 nm), and high out-of-band rejection (10-5). For the spectral retrievals of HABS measurements, a simulator is developed by combining a discrete ordinates radiative transfer code (DISORT) with the High Resolution Transmission (HITRAN) database HITRAN2008. The simulator uses a double-k approach to reduce the computational cost. The HABS-measured spectra are consistent with the related simulated spectra. For direct-beam spectra, the discrepancies between measurements and simulations, indicated by confidence intervals (95%) of relative difference, are (-0.06, 0.05) and (-0.08, 0.09) for solar zenith angles of 27 and 72°, respectively. For zenith diffuse spectra, the related discrepancies between measurements and simulations are (-0.06, 0.05) and (-0.08, 0.07) for solar zenith angles of 27 and 72°, respectively. The main discrepancies between measurements and simulations occur at or near the strong oxygen absorption line centers. They are mainly due to two kinds of causes: (1) measurement errors associated with the noise/spikes of HABS-measured spectra, as a result of combined effects of weak signal, low SNR, and errors in wavelength registration; (2) modeling errors in the simulation, including the error of model parameters setting (e.g., oxygen absorption line parameters, vertical profiles of temperature and pressure) and the lack of treatment of the rotational Raman scattering. The high-resolution oxygen A-band measurements from HABS can constrain the active radar retrievals for more accurate cloud optical properties (e.g., cloud optical depth, effective radius), particularly for multi-layer clouds and for mixed-phase clouds.

Radiometry simulation within the end-to-end simulation tool SENSOR

NASA Astrophysics Data System (ADS)

Wiest, Lorenz; Boerner, Anko

2001-02-01

12 An end-to-end simulation is a valuable tool for sensor system design, development, optimization, testing, and calibration. This contribution describes the radiometry module of the end-to-end simulation tool SENSOR. It features MODTRAN 4.0-based look up tables in conjunction with a cache-based multilinear interpolation algorithm to speed up radiometry calculations. It employs a linear reflectance parameterization to reduce look up table size, considers effects due to the topology of a digital elevation model (surface slope, sky view factor) and uses a reflectance class feature map to assign Lambertian and BRDF reflectance properties to the digital elevation model. The overall consistency of the radiometry part is demonstrated by good agreement between ATCOR 4-retrieved reflectance spectra of a simulated digital image cube and the original reflectance spectra used to simulate this image data cube.

Advanced Space Shuttle simulation model

NASA Technical Reports Server (NTRS)

Tatom, F. B.; Smith, S. R.

1982-01-01

A non-recursive model (based on von Karman spectra) for atmospheric turbulence along the flight path of the shuttle orbiter was developed. It provides for simulation of instantaneous vertical and horizontal gusts at the vehicle center-of-gravity, and also for simulation of instantaneous gusts gradients. Based on this model the time series for both gusts and gust gradients were generated and stored on a series of magnetic tapes, entitled Shuttle Simulation Turbulence Tapes (SSTT). The time series are designed to represent atmospheric turbulence from ground level to an altitude of 120,000 meters. A description of the turbulence generation procedure is provided. The results of validating the simulated turbulence are described. Conclusions and recommendations are presented. One-dimensional von Karman spectra are tabulated, while a discussion of the minimum frequency simulated is provided. The results of spectral and statistical analyses of the SSTT are presented.

Comparison of experimental proton-induced fluorescence spectra for a selection of thin high-Z samples with Geant4 Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Incerti, S.; Barberet, Ph.; Dévès, G.; Michelet, C.; Francis, Z.; Ivantchenko, V.; Mantero, A.; El Bitar, Z.; Bernal, M. A.; Tran, H. N.; Karamitros, M.; Seznec, H.

2015-09-01

The general purpose Geant4 Monte Carlo simulation toolkit is able to simulate radiative and non-radiative atomic de-excitation processes such as fluorescence and Auger electron emission, occurring after interaction of incident ionising radiation with target atomic electrons. In this paper, we evaluate the Geant4 modelling capability for the simulation of fluorescence spectra induced by 1.5 MeV proton irradiation of thin high-Z foils (Fe, GdF3, Pt, Au) with potential interest for nanotechnologies and life sciences. Simulation results are compared to measurements performed at the Centre d'Etudes Nucléaires de Bordeaux-Gradignan AIFIRA nanobeam line irradiation facility in France. Simulation and experimental conditions are described and the influence of Geant4 electromagnetic physics models is discussed.

HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

NASA Astrophysics Data System (ADS)

Kochanov, R. V.; Gordon, I. E.; Rothman, L. S.; Wcisło, P.; Hill, C.; Wilzewski, J. S.

2016-07-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface (www.hitran.org) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4-50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage www.hitran.org/hapi.

A laboratory study of the perceived benefit of additional noise attenuation by houses

NASA Technical Reports Server (NTRS)

Flindell, I. H.

1983-01-01

Two Experiments were conducted to investigate the perceived benefit of additional house attenuation against aircraft flyover noise. First, subjects made annoyance judgments in a simulated living room while an operative window with real and dummy storm windows was manipulated in full view of those subjects. Second, subjects made annoyance judgments in an anechoic audiometric test chamber of frequency shaped noise signals having spectra closely matched to those of the aircraft flyover noises reproduced in the first experiment. These stimuli represented the aircraft flyover noises in levels and spectra but without the situational and visual cues present in the simulated living room. Perceptual constancy theory implies that annoyance tends to remain constant despite reductions in noise level caused by additional attenuation of which the subjects are fully aware. This theory was supported when account was taken for a reported annoyance overestimation for certain spectra and for a simulated condition cue overreaction.

First light: exploring the spectra of high-redshift galaxies in the Renaissance Simulations

NASA Astrophysics Data System (ADS)

Barrow, Kirk S. S.; Wise, John H.; Norman, Michael L.; O'Shea, Brian W.; Xu, Hao

2017-08-01

We present synthetic observations for the first generations of galaxies in the Universe and make predictions for future deep field observations for redshifts greater than 6. Due to the strong impact of nebular emission lines and the relatively compact scale of H II regions, high-resolution cosmological simulations and a robust suite of analysis tools are required to properly simulate spectra. We created a software pipeline consisting of fsps, hyperion, cloudy and our own tools to generate synthetic IR observations from a fully three-dimensional arrangement of gas, dust, and stars. Our prescription allows us to include emission lines for a complete chemical network and tackle the effect of dust extinction and scattering in the various lines of sight. We provide spectra, 2D binned photon imagery for both HST and JWST IR filters, luminosity relationships, and emission-line strengths for a large sample of high-redshift galaxies in the Renaissance Simulations. Our resulting synthetic spectra show high variability between galactic haloes with a strong dependence on stellar mass, metallicity, gas mass fraction, and formation history. Haloes with the lowest stellar mass have the greatest variability in [O III]/Hβ, [O III], and C III], while haloes with higher masses are seen to show consistency in their spectra and [O III] equivalent widths between 1 and 10 Å. Viewing angle accounted for threefold difference in flux due to the presence of ionized gas channels in a halo. Furthermore, JWST colour plots show a discernible relationship between redshift, colour, and mean stellar age.

New Measurement of the Flux of Atmospheric Muons

NASA Astrophysics Data System (ADS)

Boezio, M.; Carlson, P.; Francke, T.; Weber, N.; Suffert, M.; Hof, M.; Menn, W.; Simon, M.; Stephens, S. A.; Bellotti, R.; Cafagna, F.; Castellano, M.; Circella, M.; de Marzo, C.; Grimani, C.; Finetti, N.; Papini, P.; Piccardi, S.; Spillantini, P.; Ricci, M.; Casolino, M.; de Pascale, M. P.; Morselli, A.; Picozza, P.; Sparvoli, R.; Barbiellini, G.; Bravar, U.; Schiavon, P.; Vacchi, A.; Zampa, N.; Mitchell, J. W.; Ormes, J. F.; Streitmatter, R. E.; Golden, R. L.; Stochaj, S. J.

1999-06-01

We report a new measurement of the momentum spectra of both positive and negative muons as a function of atmospheric depth in the momentum range 0.3-2 and 0.3-40 GeV/c, respectively. The measured flux values have been compared with the spectra obtained from simulations, which were carried out to interpret the atmospheric neutrino data. We find that our data disagree with the results from the simulations. The ratio of the flux of muons derived from simulations to that measured is at largest 1.8 and varies with atmospheric depth and muon momentum.

Numerical Simulation of the Anomalous Transport of High-Energy Cosmic Rays in Galactic Superbubble

NASA Technical Reports Server (NTRS)

Barghouty, A. F.; Price, E. M.; MeWaldt, R. A.

2013-01-01

A continuous-time random-walk (CTRW) model to simulate the transport and acceleration of high-energy cosmic rays in galactic superbubbles has recently been put forward (Barghouty & Schnee 2102). The new model has been developed to simulate and highlight signatures of anomalous transport on particles' evolution and their spectra in a multi-shock, collective acceleration context. The superbubble is idealized as a heterogeneous region of particle sources and sinks bounded by a random surface. This work concentrates on the effects of the bubble's assumed astrophysical characteristics (cf. geometry and roughness) on the particles' spectra.

Wire array K-shell sources on the SPHINX generator

NASA Astrophysics Data System (ADS)

D'Almeida, Thierry; Lassalle, Francis; Grunenwald, Julien; Maury, Patrick; Zucchini, Frédéric; Niasse, Nicolas; Chittenden, Jeremy

2014-10-01

The SPHINX machine is a LTD based Z-pinch driver operated by the CEA Gramat (France) and primarily used for studying K-shell radiation effects. We present the results of experiments carried out with single and nested large diameter aluminium wire array loads driven by a current of ~5 MA in ~800 ns. The dynamic of the implosion is studied with filtered X-UV time-integrated pin-hole cameras. The plasma electron temperature and the characteristics of the sources are estimated with time and spatially dependent spectrographs and PCDs. It is shown that Al K-shell yields (>1 keV) up to 27 kJ are obtained for a total radiation of ~ 230 kJ. These results are compared with simulations performed using the latest implementation of the non-LTE DCA code Spk in the 3D Eulerian MHD framework Gorgon developed at Imperial College. Filtered synthetic bolometers and PCD signals, time-dependent spatially integrated spectra and X-UV images are produced and show a good agreement with the experimental data. The capabilities of a prospective SPHINX II machine (20 MA ~ 800 ns) are also assessed for a wider variety of sources (Ti, Cu and W).

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.

2015-09-28

Two dimensional electronic spectroscopy has proven to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derivemore » response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.« less

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derivemore » response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.« less