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.

Organic Scintillator Detector Response Simulations with DRiFT

DOE PAGES

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen; ...

2016-06-11

Here, this work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNPR output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed- field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNPR ®6, which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discriminationmore » plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.« less

Organic scintillator detector response simulations with DRiFT

NASA Astrophysics Data System (ADS)

Andrews, M. T.; Bates, C. R.; McKigney, E. A.; Solomon, C. J.; Sood, A.

2016-09-01

This work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNP® output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed-field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNP® 6 , which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discrimination plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.

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.

Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function.

PubMed

Ohto, Tatsuhiko; Usui, Kota; Hasegawa, Taisuke; Bonn, Mischa; Nagata, Yuki

2015-09-28

Interfacial water structures have been studied intensively by probing the O-H stretch mode of water molecules using sum-frequency generation (SFG) spectroscopy. This surface-specific technique is finding increasingly widespread use, and accordingly, computational approaches to calculate SFG spectra using molecular dynamics (MD) trajectories of interfacial water molecules have been developed and employed to correlate specific spectral signatures with distinct interfacial water structures. Such simulations typically require relatively long (several nanoseconds) MD trajectories to allow reliable calculation of the SFG response functions through the dipole moment-polarizability time correlation function. These long trajectories limit the use of computationally expensive MD techniques such as ab initio MD and centroid MD simulations. Here, we present an efficient algorithm determining the SFG response from the surface-specific velocity-velocity correlation function (ssVVCF). This ssVVCF formalism allows us to calculate SFG spectra using a MD trajectory of only ∼100 ps, resulting in the substantial reduction of the computational costs, by almost an order of magnitude. We demonstrate that the O-H stretch SFG spectra at the water-air interface calculated by using the ssVVCF formalism well reproduce those calculated by using the dipole moment-polarizability time correlation function. Furthermore, we applied this ssVVCF technique for computing the SFG spectra from the ab initio MD trajectories with various density functionals. We report that the SFG responses computed from both ab initio MD simulations and MD simulations with an ab initio based force field model do not show a positive feature in its imaginary component at 3100 cm(-1).

A simple model for strong ground motions and response spectra

USGS Publications Warehouse

Safak, Erdal; Mueller, Charles; Boatwright, John

1988-01-01

A simple model for the description of strong ground motions is introduced. The model shows that response spectra can be estimated by using only four parameters of the ground motion, the RMS acceleration, effective duration and two corner frequencies that characterize the effective frequency band of the motion. The model is windowed band-limited white noise, and is developed by studying the properties of two functions, cumulative squared acceleration in the time domain, and cumulative squared amplitude spectrum in the frequency domain. Applying the methods of random vibration theory, the model leads to a simple analytical expression for the response spectra. The accuracy of the model is checked by using the ground motion recordings from the aftershock sequences of two different earthquakes and simulated accelerograms. The results show that the model gives a satisfactory estimate of the response spectra.

Status of the Monte Carlo library least-squares (MCLLS) approach for non-linear radiation analyzer problems

NASA Astrophysics Data System (ADS)

Gardner, Robin P.; Xu, Libai

2009-10-01

The Center for Engineering Applications of Radioisotopes (CEAR) has been working for over a decade on the Monte Carlo library least-squares (MCLLS) approach for treating non-linear radiation analyzer problems including: (1) prompt gamma-ray neutron activation analysis (PGNAA) for bulk analysis, (2) energy-dispersive X-ray fluorescence (EDXRF) analyzers, and (3) carbon/oxygen tool analysis in oil well logging. This approach essentially consists of using Monte Carlo simulation to generate the libraries of all the elements to be analyzed plus any other required background libraries. These libraries are then used in the linear library least-squares (LLS) approach with unknown sample spectra to analyze for all elements in the sample. Iterations of this are used until the LLS values agree with the composition used to generate the libraries. The current status of the methods (and topics) necessary to implement the MCLLS approach is reported. This includes: (1) the Monte Carlo codes such as CEARXRF, CEARCPG, and CEARCO for forward generation of the necessary elemental library spectra for the LLS calculation for X-ray fluorescence, neutron capture prompt gamma-ray analyzers, and carbon/oxygen tools; (2) the correction of spectral pulse pile-up (PPU) distortion by Monte Carlo simulation with the code CEARIPPU; (3) generation of detector response functions (DRF) for detectors with linear and non-linear responses for Monte Carlo simulation of pulse-height spectra; and (4) the use of the differential operator (DO) technique to make the necessary iterations for non-linear responses practical. In addition to commonly analyzed single spectra, coincidence spectra or even two-dimensional (2-D) coincidence spectra can also be used in the MCLLS approach and may provide more accurate results.

The effect of nonlocal dielectric response on the surface-enhanced Raman and fluorescence spectra of molecular systems

NASA Astrophysics Data System (ADS)

Wei, Yong; Pei, Huan; Li, Li; Zhu, Yanying

2018-06-01

We present a theoretical study on the influence of the nonlocal dielectric response on surface-enhanced resonant Raman scattering (SERRS) and fluorescence (SEF) spectra of a model molecule confined in the center of a Ag nanoparticle (NP) dimer. In the simulations, the nonlocal dielectric response caused by the electron–hole pair generation in Ag NPs was computed with the d-parameter theory, and the scattering spectra of a model molecule representing the commonly used fluorescent dye rhodamine 6G (R6G) were obtained by density-matrix calculations. The influence of the separation between Ag NP dimers on the damping rate and scattering spectra with and without the nonlocal response were systematically analyzed. The results show that the nonlocal dielectric response is very sensitive to the gap distance of the NP dimers, and it undergoes much faster decay with the increase of the separation than the radiative and energy transfer rates. The Raman and fluorescence peaks as simulated with the nonlocal dielectric response are relative weaker than that without the nonlocal effect for smaller NP separations because the extra decay rates of the nonlocal effect could reduce both the population of the excited state and the interband coherence between the ground and excited states. Our result also indicates that the nonlocal effect is more prominent on the SEF process than the SERRS process.

The effect of nonlocal dielectric response on the surface-enhanced Raman and fluorescence spectra of molecular systems.

PubMed

Wei, Yong; Pei, Huan; Li, Li; Zhu, Yanying

2018-05-04

We present a theoretical study on the influence of the nonlocal dielectric response on surface-enhanced resonant Raman scattering (SERRS) and fluorescence (SEF) spectra of a model molecule confined in the center of a Ag nanoparticle (NP) dimer. In the simulations, the nonlocal dielectric response caused by the electron-hole pair generation in Ag NPs was computed with the d-parameter theory, and the scattering spectra of a model molecule representing the commonly used fluorescent dye rhodamine 6G (R6G) were obtained by density-matrix calculations. The influence of the separation between Ag NP dimers on the damping rate and scattering spectra with and without the nonlocal response were systematically analyzed. The results show that the nonlocal dielectric response is very sensitive to the gap distance of the NP dimers, and it undergoes much faster decay with the increase of the separation than the radiative and energy transfer rates. The Raman and fluorescence peaks as simulated with the nonlocal dielectric response are relative weaker than that without the nonlocal effect for smaller NP separations because the extra decay rates of the nonlocal effect could reduce both the population of the excited state and the interband coherence between the ground and excited states. Our result also indicates that the nonlocal effect is more prominent on the SEF process than the SERRS process.

Filter-fluorescer measurement of low-voltage simulator x-ray energy spectra

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

Baldwin, G.T.; Craven, R.E.

X-ray energy spectra of the Maxwell Laboratories MBS and Physics International Pulserad 737 were measured using an eight-channel filter-fluorescer array. The PHOSCAT computer code was used to calculate channel response functions, and the UFO code to unfold spectrum.

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

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.

Human comfort response to random motions with a dominant vertical motion

NASA Technical Reports Server (NTRS)

Stone, R. W., Jr.

1975-01-01

Subjective ride comfort response ratings were measured on the Langley Visual Motion Simulator with vertical acceleration inputs with various power spectra shapes and magnitudes. The data obtained are presented.

CLARREO shortwave observing system simulation experiments of the twenty-first century: Simulator design and implementation

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

Feldman, D.R.; Algieri, C.A.; Ong, J.R.

2011-04-01

Projected changes in the Earth system will likely be manifested in changes in reflected solar radiation. This paper introduces an operational Observational System Simulation Experiment (OSSE) to calculate the signals of future climate forcings and feedbacks in top-of-atmosphere reflectance spectra. The OSSE combines simulations from the Intergovernmental Panel on Climate Change (IPCC) Fourth Assessment Report for the NCAR Community Climate System Model (CCSM) with the MODTRAN radiative transfer code to calculate reflectance spectra for simulations of current and future climatic conditions over the 21st century. The OSSE produces narrowband reflectances and broadband fluxes, the latter of which have been extensivelymore » validated against archived CCSM results. The shortwave reflectance spectra contain atmospheric features including signals from water vapor, liquid and ice clouds, and aerosols. The spectra are also strongly influenced by the surface bidirectional reflectance properties of predicted snow and sea ice and the climatological seasonal cycles of vegetation. By comparing and contrasting simulated reflectance spectra based on emissions scenarios with increasing projected and fixed present-day greenhouse gas and aerosol concentrations, we find that prescribed forcings from increases in anthropogenic sulfate and carbonaceous aerosols are detectable and are spatially confined to lower latitudes. Also, changes in the intertropical convergence zone and poleward shifts in the subsidence zones and the storm tracks are all detectable along with large changes in snow cover and sea ice fraction. These findings suggest that the proposed NASA Climate Absolute Radiance and Refractivity Observatory (CLARREO) mission to measure shortwave reflectance spectra may help elucidate climate forcings, responses, and feedbacks.« less

Interpreting plasmonic response of epitaxial Ag/Si(100) island ensembles

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

Kong, Dexin; Jiang, Liying; Drucker, Jeff

Associating features in the experimentally measured optical response of epitaxial Ag islands grown on Si(100) with the localized surface plasmon resonances (LSPRs) hosted by the Ag islands is challenging due to the variation of the Si dielectric function over the energy range under consideration. However, it is possible to conclusively identify features in the experimental spectra with LSPR modes oscillating both parallel and perpendicular to the epitaxial interface by simulating the optical response. The Abeles matrix method is used to describe the composite layered system and the Ag islands are modeled using the thin island film model developed by Bedeauxmore » and Vlieger. By incorporating island morphology parameters determined by quantitative analysis of electron micrographs, the simulation faithfully reproduces the main features of the experimental spectra. Individually zeroing the dipoles associated with the LSPR modes enables conclusive identification of their contribution to the optical response of the composite system.« less

Empirical improvements for estimating earthquake response spectra with random‐vibration theory

USGS Publications Warehouse

Boore, David; Thompson, Eric M.

2012-01-01

The stochastic method of ground‐motion simulation is often used in combination with the random‐vibration theory to directly compute ground‐motion intensity measures, thereby bypassing the more computationally intensive time‐domain simulations. Key to the application of random‐vibration theory to simulate response spectra is determining the duration (Drms) used in computing the root‐mean‐square oscillator response. Boore and Joyner (1984) originally proposed an equation for Drms , which was improved upon by Liu and Pezeshk (1999). Though these equations are both substantial improvements over using the duration of the ground‐motion excitation for Drms , we document systematic differences between the ground‐motion intensity measures derived from the random‐vibration and time‐domain methods for both of these Drms equations. These differences are generally less than 10% for most magnitudes, distances, and periods of engineering interest. Given the systematic nature of the differences, however, we feel that improved equations are warranted. We empirically derive new equations from time‐domain simulations for eastern and western North America seismological models. The new equations improve the random‐vibration simulations over a wide range of magnitudes, distances, and oscillator periods.

A 3D simulation look-up library for real-time airborne gamma-ray spectroscopy

NASA Astrophysics Data System (ADS)

Kulisek, Jonathan A.; Wittman, Richard S.; Miller, Erin A.; Kernan, Warnick J.; McCall, Jonathon D.; McConn, Ron J.; Schweppe, John E.; Seifert, Carolyn E.; Stave, Sean C.; Stewart, Trevor N.

2018-01-01

A three-dimensional look-up library consisting of simulated gamma-ray spectra was developed to leverage, in real-time, the abundance of data provided by a helicopter-mounted gamma-ray detection system consisting of 92 CsI-based radiation sensors and exhibiting a highly angular-dependent response. We have demonstrated how this library can be used to help effectively estimate the terrestrial gamma-ray background, develop simulated flight scenarios, and to localize radiological sources. Source localization accuracy was significantly improved, particularly for weak sources, by estimating the entire gamma-ray spectra while accounting for scattering in the air, and especially off the ground.

Simulation of Energy Response of the ATIC Calorimeter

NASA Technical Reports Server (NTRS)

Batkov, K. E.; Adams, J. H., Jr.; Ahn, H. S.; Bashindzhagyan, G. L.; Case, G.; Christl, M.; Chang, J.; Fazely, A. R.; Ganel, O.; Granger, D.;

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

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

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen

Here, this work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNPR output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed- field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNPR ®6, which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discriminationmore » plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.« less

Individual Component Map of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of circular dicroism spectra of complex systems.

PubMed

Chang, Le; Baseggio, Oscar; Sementa, Luca; Cheng, Daojian; Fronzoni, Giovanna; Toffoli, Daniele; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro

2018-06-13

We introduce Individual Component Maps of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiro-optical response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chirality phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dichroism spectra of selected (Ag-Au)30(SR)18 monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.

Predicting transmittance spectra of electrophotographic color prints

NASA Astrophysics Data System (ADS)

Mourad, Safer; Emmel, Patrick; Hersch, Roger D.

2000-12-01

For dry toner electrophotographic color printers, we present a numerical simulation model describing the color printer responses based on a physical characterization of the different electrophotographic process steps. The proposed model introduces a Cross Transfer Efficiency designed to predict the color transmittance spectra of multi-color prints by taking into account the transfer influence of each deposited color toner layer upon the other layers. The simulation model leads to a better understanding of the factors that have an impact on printing quality. In order to avoid the additional optical non-linearities produced by light reflection on paper, we have limited the present investigation to transparency prints. The proposed model succeeded to predict the transmittance spectra of printed wedges combining two color toner layers with a mean deviation less than CIE-LAB (Delta) E equals 2.5.

Adjusting Spectral Indices for Spectral Response Function Differences of Very High Spatial Resolution Sensors Simulated from Field Spectra

PubMed Central

Cundill, Sharon L.; van der Werff, Harald M. A.; van der Meijde, Mark

2015-01-01

The use of data from multiple sensors is often required to ensure data coverage and continuity, but differences in the spectral characteristics of sensors result in spectral index values being different. This study investigates spectral response function effects on 48 spectral indices for cultivated grasslands using simulated data of 10 very high spatial resolution sensors, convolved from field reflectance spectra of a grass covered dike (with varying vegetation condition). Index values for 48 indices were calculated for original narrow-band spectra and convolved data sets, and then compared. The indices Difference Vegetation Index (DVI), Global Environmental Monitoring Index (GEMI), Enhanced Vegetation Index (EVI), Modified Soil-Adjusted Vegetation Index (MSAVI2) and Soil-Adjusted Vegetation Index (SAVI), which include the difference between the near-infrared and red bands, have values most similar to those of the original spectra across all 10 sensors (1:1 line mean 1:1R2 > 0.960 and linear trend mean ccR2 > 0.997). Additionally, relationships between the indices’ values and two quality indicators for grass covered dikes were compared to those of the original spectra. For the soil moisture indicator, indices that ratio bands performed better across sensors than those that difference bands, while for the dike cover quality indicator, both the choice of bands and their formulation are important. PMID:25781511

Comparative evaluation of test methods to simulate acoustic response of shroud-enclosed spacecraft structures

NASA Technical Reports Server (NTRS)

On, F. J.

1975-01-01

Test methods were evaluated to ascertain whether a spacecraft, properly tested within its shroud, could be vibroacoustic tested without the shroud, with adjustments made in the acoustic input spectra to simulate the acoustic response of the missing shroud. The evaluation was based on vibroacoustic test results obtained from a baseline model composed (1) of a spacecraft with adapter, lower support structure, and shroud; (2) of the spacecraft, adapter, and lower structure, but without the shroud; and (3) of the spacecraft and adapter only. Emphasis was placed on the magnitude of the acoustic input changes required to substitute for the shroud and the difficulty of making such input changes, and the degree of missimulation which can result from the performance of a particular, less-than optimum test. Conclusions are drawn on the advantages and disadvantages derived from the use of input spectra adjustment methods and lower support structure simulations. Test guidelines were also developed for planning and performing a launch acoustic-environmental test.

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.

Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

PubMed

Sakurai, Atsunori; Tanimura, Yoshitaka

2011-04-28

To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the frequency fluctuation is small. Thus, we observed a distinct difference between the classical and quantum mechanically calculated multidimensional spectra in the slow modulation case where spectral diffusion plays a role. This fact indicates that one may not reproduce the experimentally obtained multidimensional spectrum for high-frequency vibrational modes based on classical molecular dynamics simulations if the modulation that arises from surrounding molecules is weak and slow. A practical way to overcome the difference between the classical and quantum simulations was discussed.

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions.

PubMed

Rinne, Klaus F; Gekle, Stephan; Netz, Roland R

2014-12-07

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into different water solvation shells and ion-pair configurations, by this the spectral blue shift and the dielectric decrement of salt solutions with increasing salt concentration is demonstrated to be primarily caused by first-solvation shell water. With rising salt concentration the simulated spectra show more pronounced deviations from a single-Debye form and can be well described by a Cole-Cole fit, in quantitative agreement with experiments. Our spectral decomposition into ionic and different water solvation shell contributions does not render the individual contributions more Debye-like, this suggests the non-Debye-like character of the dielectric spectra of salt solutions not to be due to the superposition of different elementary relaxation processes with different relaxation times. Rather, the non-Debye-like character is likely to be an inherent spectral signature of solvation water around ions.

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.

IGMtransmission: Transmission curve computation

NASA Astrophysics Data System (ADS)

Harrison, Christopher M.; Meiksin, Avery; Stock, David

2015-04-01

IGMtransmission is a Java graphical user interface that implements Monte Carlo simulations to compute the corrections to colors of high-redshift galaxies due to intergalactic attenuation based on current models of the Intergalactic Medium. The effects of absorption due to neutral hydrogen are considered, with particular attention to the stochastic effects of Lyman Limit Systems. Attenuation curves are produced, as well as colors for a wide range of filter responses and model galaxy spectra. Photometric filters are included for the Hubble Space Telescope, the Keck telescope, the Mt. Palomar 200-inch, the SUBARU telescope and UKIRT; alternative filter response curves and spectra may be readily uploaded.

Uncertainty in least-squares fits to the thermal noise spectra of nanomechanical resonators with applications to the atomic force microscope.

PubMed

Sader, John E; Yousefi, Morteza; Friend, James R

2014-02-01

Thermal noise spectra of nanomechanical resonators are used widely to characterize their physical properties. These spectra typically exhibit a Lorentzian response, with additional white noise due to extraneous processes. Least-squares fits of these measurements enable extraction of key parameters of the resonator, including its resonant frequency, quality factor, and stiffness. Here, we present general formulas for the uncertainties in these fit parameters due to sampling noise inherent in all thermal noise spectra. Good agreement with Monte Carlo simulation of synthetic data and measurements of an Atomic Force Microscope (AFM) cantilever is demonstrated. These formulas enable robust interpretation of thermal noise spectra measurements commonly performed in the AFM and adaptive control of fitting procedures with specified tolerances.

Uncertainty in least-squares fits to the thermal noise spectra of nanomechanical resonators with applications to the atomic force microscope

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

Sader, John E., E-mail: jsader@unimelb.edu.au; Yousefi, Morteza; Friend, James R.

2014-02-15

Thermal noise spectra of nanomechanical resonators are used widely to characterize their physical properties. These spectra typically exhibit a Lorentzian response, with additional white noise due to extraneous processes. Least-squares fits of these measurements enable extraction of key parameters of the resonator, including its resonant frequency, quality factor, and stiffness. Here, we present general formulas for the uncertainties in these fit parameters due to sampling noise inherent in all thermal noise spectra. Good agreement with Monte Carlo simulation of synthetic data and measurements of an Atomic Force Microscope (AFM) cantilever is demonstrated. These formulas enable robust interpretation of thermal noisemore » spectra measurements commonly performed in the AFM and adaptive control of fitting procedures with specified tolerances.« less

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.

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions

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

Rinne, Klaus F.; Netz, Roland R.; Gekle, Stephan

2014-12-07

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into differentmore » water solvation shells and ion-pair configurations, by this the spectral blue shift and the dielectric decrement of salt solutions with increasing salt concentration is demonstrated to be primarily caused by first-solvation shell water. With rising salt concentration the simulated spectra show more pronounced deviations from a single-Debye form and can be well described by a Cole-Cole fit, in quantitative agreement with experiments. Our spectral decomposition into ionic and different water solvation shell contributions does not render the individual contributions more Debye-like, this suggests the non-Debye-like character of the dielectric spectra of salt solutions not to be due to the superposition of different elementary relaxation processes with different relaxation times. Rather, the non-Debye-like character is likely to be an inherent spectral signature of solvation water around ions.« less

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

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen

Accurate detector modeling is a requirement to design systems in many non-proliferation scenarios; by determining a Detector’s Response Function (DRF) to incident radiation, it is possible characterize measurements of unknown sources. DRiFT is intended to post-process MCNP® output and create realistic detector spectra. Capabilities currently under development include the simulation of semiconductor, gas, and (as is discussed in this work) scintillator detector physics. Energy spectra and pulse shape discrimination (PSD) trends for incident photon and neutron radiation have been reproduced by DRiFT.

Applications of Bayesian spectrum representation in acoustics

NASA Astrophysics Data System (ADS)

Botts, Jonathan M.

This dissertation utilizes a Bayesian inference framework to enhance the solution of inverse problems where the forward model maps to acoustic spectra. A Bayesian solution to filter design inverts a acoustic spectra to pole-zero locations of a discrete-time filter model. Spatial sound field analysis with a spherical microphone array is a data analysis problem that requires inversion of spatio-temporal spectra to directions of arrival. As with many inverse problems, a probabilistic analysis results in richer solutions than can be achieved with ad-hoc methods. In the filter design problem, the Bayesian inversion results in globally optimal coefficient estimates as well as an estimate the most concise filter capable of representing the given spectrum, within a single framework. This approach is demonstrated on synthetic spectra, head-related transfer function spectra, and measured acoustic reflection spectra. The Bayesian model-based analysis of spatial room impulse responses is presented as an analogous problem with equally rich solution. The model selection mechanism provides an estimate of the number of arrivals, which is necessary to properly infer the directions of simultaneous arrivals. Although, spectrum inversion problems are fairly ubiquitous, the scope of this dissertation has been limited to these two and derivative problems. The Bayesian approach to filter design is demonstrated on an artificial spectrum to illustrate the model comparison mechanism and then on measured head-related transfer functions to show the potential range of application. Coupled with sampling methods, the Bayesian approach is shown to outperform least-squares filter design methods commonly used in commercial software, confirming the need for a global search of the parameter space. The resulting designs are shown to be comparable to those that result from global optimization methods, but the Bayesian approach has the added advantage of a filter length estimate within the same unified framework. The application to reflection data is useful for representing frequency-dependent impedance boundaries in finite difference acoustic simulations. Furthermore, since the filter transfer function is a parametric model, it can be modified to incorporate arbitrary frequency weighting and account for the band-limited nature of measured reflection spectra. Finally, the model is modified to compensate for dispersive error in the finite difference simulation, from the filter design process. Stemming from the filter boundary problem, the implementation of pressure sources in finite difference simulation is addressed in order to assure that schemes properly converge. A class of parameterized source functions is proposed and shown to offer straightforward control of residual error in the simulation. Guided by the notion that the solution to be approximated affects the approximation error, sources are designed which reduce residual dispersive error to the size of round-off errors. The early part of a room impulse response can be characterized by a series of isolated plane waves. Measured with an array of microphones, plane waves map to a directional response of the array or spatial intensity map. Probabilistic inversion of this response results in estimates of the number and directions of image source arrivals. The model-based inversion is shown to avoid ambiguities associated with peak-finding or inspection of the spatial intensity map. For this problem, determining the number of arrivals in a given frame is critical for properly inferring the state of the sound field. This analysis is effectively compression of the spatial room response, which is useful for analysis or encoding of the spatial sound field. Parametric, model-based formulations of these problems enhance the solution in all cases, and a Bayesian interpretation provides a principled approach to model comparison and parameter estimation. v

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.

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 the neutron response matrix of an EJ309 liquid scintillator

NASA Astrophysics Data System (ADS)

Bai, Huaiyong; Wang, Zhimin; Zhang, Luyu; Jiang, Haoyu; Lu, Yi; Chen, Jinxiang; Zhang, Guohui

2018-04-01

The neutron response matrix is the basis for measuring the neutron energy spectrum through unfolding the pulse height spectrum detected with a liquid scintillator. Based on the light output of the EJ309 liquid scintillator and the related reaction cross sections, a Monte Carlo code is developed to obtain the neutron response matrix. The effects of the related reactions, the contributions of different number of neutron interactions and the wall effect of the recoil proton are discussed. With the obtained neutron response matrix and the GRAVEL iterative unfolding method, the neutron energy spectra of the 252Cf and the 241AmBe neutron sources are measured, and the results are respectively compared with the theoretical prediction of the 252Cf neutron energy spectrum and the previous results of the 241AmBe neutron energy spectra.

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.

2014-02-01

The pressure dependence of oxygen A-band absorption enables the retrieval of the vertical profiles of aerosol and cloud properties from oxygen A-band spectrometry. 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. The HABS has the ability to measure solar direct-beam and zenith diffuse radiation through a telescope automatically. It exhibits excellent performance: stable spectral response ratio, high signal-to-noise ratio (SNR), high spectrum resolution (0.16 nm), and high Out-of-Band Rejection (10-5). To evaluate the spectra performance of HABS, a HABS simulator has been developed by combing the discrete ordinates radiative transfer (DISORT) code with the High Resolution Transmission (HTRAN) database HITRAN2008. The simulator uses double-k approach to reduce the computational cost. The HABS measured spectra are consistent with the related simulated spectra. For direct-beam spectra, the confidence intervals (95%) of relative difference between measurements and simulation are (-0.06, 0.05) and (-0.08, 0.09) for solar zenith angles of 27° and 72°, respectively. The main differences between them occur at or near the strong oxygen absorption line centers. They are mainly caused by the noise/spikes of HABS measured spectra, as a result of combined effects of weak signal, low SNR, and errors in wavelength registration and absorption line parameters. The high-resolution oxygen A-band measurements from HABS can constrain the active radar retrievals for more accurate cloud optical properties, particularly for multi-layer clouds and for mixed-phase clouds.

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.

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.

Near-infrared reflectance spectra of mixtures of kaolin-group minerals: Use in clay mineral studies

USGS Publications Warehouse

Crowley, James K.; Vergo, Norma

1988-01-01

Near-infrared (NIR) reflectance spectra for mixtures of ordered kaolinite and ordered dickite have been found to simulate the spectral response of disordered kaolinite. The amount of octahedral vacancy disorder in nine disordered kaolinite samples was estimated by comparing the sample spectra to the spectra of reference mixtures. The resulting estimates are consistent with previously published estimates of vacancy disorder for similar kaolin minerals that were modeled from calculated X-ray diffraction patterns. The ordered kaolinite and dickite samples used in the reference mixtures were carefully selected to avoid undesirable particle size effects that could bias the spectral results.NIR spectra were also recorded for laboratory mixtures of ordered kaolinite and halloysite to assess whether the spectra could be potentially useful for determining mineral proportions in natural physical mixtures of these two clays. Although the kaolinite-halloysite proportions could only be roughly estimated from the mixture spectra, the halloysite component was evident even when halloysite was present in only minor amounts. A similar approach using NIR spectra for laboratory mixtures may have applications in other studies of natural clay mixtures.

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.

Spectral perturbations from silicon diode detector encapsulation and shielding in photon fields.

PubMed

Eklund, Karin; Ahnesjö, Anders

2010-11-01

Silicon diodes are widely used as detectors for relative dose measurements in radiotherapy. The common manufacturing practice is to encapsulate the diodes in plastic for protection and to facilitate mounting in scanning devices. Diodes intended for use in photon fields commonly also have a shield of a high atomic number material (usually tungsten) integrated into the encapsulation to selectively absorb low-energy photons to which silicon diodes would otherwise over-response. However, new response models based on cavity theories and spectra calculations have been proposed for direct correction of the readout from unshielded (e.g., "electron") diodes used in photon fields. This raises the question whether it is correct to assume that the spectrum in a water phantom at the location of the detector cavity is not perturbed by the detector encapsulation materials. The aim of this work is to investigate the spectral effects of typical encapsulations, including shielding, used for clinical diodes. The effects of detector encapsulation of an unshielded and a shielded commercial diode on the spectra at the detector cavity location are studied through Monte Carlo simulations with PENELOPE-2005. Variance reduction based on correlated sampling is applied to reduce the CPU time needed for the simulations. The use of correlated sampling is found to be efficient and to not introduce any significant bias to the results. Compared to reference spectra calculated in water, the encapsulation for an unshielded diode is demonstrated to not perturb the spectrum, while a tungsten shielded diode caused not only the desired decrease in low-energy scattered photons but also a large increase of the primary electron fluence. Measurements with a shielded diode in a 6 MV photon beam proved that the shielding does not completely remove the field-size dependence of the detector response caused by the over-response from low-energy photons. Response factors of a properly corrected unshielded diode were shown to give comparable, or better, results than the traditionally used shielded diode. Spectra calculated for photon fields in water can be directly used for modeling the response of unshielded silicon diodes with plastic encapsulations. Unshielded diodes used together with appropriate corrections can replace shielded diodes in photon dose measurements.

Designing an extended energy range single-sphere multi-detector neutron spectrometer

NASA Astrophysics Data System (ADS)

Gómez-Ros, J. M.; Bedogni, R.; Moraleda, M.; Esposito, A.; Pola, A.; Introini, M. V.; Mazzitelli, G.; Quintieri, L.; Buonomo, B.

2012-06-01

This communication describes the design specifications for a neutron spectrometer consisting of 31 thermal neutron detectors, namely Dysprosium activation foils, embedded in a 25 cm diameter polyethylene sphere which includes a 1 cm thick lead shell insert that degrades the energy of neutrons through (n,xn) reactions, thus allowing to extension of the energy range of the response up to hundreds of MeV neutrons. The new spectrometer, called SP2 (SPherical SPectrometer), relies on the same detection mechanism as that of the Bonner Sphere Spectrometer, but with the advantage of determining the whole neutron spectrum in a single exposure. The Monte Carlo transport code MCNPX was used to design the spectrometer in terms of sphere diameter, number and position of the detectors, position and thickness of the lead shell, as well as to obtain the response matrix for the final configuration. This work focuses on evaluating the spectrometric capabilities of the SP2 design by simulating the exposure of SP2 in neutron fields representing different irradiation conditions (test spectra). The simulated SP2 readings were then unfolded with the FRUIT unfolding code, in the absence of detailed pre-information, and the unfolded spectra were compared with the known test spectra. The results are satisfactory and allowed approving the production of a prototypal spectrometer.

Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Møller-Plesset perturbation method

NASA Astrophysics Data System (ADS)

Isegawa, Miho; Kato, Shigeki

2007-12-01

Low-frequency infrared (IR) and depolarized Raman scattering (DRS) spectra of acetonitrile, methylene chloride, and acetone liquids are simulated via molecular dynamics calculations with the charge response kernel (CRK) model obtained at the second order Møller-Plesset perturbation (MP2) level. For this purpose, the analytical second derivative technique for the MP2 energy is employed to evaluate the CRK matrices. The calculated IR spectra reasonably agree with the experiments. In particular, the agreement is excellent for acetone because the present CRK model well reproduces the experimental polarizability in the gas phase. The importance of interaction induced dipole moments in characterizing the spectral shapes is stressed. The DRS spectrum of acetone is mainly discussed because the experimental spectrum is available only for this molecule. The calculated spectrum is close to the experiment. The comparison of the present results with those by the multiple random telegraph model is also made. By decomposing the polarizability anisotropy time correlation function to the contributions from the permanent, induced polarizability and their cross term, a discrepancy from the previous calculations is observed in the sign of permanent-induce cross term contribution. The origin of this discrepancy is discussed by analyzing the correlation functions for acetonitrile.

Energy spectra unfolding of fast neutron sources using the group method of data handling and decision tree algorithms

NASA Astrophysics Data System (ADS)

Hosseini, Seyed Abolfazl; Afrakoti, Iman Esmaili Paeen

2017-04-01

Accurate unfolding of the energy spectrum of a neutron source gives important information about unknown neutron sources. The obtained information is useful in many areas like nuclear safeguards, nuclear nonproliferation, and homeland security. In the present study, the energy spectrum of a poly-energetic fast neutron source is reconstructed using the developed computational codes based on the Group Method of Data Handling (GMDH) and Decision Tree (DT) algorithms. The neutron pulse height distribution (neutron response function) in the considered NE-213 liquid organic scintillator has been simulated using the developed MCNPX-ESUT computational code (MCNPX-Energy engineering of Sharif University of Technology). The developed computational codes based on the GMDH and DT algorithms use some data for training, testing and validation steps. In order to prepare the required data, 4000 randomly generated energy spectra distributed over 52 bins are used. The randomly generated energy spectra and the simulated neutron pulse height distributions by MCNPX-ESUT for each energy spectrum are used as the output and input data. Since there is no need to solve the inverse problem with an ill-conditioned response matrix, the unfolded energy spectrum has the highest accuracy. The 241Am-9Be and 252Cf neutron sources are used in the validation step of the calculation. The unfolded energy spectra for the used fast neutron sources have an excellent agreement with the reference ones. Also, the accuracy of the unfolded energy spectra obtained using the GMDH is slightly better than those obtained from the DT. The results obtained in the present study have good accuracy in comparison with the previously published paper based on the logsig and tansig transfer functions.

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.

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.

Time-dependent, x-ray spectral unfolds and brightness temperatures for intense Li{sup +} ion beam-driven hohlraums

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

Fehl, D.L.; Chandler, G.A.; Biggs, F.

X-ray-producing hohlraums are being studied as indirect drives for Inertial Confinement Fusion targets. In a 1994 target series on the PBFAII accelerator, cylindrical hohlraum targets were heated by an intense Li{sup +} ion beam and viewed by an array of 13 time-resolved, filtered x-ray detectors (XRDs). The UFO unfold code and its suite of auxiliary functions were used extensively in obtaining time- resolved x-ray spectra and radiation temperatures from this diagnostic. UFO was also used to obtain fitted response functions from calibration data, to simulate data from blackbody x-ray spectra of interest, to determine the suitability of various unfolding parametersmore » (e.g., energy domain, energy partition, smoothing conditions, and basis functions), to interpolate the XRD signal traces, and to unfold experimental data. The simulation capabilities of the code were useful in understanding an anomalous feature in the unfolded spectra at low photon energies ({le} 100 eV). Uncertainties in the differential and energy-integrated unfolded spectra were estimated from uncertainties in the data. The time-history of the radiation temperature agreed well with independent calculations of the wall temperature in the hohlraum.« less

Asymmetric transmission and reflection spectra of FBG in single-multi-single mode fiber structure.

PubMed

Chai, Quan; Liu, Yanlei; Zhang, Jianzhong; Yang, Jun; Chen, Yujin; Yuan, Libo; Peng, Gang-Ding

2015-05-04

We give a comprehensive theoretical analysis and simulation of a FBG in single-multi-single mode fiber structure (FBG-in-SMS), based on the coupled mode analysis and the mode interference analysis. This enables us to explain the experimental observations, its asymmetric transmission and reflection spectra with the similar temperature responses near the spectral range of Bragg wavelengths. The transmission spectrum shift during FBG written-in process is observed and discussed. The analysis results are useful in the design of the SMS structure based sensors and filters.

A Many-Body Formalism of ΔSCF Approach for Simulating X-Ray Spectra from First-Principles

NASA Astrophysics Data System (ADS)

Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter; Shirley, Eric; Prendegast, David

Accurately reproducing X-ray spectral fingerprints for materials characterization relies heavily on how to correctly model the many-electron response to the generation of an X-ray core hole. In this talk, we present a novel first-principles theory for simulating X-ray spectra that is based on many-electron wavefunctions. The proposed theory go beyond the electron-hole correlations within the Bethe-Saltpeter Equation and consider higher-order vertex corrections up to the level of Mahan-Noziéres-De Dominicis (MND) theory. An efficient algorithm is invented to incorporate these many-electron processes by using linear algebra rather than iterating over all Feynman diag United States Department of Energy under Contact No. DE-AC02-05CH11231, No. DE-SC0004993.

DETECTORS AND EXPERIMENTAL METHODS: Measurement of the response function and the detection efficiency of an organic liquid scintillator for neutrons between 1 and 30 MeV

NASA Astrophysics Data System (ADS)

Huang, Han-Xiong; Ruan, Xi-Chao; Chen, Guo-Chang; Zhou, Zu-Ying; Li, Xia; Bao, Jie; Nie, Yang-Bo; Zhong, Qi-Ping

2009-08-01

The light output function of a varphi50.8 mm × 50.8 mm BC501A scintillation detector was measured in the neutron energy region of 1 to 30 MeV by fitting the pulse height (PH) spectra for neutrons with the simulations from the NRESP code at the edge range. Using the new light output function, the neutron detection efficiency was determined with two Monte-Carlo codes, NEFF and SCINFUL. The calculated efficiency was corrected by comparing the simulated PH spectra with the measured ones. The determined efficiency was verified at the near threshold region and normalized with a Proton-Recoil-Telescope (PRT) at the 8-14 MeV energy region.

Effects of Underwater Sound Simulating the Intermediate Scale Measurement System on Fish and Zooplankton of Lake Pend Oreille, Idaho

DTIC Science & Technology

1994-05-01

Micrptens salmoides Black crappie Pomozfs nigromaculafts Esocidae Northern pike Esox lucius Saimonidae Kokanee Oncodunchus nerka Rainbow trout Oncorhynchus ...1969. Underwater noise spectra, fish sounds and response to low frequencies of cutthroat trout Oncorhynchus clari with reference to orientation and

3D Ground-Motion Simulations for Magnitude 9 Earthquakes on the Cascadia Megathrust: Sedimentary Basin Amplification, Rupture Directivity, and Ground-Motion Variability

NASA Astrophysics Data System (ADS)

Frankel, A. D.; Wirth, E. A.; Marafi, N.; Vidale, J. E.; Stephenson, W. J.

2017-12-01

We have produced broadband (0-10 Hz) synthetic seismograms for Mw 9 earthquakes on the Cascadia subduction zone by combining synthetics from 3D finite-difference simulations at low frequencies (≤ 1 Hz) and stochastic synthetics at high frequencies (≥ 1 Hz). These synthetic ground motions are being used to evaluate building response, liquefaction, and landslides, as part of the M9 Project of the University of Washington, in collaboration with the U.S. Geological Survey. The kinematic rupture model is composed of high stress drop sub-events with Mw 8, similar to those observed in the Mw 9.0 Tohoku, Japan and Mw 8.8 Maule, Chile earthquakes, superimposed on large background slip with lower slip velocities. The 3D velocity model is based on active and passive-source seismic tomography studies, seismic refraction and reflection surveys, and geologic constraints. The Seattle basin portion of the model has been validated by simulating ground motions from local earthquakes. We have completed 50 3D simulations of Mw 9 earthquakes using a variety of hypocenters, slip distributions, sub-event locations, down-dip limits of rupture, and other parameters. For sites not in deep sedimentary basins, the response spectra of the synthetics for 0.1-6.0 s are similar, on average, to the values from the BC Hydro ground motion prediction equations (GMPE). For periods of 7-10 s, the synthetic response spectra exceed these GMPE, partially due to the shallow dip of the plate interface. We find large amplification factors of 2-5 for response spectra at periods of 1-10 s for locations in the Seattle and Tacoma basins, relative to sites outside the basins. This amplification depends on the direction of incoming waves and rupture directivity. The basin amplification is caused by surface waves generated at basin edges from incoming S-waves, as well as amplification and focusing of S-waves and surface waves by the 3D basin structure. The inter-event standard deviation of response spectral amplitudes from the synthetics is larger for sites nearer the coast, because of their higher sensitivity to the sub-event locations and rupture directivity. The total standard deviations of spectral accelerations from 30 simulations for periods greater than 2 s are similar to those determined in the BC Hydro GMPE from strong-motion recordings in subduction zones.

A simulation study of spectral Čerenkov luminescence imaging for tumour margin estimation

NASA Astrophysics Data System (ADS)

Calvert, Nick; Helo, Yusef; Mertzanidou, Thomy; Tuch, David S.; Arridge, Simon R.; Stoyanov, Danail

2017-03-01

Breast cancer is the most common cancer in women in the world. Breast-conserving surgery (BCS) is a standard surgical treatment for breast cancer with the key objective of removing breast tissue, maintaining a negative surgical margin and providing a good cosmetic outcome. A positive surgical margin, meaning the presence of cancerous tissues on the surface of the breast specimen after surgery, is associated with local recurrence after therapy. In this study, we investigate a new imaging modality based on Cerenkov luminescence imaging (CLI) for the purpose of detecting positive surgical margins during BCS. We develop Monte Carlo (MC) simulations using the Geant4 nuclear physics simulation toolbox to study the spectrum of photons emitted given 18F-FDG and breast tissue properties. The resulting simulation spectra show that the CLI signal contains information that may be used to estimate whether the cancerous cells are at a depth of less than 1 mm or greater than 1 mm given appropriate imaging system design and sensitivity. The simulation spectra also show that when the source is located within 1 mm of the surface, the tissue parameters are not relevant to the model as the spectra do not vary significantly. At larger depths, however, the spectral information varies significantly with breast optical parameters, having implications for further studies and system design. While promising, further studies are needed to quantify the CLI response to more accurately incorporate tissue specific parameters and patient specific anatomical details.

Deconvolution of Energy Spectra in the ATIC Experiment

NASA Technical Reports Server (NTRS)

Batkov, K. E.; Panov, A. D.; Adams, J. H.; Ahn, H. S.; Bashindzhagyan, G. L.; Chang, J.; Christl, M.; Fazley, A. R.; Ganel, O.; Gunasigha, R. M.;

Hydrodynamics simulations of 2{omega} laser propagation in underdense gasbag plasmas

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

Meezan, N.B.; Divol, L.; Marinak, M.M.

2004-12-01

Recent 2{omega} laser propagation and stimulated Raman backscatter (SRS) experiments performed on the Helen laser have been analyzed using the radiation-hydrodynamics code HYDRA [M. M. Marinak, G. D. Kerbel, N. A. Gentile, O. Jones, D. Munro, S. Pollaine, T. R. Dittrich, and S. W. Haan, Phys. Plasmas 8, 2275 (2001)]. These experiments utilized two diagnostics sensitive to the hydrodynamics of gasbag targets: a fast x-ray framing camera (FXI) and a SRS streak spectrometer. With a newly implemented nonlocal thermal transport model, HYDRA is able to reproduce many features seen in the FXI images and the SRS streak spectra. Experimental andmore » simulated side-on FXI images suggest that propagation can be explained by classical laser absorption and the resulting hydrodynamics. Synthetic SRS spectra generated from the HYDRA results reproduce the details of the experimental SRS streak spectra. Most features in the synthetic spectra can be explained solely by axial density and temperature gradients. The total SRS backscatter increases with initial gasbag fill density up to {approx_equal}0.08 times the critical density, then decreases. Data from a near-backscatter imaging camera show that severe beam spray is not responsible for the trend in total backscatter. Filamentation does not appear to be a significant factor in gasbag hydrodynamics. The simulation and analysis techniques established here can be used in ongoing experimental campaigns on the Omega laser facility and the National Ignition Facility.« less

Implementation and Testing of Turbulence Models for the F18-HARV Simulation

NASA Technical Reports Server (NTRS)

Yeager, Jessie C.

1998-01-01

This report presents three methods of implementing the Dryden power spectral density model for atmospheric turbulence. Included are the equations which define the three methods and computer source code written in Advanced Continuous Simulation Language to implement the equations. Time-history plots and sample statistics of simulated turbulence results from executing the code in a test program are also presented. Power spectral densities were computed for sample sequences of turbulence and are plotted for comparison with the Dryden spectra. The three model implementations were installed in a nonlinear six-degree-of-freedom simulation of the High Alpha Research Vehicle airplane. Aircraft simulation responses to turbulence generated with the three implementations are presented as plots.

Raman spectroscopy of murine bone in response to simulated spaceflight conditions

NASA Astrophysics Data System (ADS)

Mandair, Gurjit S.; Bateman, Ted A.; Morris, Michael D.

2009-02-01

Astronauts exposed to spaceflight conditions can lose 1-2% of their bone mineral density per month from the weight-bearing portions of the skeletal system. Low bone mineral density, termed osteopenia, is the result of decreased bone formation and/or increased bone resorption. In this study, Raman spectroscopy is used to examine if the physicochemical composition of murine femurs is altered in response to simulated spaceflight conditions (hindlimb suspension). Female C57BL/6J mice, aged 53 days, were divided into ground control and simulated spaceflight groups for a period of 12 days, modeling the experiment profile of mice flown on Space Shuttle flight STS-108. After the study, the mice were sacrificed and femur specimens harvested. Mid-diaphysis sections were probed using near-infrared Raman microscopy. Spectra were collected at various anatomical sites (anterior, lateral, medial, and posterior quadrants) and/or cortical locations (periosteal, midosteal, and endosteal). Chemometric recovery of spectra was employed to reduce signal contributions from the epoxy embedding agent. Mean values for mineralization, carbonation, crystallinity, and other parameters associated with the matrix were estimated. Correlations between mineralization and carbonation were observed, despite the small absolute changes between the two groups. We present more detailed analysis of this data and comment on the prospects for Raman spectroscopic evaluation of bone quality in hindlimb suspended (HLS) specimens.

Validation of a FAST model of the Statoil-Hywind Demo floating wind turbine

DOE PAGES

Driscoll, Frederick; Jonkman, Jason; Robertson, Amy; ...

2016-10-13

To assess the accuracy of the National Renewable Energy Laboratory's (NREL's) FAST simulation tool for modeling the coupled response of floating offshore wind turbines under realistic open-ocean conditions, NREL developed a FAST model of the Statoil Hywind Demo floating offshore wind turbine, and validated simulation results against field measurements. Field data were provided by Statoil, which conducted a comprehensive test measurement campaign of its demonstration system, a 2.3-MW Siemens turbine mounted on a spar substructure deployed about 10 km off the island of Karmoy in Norway. A top-down approach was used to develop the FAST model, starting with modeling themore » blades and working down to the mooring system. Design data provided by Siemens and Statoil were used to specify the structural, aerodynamic, and dynamic properties. Measured wind speeds and wave spectra were used to develop the wind and wave conditions used in the model. The overall system performance and behavior were validated for eight sets of field measurements that span a wide range of operating conditions. The simulated controller response accurately reproduced the measured blade pitch and power. In conclusion, the structural and blade loads and spectra of platform motion agree well with the measured data.« less

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.

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

Lessard, Francois; Archambault, Louis; Plamondon, Mathieu

Purpose: Photon dosimetry in the kilovolt (kV) energy range represents a major challenge for diagnostic and interventional radiology and superficial therapy. Plastic scintillation detectors (PSDs) are potentially good candidates for this task. This study proposes a simple way to obtain accurate correction factors to compensate for the response of PSDs to photon energies between 80 and 150 kVp. The performance of PSDs is also investigated to determine their potential usefulness in the diagnostic energy range. Methods: A 1-mm-diameter, 10-mm-long PSD was irradiated by a Therapax SXT 150 unit using five different beam qualities made of tube potentials ranging from 80more » to 150 kVp and filtration thickness ranging from 0.8 to 0.2 mmAl + 1.0 mmCu. The light emitted by the detector was collected using an 8-m-long optical fiber and a polychromatic photodiode, which converted the scintillation photons to an electrical current. The PSD response was compared with the reference free air dose rate measured with a calibrated Farmer NE2571 ionization chamber. PSD measurements were corrected using spectra-weighted corrections, accounting for mass energy-absorption coefficient differences between the sensitive volumes of the ionization chamber and the PSD, as suggested by large cavity theory (LCT). Beam spectra were obtained from x-ray simulation software and validated experimentally using a CdTe spectrometer. Correction factors were also obtained using Monte Carlo (MC) simulations. Percent depth dose (PDD) measurements were compensated for beam hardening using the LCT correction method. These PDD measurements were compared with uncorrected PSD data, PDD measurements obtained using Gafchromic films, Monte Carlo simulations, and previous data. Results: For each beam quality used, the authors observed an increase of the energy response with effective energy when no correction was applied to the PSD response. Using the LCT correction, the PSD response was almost energy independent, with a residual 2.1% coefficient of variation (COV) over the 80-150-kVp energy range. Monte Carlo corrections reduced the COV to 1.4% over this energy range. All PDD measurements were in good agreement with one another except for the uncorrected PSD data, in which an over-response was observed with depth (13% at 10 cm with a 100 kVp beam), showing that beam hardening had a non-negligible effect on the PSD response. A correction based on LCT compensated very well for this effect, reducing the over-response to 3%.Conclusion: In the diagnostic energy range, PSDs show high-energy dependence, which can be corrected using spectra-weighted mass energy-absorption coefficients, showing no considerable sign of quenching between these energies. Correction factors obtained by Monte Carlo simulations confirm that the approximations made by LCT corrections are valid. Thus, PSDs could be useful for real-time dosimetry in radiology applications.« less

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.

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.

Time-dependent, x-ray spectral unfolds and brightness temperatures for intense Li{sup +} ion beam-driven hohlraums

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

Fehl, D.L.; Chandler, G.A.; Biggs, F.

X-ray-producing hohlraums are being studied as indirect drives for inertial confinement fusion targets. In a 1994 target series on the PBFAII accelerator, cylindrical hohlraum targets were heated by an intense Li{sup +} ion beam and viewed by an array of 13 time-resolved, filtered x-ray detectors (XRDs). The unfold operator (UFO) code and its suite of auxiliary functions were used extensively in obtaining time-resolved x-ray spectra and radiation temperatures from this diagnostic. The UFO was also used to obtain fitted response functions from calibration data, to simulate data from blackbody x-ray spectra of interest, to determine the suitability of various unfoldingmore » parameters (e.g., energy domain, energy partition, smoothing conditions, and basis functions), to interpolate the XRD signal traces, and to unfold experimental data. The simulation capabilities of the code were useful in understanding an anomalous feature in the unfolded spectra at low photon energies ({le}100 eV). Uncertainties in the differential and energy-integrated unfolded spectra were estimated from uncertainties in the data. The time{endash}history of the radiation temperature agreed well with independent calculations of the wall temperature in the hohlraum. {copyright} {ital 1997 American Institute of Physics.}« less

Use of borated polyethylene to improve low energy response of a prompt gamma based neutron dosimeter

NASA Astrophysics Data System (ADS)

Priyada, P.; Ashwini, U.; Sarkar, P. K.

2016-05-01

The feasibility of using a combined sample of borated polyethylene and normal polyethylene to estimate neutron ambient dose equivalent from measured prompt gamma emissions is investigated theoretically to demonstrate improvements in low energy neutron dose response compared to only polyethylene. Monte Carlo simulations have been carried out using the FLUKA code to calculate the response of boron, hydrogen and carbon prompt gamma emissions to mono energetic neutrons. The weighted least square method is employed to arrive at the best linear combination of these responses that approximates the ICRP fluence to dose conversion coefficients well in the energy range of 10-8 MeV to 14 MeV. The configuration of the combined system is optimized through FLUKA simulations. The proposed method is validated theoretically with five different workplace neutron spectra with satisfactory outcome.

Monte Carlo simulation of reflection spectra of random multilayer media strongly scattering and absorbing light

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

Meglinskii, I V

2001-12-31

The reflection spectra of a multilayer random medium - the human skin - strongly scattering and absorbing light are numerically simulated. The propagation of light in the medium and the absorption spectra are simulated by the stochastic Monte Carlo method, which combines schemes for calculations of real photon trajectories and the statistical weight method. The model takes into account the inhomogeneous spatial distribution of blood vessels, water, and melanin, the degree of blood oxygenation, and the hematocrit index. The attenuation of the incident radiation caused by reflection and refraction at Fresnel boundaries of layers inside the medium is also considered.more » The simulated reflection spectra are compared with the experimental reflection spectra of the human skin. It is shown that a set of parameters that was used to describe the optical properties of skin layers and their possible variations, despite being far from complete, is nevertheless sufficient for the simulation of the reflection spectra of the human skin and their quantitative analysis. (laser applications and other topics in quantum electronics)« less

Cardiorespiratory dynamic response to mental stress: a multivariate time-frequency analysis.

PubMed

Widjaja, Devy; Orini, Michele; Vlemincx, Elke; Van Huffel, Sabine

2013-01-01

Mental stress is a growing problem in our society. In order to deal with this, it is important to understand the underlying stress mechanisms. In this study, we aim to determine how the cardiorespiratory interactions are affected by mental arithmetic stress and attention. We conduct cross time-frequency (TF) analyses to assess the cardiorespiratory coupling. In addition, we introduce partial TF spectra to separate variations in the RR interval series that are linearly related to respiration from RR interval variations (RRV) that are not related to respiration. The performance of partial spectra is evaluated in two simulation studies. Time-varying parameters, such as instantaneous powers and frequencies, are derived from the computed spectra. Statistical analysis is carried out continuously in time to evaluate the dynamic response to mental stress and attention. The results show an increased heart and respiratory rate during stress and attention, compared to a resting condition. Also a fast reduction in vagal activity is noted. The partial TF analysis reveals a faster reduction of RRV power related to (3 s) than unrelated to (30 s) respiration, demonstrating that the autonomic response to mental stress is driven by mechanisms characterized by different temporal scales.

Laboratory measurements of radiance and reflectance spectra of dilute primary-treated sewage sludge

NASA Technical Reports Server (NTRS)

Usry, J. W.; Witte, W. G.; Whitlock, C. H.; Gurganus, E. A.

1977-01-01

The feasibility of remotely monitoring ocean dumping of waste products such as acid and sewage sludge is evaluated. The laboratory arrangement, solar simulator, and test results from three experiments conducted in the laboratory are described. Radiance and reflectance spectra are presented for primary-treated sewage sludge mixed with two types of base water. Results indicate that upwelled reflectance varies in a near-linear manner with concentration and that the sludge has a practically flat signal response between 420 and 970 nm. Well-defined upwelled reflectance spectra were obtained for the sewage-sludge mixtures at all wavelengths and concentrations. The spectral-reflectance values appeared to be influenced by the type of base water, but this influence was small, especially for the mixtures with low concentrations of sewage sludge.

Retrieving plasmonic field information from metallic nanospheres using attosecond photoelectron streaking spectroscopy

NASA Astrophysics Data System (ADS)

Li, Jianxiong; Saydanzad, Erfan; Thumm, Uwe

2017-04-01

Streaked photoemission by attosecond extreme ultraviolet (XUV) pulses into an infrared (IR) or visible streaking pulse, holds promise for imaging with sub-fs time resolution the dielectric plasmonic response of metallic nanoparticles to the IR or visible streaking pulse. We calculated the plasmonic field induced by streaking pulses for 10 to 200 nm diameter Au, Ag, and Cu nanospheres and obtained streaked photoelectron spectra by employing our quantum-mechanical model. Our simulated spectra show significant oscillation-amplitude enhancements and phase shifts for all three metals (relative to spectra that are calculated without including the induced plasmonic field) and allow the reconstruction of the plasmonic field enhancements and phase shifts for each material. Supported by the US NSD-EPSCoR program, NSF, and DoE.

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.

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.

Structuring Light to Manipulate Multipolar Resonances for Metamaterial Applications

NASA Astrophysics Data System (ADS)

Das, Tanya

Multipolar electromagnetic phenomena in sub-wavelength resonators are at the heart of metamaterial science and technology. Typically, researchers engineer multipolar light-matter interactions by modifying the size, shape, and composition of the resonators. Here, we instead engineer multipolar interactions by modifying properties of the incident radiation. In this dissertation, we propose a new framework for determining the scattering response of resonators based on properties of the local excitation field. First, we derive an analytical theory to determine the scattering response of spherical nanoparticles under any type of illumination. Using this theory, we demonstrate the ability to drastically manipulate the scattering properties of a spherical nanoparticle by varying the illumination and demonstrate excitation of a longitudinal quadrupole mode that cannot be accessed with conventional illumination. Next, we investigate the response of dielectric dimer structures illuminated by cylindrical vector beams. Using finite-difference time-domain simulations, we demonstrate significant modification of the scattering spectra of dimer antennas and reveal how the illumination condition gives rise to these spectra through manipulation of electric and magnetic mode hybridization. Finally, we present a simple and efficient numerical simulation based on local field principles for extracting the multipolar response of any resonator under illumination by structured light. This dissertation enhances the understanding of fundamental light-matter interactions in metamaterials and lays the foundation for researchers to identify, quantify, and manipulate multipolar light-matter interactions through optical beam engineering.

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.

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.

Detached Eddy Simulation of Flap Side-Edge Flow

NASA Technical Reports Server (NTRS)

Balakrishnan, Shankar K.; Shariff, Karim R.

2016-01-01

Detached Eddy Simulation (DES) of flap side-edge flow was performed with a wing and half-span flap configuration used in previous experimental and numerical studies. The focus of the study is the unsteady flow features responsible for the production of far-field noise. The simulation was performed at a Reynolds number (based on the main wing chord) of 3.7 million. Reynolds Averaged Navier-Stokes (RANS) simulations were performed as a precursor to the DES. The results of these precursor simulations match previous experimental and RANS results closely. Although the present DES simulations have not reached statistical stationary yet, some unsteady features of the developing flap side-edge flowfield are presented. In the final paper it is expected that statistically stationary results will be presented including comparisons of surface pressure spectra with experimental data.

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.

Statistical Properties of Maximum Likelihood Estimators of Power Law Spectra Information

NASA Technical Reports Server (NTRS)

Howell, L. W., Jr.

2003-01-01

A simple power law model consisting of a single spectral index, sigma(sub 2), is believed to be an adequate description of the galactic cosmic-ray (GCR) proton flux at energies below 10(exp 13) eV, with a transition at the knee energy, E(sub k), to a steeper spectral index sigma(sub 2) greater than sigma(sub 1) above E(sub k). The maximum likelihood (ML) procedure was developed for estimating the single parameter sigma(sub 1) of a simple power law energy spectrum and generalized to estimate the three spectral parameters of the broken power law energy spectrum from simulated detector responses and real cosmic-ray data. The statistical properties of the ML estimator were investigated and shown to have the three desirable properties: (Pl) consistency (asymptotically unbiased), (P2) efficiency (asymptotically attains the Cramer-Rao minimum variance bound), and (P3) asymptotically normally distributed, under a wide range of potential detector response functions. Attainment of these properties necessarily implies that the ML estimation procedure provides the best unbiased estimator possible. While simulation studies can easily determine if a given estimation procedure provides an unbiased estimate of the spectra information, and whether or not the estimator is approximately normally distributed, attainment of the Cramer-Rao bound (CRB) can only be ascertained by calculating the CRB for an assumed energy spectrum- detector response function combination, which can be quite formidable in practice. However, the effort in calculating the CRB is very worthwhile because it provides the necessary means to compare the efficiency of competing estimation techniques and, furthermore, provides a stopping rule in the search for the best unbiased estimator. Consequently, the CRB for both the simple and broken power law energy spectra are derived herein and the conditions under which they are stained in practice are investigated.

Changes of brain response induced by simulated weightlessness

NASA Astrophysics Data System (ADS)

Wei, Jinhe; Yan, Gongdong; Guan, Zhiqiang

The characteristics change of brain response was studied during 15° head-down tilt (HDT) comparing with 45° head-up tilt (HUT). The brain responses evaluated included the EEG power spectra change at rest and during mental arithmetic, and the event-related potentials (ERPs) of somatosensory, selective attention and mental arithmetic activities. The prominent feature of brain response change during HDT revealed that the brain function was inhibited to some extent. Such inhibition included that the significant increment of "40Hz" activity during HUT arithmetic almost disappeared during HDT arithmetic, and that the positive-potential effect induced by HDT presented in all kinds of ERPs measured, but the slow negative wave reflecting mental arithmetic and memory process was elongated. These data suggest that the brain function be affected profoundly by the simulated weightlessness, therefore, the brain function change during space flight should be studied systematically.

Linear Dichroism in Angle-Resolved Core-Level Photoemission Spectra Reflecting 4f Ground-State Symmetry of Strongly Correlated Cubic Pr Compounds

NASA Astrophysics Data System (ADS)

Hamamoto, Satoru; Fujioka, Shuhei; Kanai, Yuina; Yamagami, Kohei; Nakatani, Yasuhiro; Nakagawa, Koya; Fujiwara, Hidenori; Kiss, Takayuki; Higashiya, Atsushi; Yamasaki, Atsushi; Kadono, Toshiharu; Imada, Shin; Tanaka, Arata; Tamasaku, Kenji; Yabashi, Makina; Ishikawa, Tetsuya; Matsumoto, Keisuke T.; Onimaru, Takahiro; Takabatake, Toshiro; Sekiyama, Akira

2017-12-01

We report experimentally observed linear dichroism in angle-resolved core-level photoemission spectra of PrIr2Zn20 and PrB6 with cubic symmetry. The different anisotropic 4f charge distributions between the compounds due to the crystalline-electric-field splitting are responsible for the difference in the linear dichroism, which has been verified by spectral simulations with the full multiplet theory for a single-site Pr3+ ion with cubic symmetry. The observed linear dichroism and polarization-dependent spectra in two different photoelectron directions for PrIr2Zn20 are reproduced by theoretical analysis for the Γ3 ground state, whereas those of the Pr 3d and 4d core levels indicate the Γ5 ground state for PrB6.

A first-principles study of the influence of helium atoms on the optical response of small silver clusters.

PubMed

Pereiro, M; Baldomir, D; Arias, J E

2011-02-28

Optical excitation spectra of Ag(n) and Ag(n)@He(60) (n = 2, 8) clusters are investigated in the framework of the time-dependent density functional theory (TDDFT) within the linear response regime. We have performed the ab initio calculations for two different exact exchange functionals (GGA-exact and LDA-exact). The computed spectra of Ag(n)@He(60) clusters with the GGA-exact functional accounting for exchange-correlation effects are found to be generally in a relatively good agreement with the experiment. A strategy is proposed to obtain the ground-state structures of the Ag(n)@He(60) clusters and in the initial process of the geometry optimization, the He environment is simulated with buckyballs. A redshift of the silver clusters spectra is observed in the He environment with respect to the ones of bare silver clusters. This observation is discussed and explained in terms of a contraction of the Ag-He bonding length and a consequent confinement of the s valence electrons in silver clusters. Likewise, the Mie-Gans predictions combined with our TDDFT calculations also show that the dielectric effect produced by the He matrix is considerably less important in explaining the redshifting observed in the optical spectra of Ag(n)@He(60) clusters.

Characterization of detector-systems based on CeBr3, LaBr3, SrI2 and CdZnTe for the use as dosemeters

NASA Astrophysics Data System (ADS)

Kessler, P.; Behnke, B.; Dombrowski, H.; Neumaier, S.

2017-11-01

For the upgrade of existing dosimetric early warning networks in Europe spectrometric detectors based on CeBr3, LaBr3, SrI2, and CdZnTe are investigated as possible substitutes for the current detector generation which is mainly based on gas filled detectors. The additional information on the nuclide vector which can be derived from the spectra of γ-radiation is highly useful for an appropriate response in case of a nuclear or radiological accident. The measured γ-spectra will be converted into ambient dose equivalent H* (10) using a method where the spectrum is subdivided into multiple energy bands. For each band the conversion coefficients from count rate to dose rate is determined. The derivation of these conversion coefficients is explained in this work. Both experimental and simulative approaches are investigated using quasi-mono-energetic γ-sources and synthetic spectra from Monte-Carlo simulations to determine the conversion coefficients for each detector type. Finally, precision of the obtained characterization is checked by irradiation of the detectors in different well-known photon fields with traceable dose rates.

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.

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.

Digital filtering and model updating methods for improving the robustness of near-infrared multivariate calibrations.

PubMed

Kramer, Kirsten E; Small, Gary W

2009-02-01

Fourier transform near-infrared (NIR) transmission spectra are used for quantitative analysis of glucose for 17 sets of prediction data sampled as much as six months outside the timeframe of the corresponding calibration data. Aqueous samples containing physiological levels of glucose in a matrix of bovine serum albumin and triacetin are used to simulate clinical samples such as blood plasma. Background spectra of a single analyte-free matrix sample acquired during the instrumental warm-up period on the prediction day are used for calibration updating and for determining the optimal frequency response of a preprocessing infinite impulse response time-domain digital filter. By tuning the filter and the calibration model to the specific instrumental response associated with the prediction day, the calibration model is given enhanced ability to operate over time. This methodology is demonstrated in conjunction with partial least squares calibration models built with a spectral range of 4700-4300 cm(-1). By using a subset of the background spectra to evaluate the prediction performance of the updated model, projections can be made regarding the success of subsequent glucose predictions. If a threshold standard error of prediction (SEP) of 1.5 mM is used to establish successful model performance with the glucose samples, the corresponding threshold for the SEP of the background spectra is found to be 1.3 mM. For calibration updating in conjunction with digital filtering, SEP values of all 17 prediction sets collected over 3-178 days displaced from the calibration data are below 1.5 mM. In addition, the diagnostic based on the background spectra correctly assesses the prediction performance in 16 of the 17 cases.

Sideband characterization and atmospheric observations with various 340 GHz heterodyne receivers

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

Renker, Matthias, E-mail: renker@iap.unibe.ch; Murk, Axel; Rea, Simon P.

2014-08-15

This paper describes sideband response measurements and atmospheric observations with a double sideband and two Single Sideband (SSB) receiver prototypes developed for the multi-beam limb sounder instrument stratosphere-troposphere exchange and climate monitor radiometer. We first show an advanced Fourier-Transform Spectroscopy (FTS) method for sideband response and spurious signal characterization. We then present sideband response measurements of the different prototype receivers and we compare the results of the SSB receivers with sideband measurements by injecting a continuous wave signal into the upper and lower sidebands. The receivers were integrated into a total-power radiometer and atmospheric observations were carried out. The observedmore » spectra were compared to forward model spectra to conclude on the sideband characteristics of the different receivers. The two sideband characterization methods show a high degree of agreement for both SSB receivers with various local oscillator settings. The measured sideband response was used to correct the forward model simulations. This improves the agreement with the atmospheric observations and explains spectral features caused by an unbalanced sideband response. The FTS method also allows to quantify the influence of spurious harmonic responses of the receiver.« less

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.

Influence of phantom materials on the energy dependence of LiF:Mg,Ti thermoluminescent dosimeters exposed to 20-300 kV narrow x-ray spectra, 137Cs and 60Co photons.

PubMed

Massillon-J L, G; Cabrera-Santiago, A; Minniti, R; O'Brien, M; Soares, C G

2014-08-07

LiF:Mg,Ti, are widely used to estimate absorbed-dose received by patients during diagnostic or medical treatment. Conveniently, measurements are usually made in plastic phantoms. However, experimental conditions vary from one group to another and consequently, a lack of consensus data exists for the energy dependence of thermoluminescent (TL) response. This work investigated the energy dependence of TLD-100 TL-response and the effect of irradiating the dosimeters in different phantom materials for a broad range of energy photons in an attempt to understand the parameters that affect the discrepancies reported by various research groups. TLD-100s were exposed to 20-300 kV narrow x-ray spectra, (137)Cs and (60)Co photons. Measurements were performed in air, PMMA, wt1, polystyrene and TLDS as surrounding material. Total air-kerma values delivered were between 50 and 150 mGy for x-rays and 50 mGy for (137)Cs and (60)Co beams; each dosimeter was irradiated individually. Relative response, R, defined as the TL-response per air-kerma and relative efficiency, RE, described as the TL-response per absorbed-dose (obtained through Monte Carlo (MC) and analytically) were used to describe the TL-response. Both R and RE are normalized to the responses in a (60)Co beam. The results indicate that the use of different phantom materials affects the TL-response and this response varies with energy and material type. MC simulations reproduced qualitatively the experimental data: a) R increases, reaches a maximum at ~25 keV and decreases; b) RE decreases, down to a minimum at ~60 keV, increases to a maximum at ~150 keV and after decreases. Independent of the phantom materials, RE strongly depends on how the absorbed dose is evaluated and the discrepancies between RE evaluated analytically and by MC simulation are around 4% and 18%, dependent on the photon energy. The comparison between our results and that reported in the literature suggests that the discrepancy observed between different research groups appears to be most likely related to supralinearity effect, phantom materials, difference on the energy-spectra and geometry conditions during each experiment rather than parameters such as heating-rate or annealing procedure, which was supported by MC simulation. From the results obtained in this work and the strict analysis performed, we can conclude that for clinical applications of TLD-100, special attention must be taken when published data are used to convert TL calibration curve from (60)Co to low-energy photons. Otherwise, this can lead to incorrect results when later used to measure absorbed dose in human tissue.

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…

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.

An End-to-End simulator for the development of atmospheric corrections and temperature - emissivity separation algorithms in the TIR spectral domain

NASA Astrophysics Data System (ADS)

Rock, Gilles; Fischer, Kim; Schlerf, Martin; Gerhards, Max; Udelhoven, Thomas

2017-04-01

The development and optimization of image processing algorithms requires the availability of datasets depicting every step from earth surface to the sensor's detector. The lack of ground truth data obliges to develop algorithms on simulated data. The simulation of hyperspectral remote sensing data is a useful tool for a variety of tasks such as the design of systems, the understanding of the image formation process, and the development and validation of data processing algorithms. An end-to-end simulator has been set up consisting of a forward simulator, a backward simulator and a validation module. The forward simulator derives radiance datasets based on laboratory sample spectra, applies atmospheric contributions using radiative transfer equations, and simulates the instrument response using configurable sensor models. This is followed by the backward simulation branch, consisting of an atmospheric correction (AC), a temperature and emissivity separation (TES) or a hybrid AC and TES algorithm. An independent validation module allows the comparison between input and output dataset and the benchmarking of different processing algorithms. In this study, hyperspectral thermal infrared scenes of a variety of surfaces have been simulated to analyze existing AC and TES algorithms. The ARTEMISS algorithm was optimized and benchmarked against the original implementations. The errors in TES were found to be related to incorrect water vapor retrieval. The atmospheric characterization could be optimized resulting in increasing accuracies in temperature and emissivity retrieval. Airborne datasets of different spectral resolutions were simulated from terrestrial HyperCam-LW measurements. The simulated airborne radiance spectra were subjected to atmospheric correction and TES and further used for a plant species classification study analyzing effects related to noise and mixed pixels.

Shock loading predictions from application of indicial theory to shock-turbulence interactions

NASA Technical Reports Server (NTRS)

Keefe, Laurence R.; Nixon, David

1991-01-01

A sequence of steps that permits prediction of some of the characteristics of the pressure field beneath a fluctuating shock wave from knowledge of the oncoming turbulent boundary layer is presented. The theory first predicts the power spectrum and pdf of the position and velocity of the shock wave, which are then used to obtain the shock frequency distribution, and the pdf of the pressure field, as a function of position within the interaction region. To test the validity of the crucial assumption of linearity, the indicial response of a normal shock is calculated from numerical simulation. This indicial response, after being fit by a simple relaxation model, is used to predict the shock position and velocity spectra, along with the shock passage frequency distribution. The low frequency portion of the shock spectra, where most of the energy is concentrated, is satisfactorily predicted by this method.

Shock and vibration technology with applications to electrical systems

NASA Technical Reports Server (NTRS)

Eshleman, R. L.

1972-01-01

A survey is presented of shock and vibration technology for electrical systems developed by the aerospace programs. The shock environment is surveyed along with new techniques for modeling, computer simulation, damping, and response analysis. Design techniques based on the use of analog computers, shock spectra, optimization, and nonlinear isolation are discussed. Shock mounting of rotors for performance and survival, and vibration isolation techniques are reviewed.

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.

Coherent Two-Dimensional Terahertz Magnetic Resonance Spectroscopy of Collective Spin Waves.

PubMed

Lu, Jian; Li, Xian; Hwang, Harold Y; Ofori-Okai, Benjamin K; Kurihara, Takayuki; Suemoto, Tohru; Nelson, Keith A

2017-05-19

We report a demonstration of two-dimensional (2D) terahertz (THz) magnetic resonance spectroscopy using the magnetic fields of two time-delayed THz pulses. We apply the methodology to directly reveal the nonlinear responses of collective spin waves (magnons) in a canted antiferromagnetic crystal. The 2D THz spectra show all of the third-order nonlinear magnon signals including magnon spin echoes, and 2-quantum signals that reveal pairwise correlations between magnons at the Brillouin zone center. We also observe second-order nonlinear magnon signals showing resonance-enhanced second-harmonic and difference-frequency generation. Numerical simulations of the spin dynamics reproduce all of the spectral features in excellent agreement with the experimental 2D THz spectra.

Gamma-Ray Simulated Spectrum Deconvolution of a LaBr₃ 1-in. x 1-in. Scintillator for Nondestructive ATR Fuel Burnup On-Site Predictions

DOE PAGES

Navarro, Jorge; Ring, Terry A.; Nigg, David W.

2015-03-01

A deconvolution method for a LaBr₃ 1"x1" detector for nondestructive Advanced Test Reactor (ATR) fuel burnup applications was developed. The method consisted of obtaining the detector response function, applying a deconvolution algorithm to 1”x1” LaBr₃ simulated, data along with evaluating the effects that deconvolution have on nondestructively determining ATR fuel burnup. The simulated response function of the detector was obtained using MCNPX as well with experimental data. The Maximum-Likelihood Expectation Maximization (MLEM) deconvolution algorithm was selected to enhance one-isotope source-simulated and fuel- simulated spectra. The final evaluation of the study consisted of measuring the performance of the fuel burnup calibrationmore » curve for the convoluted and deconvoluted cases. The methodology was developed in order to help design a reliable, high resolution, rugged and robust detection system for the ATR fuel canal capable of collecting high performance data for model validation, along with a system that can calculate burnup and using experimental scintillator detector data.« less

Statistical Properties of Maximum Likelihood Estimators of Power Law Spectra Information

NASA Technical Reports Server (NTRS)

Howell, L. W.

2002-01-01

A simple power law model consisting of a single spectral index, a is believed to be an adequate description of the galactic cosmic-ray (GCR) proton flux at energies below 10(exp 13) eV, with a transition at the knee energy, E(sub k), to a steeper spectral index alpha(sub 2) greater than alpha(sub 1) above E(sub k). The Maximum likelihood (ML) procedure was developed for estimating the single parameter alpha(sub 1) of a simple power law energy spectrum and generalized to estimate the three spectral parameters of the broken power law energy spectrum from simulated detector responses and real cosmic-ray data. The statistical properties of the ML estimator were investigated and shown to have the three desirable properties: (P1) consistency (asymptotically unbiased). (P2) efficiency asymptotically attains the Cramer-Rao minimum variance bound), and (P3) asymptotically normally distributed, under a wide range of potential detector response functions. Attainment of these properties necessarily implies that the ML estimation procedure provides the best unbiased estimator possible. While simulation studies can easily determine if a given estimation procedure provides an unbiased estimate of the spectra information, and whether or not the estimator is approximately normally distributed, attainment of the Cramer-Rao bound (CRB) can only he ascertained by calculating the CRB for an assumed energy spectrum-detector response function combination, which can be quite formidable in practice. However. the effort in calculating the CRB is very worthwhile because it provides the necessary means to compare the efficiency of competing estimation techniques and, furthermore, provides a stopping rule in the search for the best unbiased estimator. Consequently, the CRB for both the simple and broken power law energy spectra are derived herein and the conditions under which they are attained in practice are investigated. The ML technique is then extended to estimate spectra information from an arbitrary number of astrophysics data sets produced by vastly different science instruments. This theory and its successful implementation will facilitate the interpretation of spectral information from multiple astrophysics missions and thereby permit the derivation of superior spectral parameter estimates based on the combination of data sets.

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…

Response function and linearity for high energy γ-rays in large volume LaBr3:Ce detectors

NASA Astrophysics Data System (ADS)

Gosta, G.; Blasi, N.; Camera, F.; Million, B.; Giaz, A.; Wieland, O.; Rossi, F. M.; Utsunomiya, H.; Ari-izumi, T.; Takenaka, D.; Filipescu, D.; Gheorghe, I.

2018-01-01

The response function to high energy γ-rays of two large volume LaBr3:Ce crystals (3.5"x8") and the linearity of the coupled PMT's were investigated at the NewSUBARU facility, where γ-rays in the energy range 6-38 MeV were produced and sent into the detectors. Monte Carlo simulations were performed to reproduce the experimental spectra. The photopeak and interaction efficiencies were also evaluated both in case of a collimated beam and an isotropic source.

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

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.

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 IMPORTANCE OF WIDE-FIELD FOREGROUND REMOVAL FOR 21 cm COSMOLOGY: A DEMONSTRATION WITH EARLY MWA EPOCH OF REIONIZATION OBSERVATIONS

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

Pober, J. C.; Hazelton, B. J.; Beardsley, A. P.

2016-03-01

In this paper we present observations, simulations, and analysis demonstrating the direct connection between the location of foreground emission on the sky and its location in cosmological power spectra from interferometric redshifted 21 cm experiments. We begin with a heuristic formalism for understanding the mapping of sky coordinates into the cylindrically averaged power spectra measurements used by 21 cm experiments, with a focus on the effects of the instrument beam response and the associated sidelobes. We then demonstrate this mapping by analyzing power spectra with both simulated and observed data from the Murchison Widefield Array. We find that removing amore » foreground model that includes sources in both the main field of view and the first sidelobes reduces the contamination in high k{sub ∥} modes by several per cent relative to a model that only includes sources in the main field of view, with the completeness of the foreground model setting the principal limitation on the amount of power removed. While small, a percent-level amount of foreground power is in itself more than enough to prevent recovery of any Epoch of Reionization signal from these modes. This result demonstrates that foreground subtraction for redshifted 21 cm experiments is truly a wide-field problem, and algorithms and simulations must extend beyond the instrument’s main field of view to potentially recover the full 21 cm power spectrum.« less

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.

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

Analysis of MCNP simulated gamma spectra of CdTe detectors for boron neutron capture therapy.

PubMed

Winkler, Alexander; Koivunoro, Hanna; Savolainen, Sauli

2017-06-01

The next step in the boron neutron capture therapy (BNCT) is the real time imaging of the boron concentration in healthy and tumor tissue. Monte Carlo simulations are employed to predict the detector response required to realize single-photon emission computed tomography in BNCT, but have failed to correctly resemble measured data for cadmium telluride detectors. In this study we have tested the gamma production cross-section data tables of commonly used libraries in the Monte Carlo code MCNP in comparison to measurements. The cross section data table TENDL-2008-ACE is reproducing measured data best, whilst the commonly used ENDL92 and other studied libraries do not include correct tables for the gamma production from the cadmium neutron capture reaction that is occurring inside the detector. Furthermore, we have discussed the size of the annihilation peaks of spectra obtained by cadmium telluride and germanium detectors. Copyright © 2017 Elsevier Ltd. All rights reserved.

FluorMODgui V3.0: A graphic user interface for the spectral simulation of leaf and canopy chlorophyll fluorescence

NASA Astrophysics Data System (ADS)

Zarco-Tejada, P. J.; Miller, J. R.; Pedrós, R.; Verhoef, W.; Berger, M.

2006-06-01

The FluorMODgui Graphic User Interface (GUI) software package developed within the frame of the FluorMOD project Development of a Vegetation Fluorescence Canopy Model is presented in this manuscript. The FluorMOD project was launched in 2002 by the European Space Agency (ESA) to advance the science of vegetation fluorescence simulation through the development and integration of leaf and canopy fluorescence models based on physical methods. The design of airborne or space missions dedicated to the measurement of solar-induced chlorophyll fluorescence using remote-sensing instruments require physical methods for quantitative feasibility analysis and sensor specification studies. The FluorMODgui model developed as part of this project is designed to simulate the effects of chlorophyll fluorescence at leaf and canopy levels using atmospheric inputs, running the leaf model, FluorMODleaf, and the canopy model, FluorSAIL, independently, through a coupling scheme, and by a multiple iteration protocol to simulate changes in the viewing geometry and atmospheric characteristics. Inputs for the FluorMODleaf model are the number of leaf layers, chlorophyll a+ b content, water equivalent thickness, dry matter content, fluorescence quantum efficiency, temperature, species type, and stoichiometry. Inputs for the FluorSAIL canopy model are a MODTRAN-4 6-parameter spectra or measured direct horizontal irradiance and diffuse irradiance spectra, a soil reflectance spectrum, leaf reflectance & transmittance spectra and a excitation-fluorescence response matrix in upward and downward directions (all from FluorMODleaf), 2 PAR-dependent coefficients for the fluorescence response to light level, relative azimuth angle and viewing zenith angle, canopy leaf area index, leaf inclination distribution function, and a hot spot parameter. Outputs available in the 400-1000 nm spectral range from the graphical user interface, FluorMODgui, are the leaf spectral reflectance and transmittance, and the canopy reflectance, with and without fluorescence effects. In addition, solar and sky irradiance on the ground, radiance with and without fluorescence on the ground, and top-of-atmosphere (TOA) radiances for bare soil and surroundings same as target are also produced. The models and documentation regarding the FluorMOD project can be downloaded at http://www.ias.csic.es/fluormod.

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

The visible signal responsible for proton therapy dosimetry using bare optical fibers is not Čerenkov radiation.

PubMed

Darafsheh, Arash; Taleei, Reza; Kassaee, Alireza; Finlay, Jarod C

2016-11-01

Proton beam dosimetry using bare plastic optical fibers has emerged as a simple approach to proton beam dosimetry. The source of the signal in this method has been attributed to Čerenkov radiation. The aim of this work was a phenomenological study of the nature of the visible light responsible for the signal in bare fiber optic dosimetry of proton therapy beams. Plastic fiber optic probes embedded in solid water phantoms were irradiated with proton beams of energies 100, 180, and 225 MeV produced by a proton therapy cyclotron. Luminescence spectroscopy was performed by a CCD-coupled spectrometer. The spectra were acquired at various depths in phantom to measure the percentage depth dose (PDD) for each beam energy. For comparison, the PDD curves were acquired using a standard multilayer ion chamber device. In order to further analyze the contribution of the Čerenkov radiation in the spectra, Monte Carlo simulation was performed using fluka Monte Carlo code to stochastically simulate radiation transport, ionizing radiation dose deposition, and optical emission of Čerenkov radiation. The measured depth doses using the bare fiber are in agreement with measurements performed by the multilayer ion chamber device, indicating the feasibility of using bare fiber probes for proton beam dosimetry. The spectroscopic study of proton-irradiated fibers showed a continuous spectrum with a shape different from that of Čerenkov radiation. The Monte Carlo simulations confirmed that the amount of the generated Čerenkov light does not follow the radiation absorbed dose in a medium. The source of the optical signal responsible for the proton dose measurement using bare optical fibers is not Čerenkov radiation. It is fluorescence of the plastic material of the fiber.

Variations of petrophysical properties and spectral induced polarization in response to drainage and imbibition: a study on a correlated random tube network

NASA Astrophysics Data System (ADS)

Maineult, Alexis; Jougnot, Damien; Revil, André

2018-02-01

We implement a procedure to simulate the drainage and imbibition in random, 2-D, square networks. We compute the resistivity index, the relative permeability and the characteristic lengths of a correlated network at various saturation states, under the assumption that the surface conductivity can be neglected. These parameters exhibit a hysteretic behaviour. Then, we calculate the spectral induced polarization (SIP) response of the medium, under the assumption that the electrical impedance of each tube follows a local Warburg conductivity model, with identical DC conductivity and chargeability for all the tubes. We evidence that the shape of the SIP spectra depends on the saturation state. The analysis of the evolution of the macroscopic Cole-Cole parameters of the spectra in function of the saturation also behaves hysteretically, except for the Cole-Cole exponent. We also observe a power-law relationship between the macroscopic DC conductivity and time constant and the relative permeability. We also show that the frequency peak of the phase spectra is directly related to the characteristic length and to the relative permeability, underlining the potential interest of SIP measurements for the estimation of the permeability of unsaturated media.

Simulations of the OKE Response in Simple Liquids Using a Polarizable and a Nonpolarizable Force Field.

PubMed

Polok, Kamil

2018-02-08

Recently polarizable force fields are becoming increasingly popular for molecular dynamics simulations. As the signal obtained in the optical Kerr effect (OKE) experiment is due to the polarizability dynamics of the investigated system, a study is conducted in order to compare the experimental results with those obtained with the polarizable AMOEBA force field. The comparison is made in the frequency domain; however, time domain data are also included. The selected molecular systems are the isotropic carbon tetrachloride molecule, the anisotropic chloroform, carbon disulfide and acetone molecules, and the hydrogen-bonded water and methanol molecules. Different dipole-induced-dipole (DID) method variants are used for calculation of the OKE response, showing the importance of use of the all-atom approach with preoptimized atomic polarizabilities. In order to obtain a good intermolecular to intramolecular components amplitude ratio, the isotropic polarizability in the Thole correction needs to be updated between iterations. The convergence of the spectra calculated with different DID variants is also considered, and the approach that appears to be the best gives a very good approximation after three iterations. The comparison of the experimental and simulated spectra shows a rather good agreement for the non-hydrogen-bonded molecules, although the contribution of the reorientation of anisotropic molecules is overestimated. In the case of the hydrogen-bonded molecules, the theoretical spectra are far from the experimental ones. The highly overestimated librational bands indicate excessive polarizability anisotropy introduced by the potential model. Finally, in order to verify the significance of different components of the AMOEBA model, it is gradually simplified and compared with a simple reference potential model. Removal of polarizability shows a tremendous change in the case of hydrogen-bonded liquids, whereas for the other molecules it is of minor importance. The non-hydrogen-bonded liquids are, however, more sensitive to the presence of atomic multipoles in the model.

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.

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.

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.

Using a Full Complex Site Transfer Function to Estimate Strong Ground Motion in Port-au-Prince (Haiti).

NASA Astrophysics Data System (ADS)

ST Fleur, S.; Courboulex, F.; Bertrand, E.; Mercier De Lepinay, B. F.; Hough, S. E.; Boisson, D.; Momplaisir, R.

2017-12-01

To assess the possible impact of a future earthquake in the urban area of Port-au-Prince (Haiti), we have implemented a simulation approach for complex ground motions produced by an earthquake. To this end, we have integrated local site effect in the prediction of strong ground motions in Port-au-Prince using the complex transfer functions method, which takes into account amplitude changes as well as phase changes. This technique is particularly suitable for basins where a conventional 1D digital approach proves inadequate, as is the case in Port-au-Prince. To do this, we use the results of the Standard Spectral Ratio (SSR) approach of St Fleur et al. (2016) to estimate the amplitude of the response of the site to a nearby rock site. Then, we determine the phase difference between sites, interpreted as changes in the phase of the signal related to local site conditions, using the signals of the 2010 earthquake aftershocks records. Finally, the accelerogram of the simulated earthquake is obtain using the technique of the inverse Fourier transform. The results of this study showed that the strongest soil motions are expected in neighborhoods of downtown Port-au-Prince and adjacent hills. In addition, this simulation method by complex transfer functions was validated by comparison with recorded actual data. Our simulated response spectra reproduce very well both the amplitude and the shape of the response spectra of recorded earthquakes. This new approach allowed to reproduce the lengthening of the signal that could be generated by surface waves at certain stations in the city of Port-au-Prince. However, two points of vigilance must be considered: (1) a good signal-to-noise ratio is necessary to obtain a robust estimate of the site-reference phase shift (ratio at least equal to 10); (2) unless the amplitude and phase changes are measured on strong motion records, this technique does not take non-linear effects into account.

Incremental laser space weathering of Allende reveals non-lunar like space weathering effects

NASA Astrophysics Data System (ADS)

Gillis-Davis, Jeffrey J.; Lucey, Paul G.; Bradley, John P.; Ishii, Hope A.; Kaluna, Heather M.; Misra, Anumpam; Connolly, Harold C.

2017-04-01

We report findings from a series of laser-simulated space weathering experiments on Allende, a CV3 carbonaceous chondrite. The purpose of these experiments is to understand how spectra of anhydrous C-complex asteroids might vary as a function of micrometeorite bombardment. Four 0.5-gram aliquots of powdered, unpacked Allende meteorite were incrementally laser weathered with 30 mJ pulses while under vacuum. Radiative transfer modeling of the spectra and Scanning Transmission Electron Microscope (STEM) analyses of the samples show lunar-like similarities and differences in response to laser-simulated space weathering. For instance, laser weathered Allende exhibited lunar-like spectral changes. The overall spectra from visible to near infrared (Vis-NIR) redden and darken, and characteristic absorption bands weaken as a function of laser exposure. Unlike lunar weathering, however, the continuum slope between 450-550 nm does not vary monotonically with laser irradiation. Initially, spectra in this region redden with laser irradiation; then, the visible continua become less red and eventually spectrally bluer. STEM analyses of less mature samples confirm submicroscopic iron metal (SMFe) and micron sized sulfides. More mature samples reveal increased dispersal of Fe-Ni sulfides by the laser, which we infer to be the cause for the non-lunar-like changes in spectral behavior. Spectra of laser weathered Allende are a reasonable match to T- or possibly K-type asteroids; though the spectral match with a parent body is not exact. The key take away is, laser weathered Allende looks spectrally different (i.e., darker, and redder or bluer depending on the wavelength region) than its unweathered spectrum. Consequently, connecting meteorites to asteroids using unweathered spectra of meteorites would result in a different parent body than one matched on the basis of weathered spectra. Further, spectra for these laser weathering experiments may provide an explanation for inconsistencies observed in both laboratory (e.g., Hiroi et al., 2003, 2001; Lazzarin et al., 2006; Moroz et al., 2004, 1996; Shingareva et al., 2004) and telescopic data (Lazzarin et al., 2006; Marchi et al., 2006; Nesvorný et al., 2005).

[Inversion of organic matter content of the north fluvo-aquic soil based on hyperspectral and multi-spectra].

PubMed

Wang, Yan-Cang; Gu, Xiao-He; Zhu, Jin-Shan; Long, Hui-Ling; Xu, Peng; Liao, Qin-Hong

2014-01-01

The present study aims to assess the feasibility of multi-spectral data in monitoring soil organic matter content. The data source comes from hyperspectral measured under laboratory condition, and simulated multi-spectral data from the hyperspectral. According to the reflectance response functions of Landsat TM and HJ-CCD (the Environment and Disaster Reduction Small Satellites, HJ), the hyperspectra were resampled for the corresponding bands of multi-spectral sensors. The correlation between hyperspectral, simulated reflectance spectra and organic matter content was calculated, and used to extract the sensitive bands of the organic matter in the north fluvo-aquic soil. The partial least square regression (PLSR) method was used to establish experiential models to estimate soil organic matter content. Both root mean squared error (RMSE) and coefficient of the determination (R2) were introduced to test the precision and stability of the modes. Results demonstrate that compared with the hyperspectral data, the best model established by simulated multi-spectral data gives a good result for organic matter content, with R2=0.586, and RMSE=0.280. Therefore, using multi-spectral data to predict tide soil organic matter content is feasible.

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

Laboratory simulations of the Vis-NIR spectra of comet 67P using sub-μm sized cosmochemical analogues

NASA Astrophysics Data System (ADS)

Rousseau, B.; Érard, S.; Beck, P.; Quirico, É.; Schmitt, B.; Brissaud, O.; Montes-Hernandez, G.; Capaccioni, F.; Filacchione, G.; Bockelée-Morvan, D.; Leyrat, C.; Ciarniello, M.; Raponi, A.; Kappel, D.; Arnold, G.; Moroz, L. V.; Palomba, E.; Tosi, F.; Virtis Team

2018-05-01

Laboratory spectral measurements of relevant analogue materials were performed in the framework of the Rosetta mission in order to explain the surface spectral properties of comet 67P. Fine powders of coal, iron sulphides, silicates and their mixtures were prepared and their spectra measured in the Vis-IR range. These spectra are compared to a reference spectrum of 67P nucleus obtained with the VIRTIS/Rosetta instrument up to 2.7 μm, excluding the organics band centred at 3.2 μm. The species used are known to be chemical analogues for cometary materials which could be present at the surface of 67P. Grain sizes of the powders range from tens of nanometres to hundreds of micrometres. Some of the mixtures studied here actually reach the very low reflectance level observed by VIRTIS on 67P. The best match is provided by a mixture of sub-micron coal, pyrrhotite, and silicates. Grain sizes are in agreement with the sizes of the dust particles detected by the GIADA, MIDAS and COSIMA instruments on board Rosetta. The coal used in the experiment is responsible for the spectral slope in the visible and infrared ranges. Pyrrhotite, which is strongly absorbing, is responsible for the low albedo observed in the NIR. The darkest components dominate the spectra, especially within intimate mixtures. Depending on sample preparation, pyrrhotite can coat the coal and silicate aggregates. Such coating effects can affect the spectra as much as particle size. In contrast, silicates seem to play a minor role.

Authentic early experience in Medical Education: a socio-cultural analysis identifying important variables in learning interactions within workplaces.

PubMed

Yardley, Sarah; Brosnan, Caragh; Richardson, Jane; Hays, Richard

2013-12-01

This paper addresses the question 'what are the variables influencing social interactions and learning during Authentic Early Experience (AEE)?' AEE is a complex educational intervention for new medical students. Following critique of the existing literature, multiple qualitative methods were used to create a study framework conceptually orientated to a socio-cultural perspective. Study participants were recruited from three groups at one UK medical school: students, workplace supervisors, and medical school faculty. A series of intersecting spectra identified in the data describe dyadic variables that make explicit the parameters within which social interactions are conducted in this setting. Four of the spectra describe social processes related to being in workplaces and developing the ability to manage interactions during authentic early experiences. These are: (1) legitimacy expressed through invited participation or exclusion; (2) finding a role-a spectrum from student identity to doctor mindset; (3) personal perspectives and discomfort in transition from lay to medical; and, (4) taking responsibility for 'risk'-moving from aversion to management through graded progression of responsibility. Four further spectra describe educational consequences of social interactions. These spectra identify how the reality of learning is shaped through social interactions and are (1) generic-specific objectives, (2) parallel-integrated-learning, (3) context specific-transferable learning and (4) performing or simulating-reality. Attention to these variables is important if educators are to maximise constructive learning from AEE. Application of each of the spectra could assist workplace supervisors to maximise the positive learning potential of specific workplaces.

Supernova spectra below strong circumstellar interaction

NASA Astrophysics Data System (ADS)

Leloudas, G.; Hsiao, E. Y.; Johansson, J.; Maeda, K.; Moriya, T. J.; Nordin, J.; Petrushevska, T.; Silverman, J. M.; Sollerman, J.; Stritzinger, M. D.; Taddia, F.; Xu, D.

2015-02-01

We construct spectra of supernovae (SNe) interacting strongly with a circumstellar medium (CSM) by adding SN templates, a black-body continuum, and an emission-line spectrum. In a Monte Carlo simulation we vary a large number of parameters, such as the SN type, brightness and phase, the strength of the CSM interaction, the extinction, and the signal to noise ratio (S/N) of the observed spectrum. We generate more than 800 spectra, distribute them to ten different human classifiers, and study how the different simulation parameters affect the appearance of the spectra and their classification. The SNe IIn showing some structure over the continuum were characterized as "SNe IInS" to allow for a better quantification. We demonstrate that the flux ratio of the underlying SN to the continuum fV is the single most important parameter determining whether a spectrum can be classified correctly. Other parameters, such as extinction, S/N, and the width and strength of the emission lines, do not play a significant role. Thermonuclear SNe get progressively classified as Ia-CSM, IInS, and IIn as fV decreases. The transition between Ia-CSM and IInS occurs at fV ~ 0.2-0.3. It is therefore possible to determine that SNe Ia-CSM are found at the (un-extincted) magnitude range -19.5 >M> -21.6, in very good agreement with observations, and that the faintest SN IIn that can hide a SN Ia has M = -20.1. The literature sample of SNe Ia-CSM shows an association with 91T-like SNe Ia. Our experiment does not support that this association can be attributed to a luminosity bias (91T-like being brighter than normal events). We therefore conclude that this association has real physical origins and we propose that 91T-like explosions result from single degenerate progenitors that are responsible for the CSM. Despite the spectroscopic similarities between SNe Ibc and SNe Ia, the number of misclassifications between these types was very small in our simulation and mostly at low S/N. Combined with the SN luminosity function needed to reproduce the observed SN Ia-CSM luminosities, it is unlikely that SNe Ibc constitute an important contaminant within this sample. We show how Type II spectra transition to IIn and how the Hα profiles vary with fV. SNe IIn fainter than M = -17.2 are unable to mask SNe IIP brighter than M = -15. A more advanced simulation, including radiative transfer, shows that our simplified model is a good first order approximation. The spectra obtained are in good agreement with real data.

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

Observing the baryon cycle in hydrodynamic cosmological simulations

NASA Astrophysics Data System (ADS)

Vander Vliet, Jacob Richard

An understanding of galaxy evolution requires an understanding of the flow of baryons in and out of a galaxy. The accretion of baryons is required for galaxies to form stars, while stars eject baryons out of the galaxy through stellar feedback mechanisms such as supernovae, stellar winds, and radiation pressure. The interplay between outfiowing and infalling material form the circumgalactic medium (CGM). Hydrodynamic simulations provide understanding of the connection between stellar feedback and the distribution and kinematics of baryons in the CGM. To compare simulations and observations properly the simulated CGI must be observed in the same manner as the real CGM. I have developed the Mockspec code to generate synthetic quasar absorption line observations of the CGM in cosmological hydrodynamic simulations. Mockspec generates synthetic spectra based on the phase; lnetallicity, and kinematics of CGM gas and mimics instrumental effects. Mockspec includes automated analysis of the spectra and identifies the gas responsible for the absorption. Mockspec was applied to simulations of dwarf galaxies at low redshift to examine the observable effect different feedback models have on the CGM. While the different feedback models had strong effects on the galaxy, they all produced a similar CGM that failed match observations. Mockspec was applied to the VELA simulation suite of high redshift, high mass galaxies to examine the variance of the CGM across different galaxies in different environments. The observed CGM showed little variation between the different galaxies and almost no evolution from z=4 to z=1. The VELAs were not able to generate a CGM to match the observations. The properties of cells responsible for the absorption were compared to the derived properties from Voigt Profile decomposition. VP modeling was found to accurately describe the HI and MgII absorbing gas but failed for high ionization species such as CIV and OVI, which do not arise in the coherent structures assumed by modelling. The technique of mock QAL is useful for testing the accuracy of the simulated CGM and for verifying observational techniques. but not for differentiating between feedback prescriptions in dwarf galaxies.

Simulation of wave propagation in three-dimensional random media

NASA Astrophysics Data System (ADS)

Coles, Wm. A.; Filice, J. P.; Frehlich, R. G.; Yadlowsky, M.

1995-04-01

Quantitative error analyses for the simulation of wave propagation in three-dimensional random media, when narrow angular scattering is assumed, are presented for plane-wave and spherical-wave geometry. This includes the errors that result from finite grid size, finite simulation dimensions, and the separation of the two-dimensional screens along the propagation direction. Simple error scalings are determined for power-law spectra of the random refractive indices of the media. The effects of a finite inner scale are also considered. The spatial spectra of the intensity errors are calculated and compared with the spatial spectra of

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

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.

Evaluation of the site effect with Heuristic Methods

NASA Astrophysics Data System (ADS)

Torres, N. N.; Ortiz-Aleman, C.

2017-12-01

The seismic site response in an area depends mainly on the local geological and topographical conditions. Estimation of variations in ground motion can lead to significant contributions on seismic hazard assessment, in order to reduce human and economic losses. Site response estimation can be posed as a parameterized inversion approach which allows separating source and path effects. The generalized inversion (Field and Jacob, 1995) represents one of the alternative methods to estimate the local seismic response, which involves solving a strongly non-linear multiparametric problem. In this work, local seismic response was estimated using global optimization methods (Genetic Algorithms and Simulated Annealing) which allowed us to increase the range of explored solutions in a nonlinear search, as compared to other conventional linear methods. By using the VEOX Network velocity records, collected from August 2007 to March 2009, source, path and site parameters corresponding to the amplitude spectra of the S wave of the velocity seismic records are estimated. We can establish that inverted parameters resulting from this simultaneous inversion approach, show excellent agreement, not only in terms of adjustment between observed and calculated spectra, but also when compared to previous work from several authors.

EGRET High Energy Capability and Multiwavelength Flare Studies and Solar Flare Proton Spectra

NASA Technical Reports Server (NTRS)

Chupp, Edward L.

1997-01-01

UNH was assigned the responsibility to use their accelerator neutron measurements to verify the TASC response function and to modify the TASC fitting program to include a high energy neutron contribution. Direct accelerator-based measurements by UNH of the energy-dependent efficiencies for detecting neutrons with energies from 36 to 720 MeV in NaI were compared with Monte Carlo TASC calculations. The calculated TASC efficiencies are somewhat lower (by about 20%) than the accelerator results in the energy range 70-300 MeV. The measured energy-loss spectrum for 207 MeV neutron interactions in NaI were compared with the Monte Carlo response for 200 MeV neutrons in the TASC indicating good agreement. Based on this agreement, the simulation was considered to be sufficiently accurate to generate a neutron response library to be used by UNH in modifying the TASC fitting program to include a neutron component in the flare spectrum modeling. TASC energy-loss data on the 1991 June 11 flare was transferred to UNH. Also included appendix: Gamma-rays and neutrons as a probe of flare proton spectra: the solar flare of 11 June 1991.

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.

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.

Simulation of wave propagation in three-dimensional random media

NASA Technical Reports Server (NTRS)

Coles, William A.; Filice, J. P.; Frehlich, R. G.; Yadlowsky, M.

1993-01-01

Quantitative error analysis for simulation of wave propagation in three dimensional random media assuming narrow angular scattering are presented for the plane wave and spherical wave geometry. This includes the errors resulting from finite grid size, finite simulation dimensions, and the separation of the two-dimensional screens along the propagation direction. Simple error scalings are determined for power-law spectra of the random refractive index of the media. The effects of a finite inner scale are also considered. The spatial spectra of the intensity errors are calculated and compared to the spatial spectra of intensity. The numerical requirements for a simulation of given accuracy are determined for realizations of the field. The numerical requirements for accurate estimation of higher moments of the field are less stringent.

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.

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.

Symmetric and Asymmetric Split Ring Resonators for Biosensing at Terahertz Frequencies

NASA Astrophysics Data System (ADS)

Naranjo, Guillermo; Peralta, Xomalin

2015-03-01

Food allergies have become a major health concern around the world. Peanut allergies are particularly important because they affect over 5 million people in the United States. We are proposing to develop a metamaterial-based sensor for peanut allergens. The detection mechanism we will tap into is the change in a metamaterial's resonant response due to the presence of a biomolecule in the gap region. Using a commercial-grade simulator based on the finite-difference time-domain method, we have simulated the terahertz transmission and reflection spectra of three different split-ring resonator designs with and without a biomolecule present. By modifying the overall symmetry of the resonator and the geometry of the gap region, we have modified the resonant response and increased its sensitivity. The increased sensitivity is demonstrated by repeating the simulations with a layer of peroxidase conjugated immunoglobulin G (PX-IgG) in the gap region and quantifying the resulting resonant shift. These results are the basis for the proposed allergen sensors. UTSA MBRS-RISE Research Training Program.

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.

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.

Coupled macrospins: Mode dynamics in symmetric and asymmetric vertices

NASA Astrophysics Data System (ADS)

Bang, Wonbae; Jungfleisch, Matthias B.; Montoncello, Federico; Farmer, Barry W.; Lapa, Pavel N.; Hoffmann, Axel; Giovannini, Loris; De Long, Lance E.; Ketterson, John B.

2018-05-01

We report the microwave response of symmetric and asymmetric threefold clusters with nearly contacting segments that can serve as the node in a Kagome artificial spin ice lattice. The structures are patterned on a coplanar waveguide and consist of elongated and nearly-contacting ellipses with uniform thickness. Branches of the ferromagnetic resonance spectra display mode softening that correlates well with the calculations, whereas agreement between the measured and simulated static magnetization is more qualitative.

Coupled macrospins: Mode dynamics in symmetric and asymmetric vertices

DOE PAGES

Bang, Wonbae; Jungfleisch, Matthias B.; Montoncello, Federico; ...

2017-12-29

We report the microwave response of symmetric and asymmetric threefold clusters with nearly contacting segments that can serve as the node in a Kagome artificial spin ice lattice. The structures are patterned on a coplanar waveguide and consist of elongated and nearly-contacting ellipses with uniform thickness. Branches of the ferromagnetic resonance spectra display mode softening that correlates well with the calculations, whereas agreement between the measured and simulated static magnetization is more qualitative.

A novel method for inverse fiber Bragg grating structure design

NASA Astrophysics Data System (ADS)

Yin, Yu-zhe; Chen, Xiang-fei; Dai, Yi-tang; Xie, Shi-zhong

2003-12-01

A novel grating inverse design method is proposed in this paper, which is direct in physical meaning and easy to accomplish. The key point of the method is design and implement desired spectra response in grating strength modulation domain, while not in grating period chirp domain. Simulated results are in good coincidence with design target. By transforming grating period chirp to grating strength modulation, a novel grating with opposite dispersion characters is proposed.

Measurements of the neutral particle spectra on Mars by MSL/RAD from 2015-11-15 to 2016-01-15

NASA Astrophysics Data System (ADS)

Guo, Jingnan; Zeitlin, Cary; Wimmer-Schweingruber, Robert; Hassler, Donald M.; Köhler, Jan; Ehresmann, Bent; Böttcher, Stephan; Böhm, Eckart; Brinza, David E.

2017-08-01

The Radiation Assessment Detector (RAD), onboard the Mars Science Laboratory (MSL) rover Curiosity, has been measuring the energetic charged and neutral particles and the radiation dose rate on the surface of Mars since the landing of the rover in August 2012. In contrast to charged particles, neutral particles (neutrons and γ-rays) are measured indirectly: the energy deposition spectra produced by neutral particles are complex convolutions of the incident particle spectra with the detector response functions. An inversion technique has been developed and applied to jointly unfold the deposited energy spectra measured in two scintillators of different types (CsI for high γ detection efficiency, and plastic for neutrons) to obtain the neutron and γ-ray spectra. This result is important for determining the biological impact of the Martian surface radiation contributed by neutrons, which interact with materials differently from the charged particles. These first in-situ measurements on Mars provide (1) an important reference for assessing the radiation-associated health risks for future manned missions to the red planet and (2) an experimental input for validating the particle transport codes used to model the radiation environments within spacecraft or on the surface of planets. Here we present neutral particle spectra as well as the corresponding dose and dose equivalent rates derived from RAD measurement during a period (November 15, 2015 to January 15, 2016) for which the surface particle spectra have been simulated via different transport models.

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.

Estimating Achievable Accuracy for Global Imaging Spectroscopy Measurement of Non-Photosynthetic Vegetation Cover

NASA Astrophysics Data System (ADS)

Dennison, P. E.; Kokaly, R. F.; Daughtry, C. S. T.; Roberts, D. A.; Thompson, D. R.; Chambers, J. Q.; Nagler, P. L.; Okin, G. S.; Scarth, P.

2016-12-01

Terrestrial vegetation is dynamic, expressing seasonal, annual, and long-term changes in response to climate and disturbance. Phenology and disturbance (e.g. drought, insect attack, and wildfire) can result in a transition from photosynthesizing "green" vegetation to non-photosynthetic vegetation (NPV). NPV cover can include dead and senescent vegetation, plant litter, agricultural residues, and non-photosynthesizing stem tissue. NPV cover is poorly captured by conventional remote sensing vegetation indices, but it is readily separable from substrate cover based on spectral absorption features in the shortwave infrared. We will present past research motivating the need for global NPV measurements, establishing that mapping seasonal NPV cover is critical for improving our understanding of ecosystem function and carbon dynamics. We will also present new research that helps determine a best achievable accuracy for NPV cover estimation. To test the sensitivity of different NPV cover estimation methods, we simulated satellite imaging spectrometer data using field spectra collected over mixtures of NPV, green vegetation, and soil substrate. We incorporated atmospheric transmittance and modeled sensor noise to create simulated spectra with spectral resolutions ranging from 10 to 30 nm. We applied multiple methods of NPV estimation to the simulated spectra, including spectral indices, spectral feature analysis, multiple endmember spectral mixture analysis, and partial least squares regression, and compared the accuracy and bias of each method. These results prescribe sensor characteristics for an imaging spectrometer mission with NPV measurement capabilities, as well as a "Quantified Earth Science Objective" for global measurement of NPV cover. Copyright 2016, all rights reserved.

Large-Eddy Simulation Sensitivities to Variations of Configuration and Forcing Parameters in Canonical Boundary-Layer Flows for Wind Energy Applications

DOE PAGES

Mirocha, Jeffrey D.; Churchfield, Matthew J.; Munoz-Esparza, Domingo; ...

2017-08-28

Here, the sensitivities of idealized Large-Eddy Simulations (LES) to variations of model configuration and forcing parameters on quantities of interest to wind power applications are examined. Simulated wind speed, turbulent fluxes, spectra and cospectra are assessed in relation to variations of two physical factors, geostrophic wind speed and surface roughness length, and several model configuration choices, including mesh size and grid aspect ratio, turbulence model, and numerical discretization schemes, in three different code bases. Two case studies representing nearly steady neutral and convective atmospheric boundary layer (ABL) flow conditions over nearly flat and homogeneous terrain were used to force andmore » assess idealized LES, using periodic lateral boundary conditions. Comparison with fast-response velocity measurements at five heights within the lowest 50 m indicates that most model configurations performed similarly overall, with differences between observed and predicted wind speed generally smaller than measurement variability. Simulations of convective conditions produced turbulence quantities and spectra that matched the observations well, while those of neutral simulations produced good predictions of stress, but smaller than observed magnitudes of turbulence kinetic energy, likely due to tower wakes influencing the measurements. While sensitivities to model configuration choices and variability in forcing can be considerable, idealized LES are shown to reliably reproduce quantities of interest to wind energy applications within the lower ABL during quasi-ideal, nearly steady neutral and convective conditions over nearly flat and homogeneous terrain.« less

Comparing stochastic point-source and finite-source ground-motion simulations: SMSIM and EXSIM

USGS Publications Warehouse

Boore, D.M.

2009-01-01

Comparisons of ground motions from two widely used point-source and finite-source ground-motion simulation programs (SMSIM and EXSIM) show that the following simple modifications in EXSIM will produce agreement in the motions from a small earthquake at a large distance for the two programs: (1) base the scaling of high frequencies on the integral of the squared Fourier acceleration spectrum; (2) do not truncate the time series from each subfault; (3) use the inverse of the subfault corner frequency for the duration of motions from each subfault; and (4) use a filter function to boost spectral amplitudes at frequencies near and less than the subfault corner frequencies. In addition, for SMSIM an effective distance is defined that accounts for geometrical spreading and anelastic attenuation from various parts of a finite fault. With these modifications, the Fourier and response spectra from SMSIM and EXSIM are similar to one another, even close to a large earthquake (M 7), when the motions are averaged over a random distribution of hypocenters. The modifications to EXSIM remove most of the differences in the Fourier spectra from simulations using pulsing and static subfaults; they also essentially eliminate any dependence of the EXSIM simulations on the number of subfaults. Simulations with the revised programs suggest that the results of Atkinson and Boore (2006), computed using an average stress parameter of 140 bars and the original version of EXSIM, are consistent with the revised EXSIM with a stress parameter near 250 bars.

Large-Eddy Simulation Sensitivities to Variations of Configuration and Forcing Parameters in Canonical Boundary-Layer Flows for Wind Energy Applications

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

Mirocha, Jeffrey D.; Churchfield, Matthew J.; Munoz-Esparza, Domingo

Here, the sensitivities of idealized Large-Eddy Simulations (LES) to variations of model configuration and forcing parameters on quantities of interest to wind power applications are examined. Simulated wind speed, turbulent fluxes, spectra and cospectra are assessed in relation to variations of two physical factors, geostrophic wind speed and surface roughness length, and several model configuration choices, including mesh size and grid aspect ratio, turbulence model, and numerical discretization schemes, in three different code bases. Two case studies representing nearly steady neutral and convective atmospheric boundary layer (ABL) flow conditions over nearly flat and homogeneous terrain were used to force andmore » assess idealized LES, using periodic lateral boundary conditions. Comparison with fast-response velocity measurements at five heights within the lowest 50 m indicates that most model configurations performed similarly overall, with differences between observed and predicted wind speed generally smaller than measurement variability. Simulations of convective conditions produced turbulence quantities and spectra that matched the observations well, while those of neutral simulations produced good predictions of stress, but smaller than observed magnitudes of turbulence kinetic energy, likely due to tower wakes influencing the measurements. While sensitivities to model configuration choices and variability in forcing can be considerable, idealized LES are shown to reliably reproduce quantities of interest to wind energy applications within the lower ABL during quasi-ideal, nearly steady neutral and convective conditions over nearly flat and homogeneous terrain.« less

Theoretical and Experimental Investigations of Coincidences in Poisson Distributed Pulse Trains and Spectral Distortion Caused by Pulse Pileup.

NASA Astrophysics Data System (ADS)

Bristow, Quentin

1990-01-01

Part one of this two-part study is concerned with the multiple coincidences in pulse trains from X-ray and gamma radiation detectors which are the cause of pulse pileup. A sequence of pulses with inter-arrival times less than tau, the resolving time of the pulse-height analysis system used to acquire spectra, is called a multiple pulse string. Such strings can be classified on the basis of the number of pulses they contain, or the number of resolving times they cover. The occurrence rates of such strings are derived from theoretical considerations. Logic circuits were devised to make experimental measurements of multiple pulse string occurrence rates in the output from a NaI(Tl) scintillation detector over a wide range of count rates. Markov process theory was used to predict state transition rates in the logic circuits, enabling the experimental data to be checked rigorously for conformity with those predicted for a Poisson distribution. No fundamental discrepancies were observed. Part two of the study is concerned with a theoretical analysis of pulse pileup and the development of a discrete correction algorithm, based on the use of a function to simulate the coincidence spectrum produced by partial sums of pulses. Monte Carlo simulations, incorporating criteria for pulse pileup inherent in the operation of modern ADC's, were used to generate pileup spectra due to coincidences between two pulses, (1st order pileup) and three pulses (2nd order pileup), for different semi-Gaussian pulse shapes. Coincidences between pulses in a single channel produced a basic probability density function spectrum which can be regarded as an impulse response for a particular pulse shape. The use of a flat spectrum (identical count rates in all channels) in the simulations, and in a parallel theoretical analysis, showed the 1st order pileup distorted the spectrum to a linear ramp with a pileup tail. The correction algorithm was successfully applied to correct entire spectra for 1st and 2nd order pileup; both those generated by Monte Carlo simulations and in addition some real spectra acquired with a laboratory multichannel analysis system.

Equivalent-circuit model for stacked slot-based 2D periodic arrays of arbitrary geometry for broadband analysis

NASA Astrophysics Data System (ADS)

Astorino, Maria Denise; Frezza, Fabrizio; Tedeschi, Nicola

2018-03-01

The analysis of the transmission and reflection spectra of stacked slot-based 2D periodic structures of arbitrary geometry and the ability to devise and control their electromagnetic responses have been a matter of extensive research for many decades. The purpose of this paper is to develop an equivalent Π circuit model based on the transmission-line theory and Floquet harmonic interactions, for broadband and short longitudinal period analysis. The proposed circuit model overcomes the limits of identical and symmetrical configurations imposed by the even/odd excitation approach, exploiting both the circuit topology of a single 2D periodic array of apertures and the ABCD matrix formalism. The transmission spectra obtained through the equivalent-circuit model have been validated by comparison with full-wave simulations carried out with a finite-element commercial electromagnetic solver. This allowed for a physical insight into the spectral and angular responses of multilayer devices with arbitrary aperture shapes, guaranteeing a noticeable saving of computational resources.

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.

Simulation of Thin-Film Damping and Thermal Mechanical Noise Spectra for Advanced Micromachined Microphone Structures.

PubMed

Hall, Neal A; Okandan, Murat; Littrell, Robert; Bicen, Baris; Degertekin, F Levent

2008-06-01

In many micromachined sensors the thin (2-10 μm thick) air film between a compliant diaphragm and backplate electrode plays a dominant role in shaping both the dynamic and thermal noise characteristics of the device. Silicon microphone structures used in grating-based optical-interference microphones have recently been introduced that employ backplates with minimal area to achieve low damping and low thermal noise levels. Finite-element based modeling procedures based on 2-D discretization of the governing Reynolds equation are ideally suited for studying thin-film dynamics in such structures which utilize relatively complex backplate geometries. In this paper, the dynamic properties of both the diaphragm and thin air film are studied using a modal projection procedure in a commonly used finite element software and the results are used to simulate the dynamic frequency response of the coupled structure to internally generated electrostatic actuation pressure. The model is also extended to simulate thermal mechanical noise spectra of these advanced sensing structures. In all cases simulations are compared with measured data and show excellent agreement-demonstrating 0.8 pN/√Hz and 1.8 μPa/√Hz thermal force and thermal pressure noise levels, respectively, for the 1.5 mm diameter structures under study which have a fundamental diaphragm resonance-limited bandwidth near 20 kHz.

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…

Three dimensional metafilms with dual channel unit cells

DOE PAGES

Burckel, D. Bruce; Campione, Salvatore; Davids, Paul S.; ...

2017-04-04

Three-dimensional (3D) metafilms composed of periodic arrays of silicon unit cells containing single and multiple micrometer-scale vertical split ring resonators (SRRs) per unit cell were fabricated. In contrast to planar and stacked planar structures, these 3D metafilms have a thickness t ~λ d/4, allowing for classical thin film effects in the long wavelength limit. The infrared specular far-field scattering response was measured for metafilms containing one and two resonators per unit cell and compared to numerical simulations. Excellent agreement in the frequency region below the onset of diffractive scattering was obtained. For dense arrays of unit cells containing single SRRs,more » normally incident linearly polarized plane waves which do not excite a resonant response result in thin film interference fringes in the reflected spectra and are virtually indistinguishable from the scattering response of an undecorated array of unit cells. For the resonant linear polarization, the specular reflection for arrays is highly dependent on the SRR orientation on the vertical face for gap-up, gap-down, and gap-right orientations. For dense arrays of unit cells containing two SRRs per unit cell positioned on adjacent faces, the specular reflection spectra are slightly modified due to near-field coupling between the orthogonally oriented SRRs but otherwise exhibit reflection spectra largely representative of the corresponding single-SRR unit cell structures. Lastly, the ability to pack the unit cell with multiple inclusions which can be independently excited by choice of incident polarization suggests the construction of dual-channel films where the scattering response is selected by altering the incident polarization.« less

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.

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.

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

Effects of aircraft cabin noise on passenger comfort.

PubMed

Pennig, Sibylle; Quehl, Julia; Rolny, Vinzent

2012-01-01

The effects of cabin noise on subjective comfort assessments were systematically investigated in order to reveal optimisation potentials for an improved passenger noise acceptance. Two aircraft simulation studies were conducted. An acoustic laboratory test facility provided with loudspeaker systems for realistic sound presentations and an aircraft cabin simulator (Dornier Do 728) with a high degree of ecological validity were used. Subjects were exposed to nine different noise patterns (three noise levels ranging from 66 to 78 dB(A) combined with three different frequency spectra). Regression analysis demonstrated a significant increase of passengers' acceptance with lower noise levels and significant effects of different frequency spectra determined by seat position in the aircraft cabin (front, middle, rear). Acoustic cabin design should therefore consider measures beyond noise level reduction altering noise characteristics to improve passengers' comfort and well-being in the aircraft cabin. To improve passenger comfort in the aircraft with respect to cabin noise, passengers' reactions to specific noise conditions were systematically investigated. Two laboratory studies showed significant dose-response relationships between sound pressure level and subjective comfort ratings which differed due to the noise at specific seat positions in the aircraft.

Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).

PubMed

Barone, Vincenzo; Bellina, Fabio; Biczysko, Malgorzata; Bloino, Julien; Fornaro, Teresa; Latouche, Camille; Lessi, Marco; Marianetti, Giulia; Minei, Pierpaolo; Panattoni, Alessandro; Pucci, Andrea

2015-10-28

The possibilities offered by organic fluorophores in the preparation of advanced plastic materials have been increased by designing novel alkynylimidazole dyes, featuring different push and pull groups. This new family of fluorescent dyes was synthesized by means of a one-pot sequential bromination-alkynylation of the heteroaromatic core, and their optical properties were investigated in tetrahydrofuran and in poly(methyl methacrylate). An efficient in silico pre-screening scheme was devised as consisting of a step-by-step procedure employing computational methodologies by simulation of electronic spectra within simple vertical energy and more sophisticated vibronic approaches. Such an approach was also extended to efficiently simulate one-photon absorption and emission spectra of the dyes in the polymer environment for their potential application in luminescent solar concentrators. Besides the specific applications of this novel material, the integration of computational and experimental techniques reported here provides an efficient protocol that can be applied to make a selection among similar dye candidates, which constitute the essential responsive part of those fluorescent plastic materials.

Simulation of probabilistic wind loads and building analysis

NASA Technical Reports Server (NTRS)

Shah, Ashwin R.; Chamis, Christos C.

1991-01-01

Probabilistic wind loads likely to occur on a structure during its design life are predicted. Described here is a suitable multifactor interactive equation (MFIE) model and its use in the Composite Load Spectra (CLS) computer program to simulate the wind pressure cumulative distribution functions on four sides of a building. The simulated probabilistic wind pressure load was applied to a building frame, and cumulative distribution functions of sway displacements and reliability against overturning were obtained using NESSUS (Numerical Evaluation of Stochastic Structure Under Stress), a stochastic finite element computer code. The geometry of the building and the properties of building members were also considered as random in the NESSUS analysis. The uncertainties of wind pressure, building geometry, and member section property were qualified in terms of their respective sensitivities on the structural response.

Effect of causal and acausal filters on elastic and inelastic response spectra

USGS Publications Warehouse

Boore, D.M.; Akkar, Sinan

2003-01-01

With increasing interest in displacement spectra and long-period motions, it is important to check the sensitivity of both elastic and inelastic response spectra to the filtering that is often necessary to remove long period artifacts, even from many modern digital recordings. Using two records of very different character from the M=7.1, 1999 Hector Mine, California, earthquake, we find that the response spectra can be sensitive to the corner periods used in causal filtering, even for oscillator periods much less than the filter corner periods. The effect is most pronounced for inelastic response spectra, where the ratio of response spectra computed from accelerations filtered at 25 and 200 sec can be close to a factor of 2 for oscillator periods less than 5 sec. Published in 2003 by John Wiley and Sons, Ltd.

A TLD-based ten channel system for the spectrometry of bremsstrahlung generated by laser-matter interaction

NASA Astrophysics Data System (ADS)

Horst, Felix; Fehrenbacher, Georg; Radon, Torsten; Kozlova, Ekaterina; Rosmej, Olga; Czarnecki, Damian; Schrenk, Oliver; Breckow, Joachim; Zink, Klemens

2015-05-01

This work presents a thermoluminescence dosimetry based method for the measurement of bremsstrahlung spectra in the energy range from 30 keV to 100 MeV, resolved in ten different energy intervals and for the photon ambient dosimetry in ultrashort pulsed radiation fields as e.g. generated during operation of the PHELIX laser at the GSI Helmholtzzentrum für Schwerionenforschung. The method is a routine-oriented development by application of a multi-filter technique. The data analysis takes around 1 h. The spectral information is obtained by the unfolding of the response of ten thermoluminescence dosimeters with absorbers of different materials and thicknesses arranged as a stack each with a different response function to photon radiation. These response functions were simulated by the use of the Monte Carlo code FLUKA. An algorithm was developed to unfold bremsstrahlung spectra from the readings of the ten dosimeters. The method has been validated by measurements at a clinical electron linear accelerator (6 MV and 18 MV bremsstrahlung). First measurements at the PHELIX laser system were carried out in December 2013 and January 2014. Spectra with photon energies up to 10 MeV and mean energies up to 420 keV were observed at laser-intensities around 1019 W /cm2 on a titanium foil target. The measurement results imply that the steel walls of the target chamber might be an additional bright x-ray source.

Dynamic Loads Generation for Multi-Point Vibration Excitation Problems

NASA Technical Reports Server (NTRS)

Shen, Lawrence

2011-01-01

A random-force method has been developed to predict dynamic loads produced by rocket-engine random vibrations for new rocket-engine designs. The method develops random forces at multiple excitation points based on random vibration environments scaled from accelerometer data obtained during hot-fire tests of existing rocket engines. This random-force method applies random forces to the model and creates expected dynamic response in a manner that simulates the way the operating engine applies self-generated random vibration forces (random pressure acting on an area) with the resulting responses that we measure with accelerometers. This innovation includes the methodology (implementation sequence), the computer code, two methods to generate the random-force vibration spectra, and two methods to reduce some of the inherent conservatism in the dynamic loads. This methodology would be implemented to generate the random-force spectra at excitation nodes without requiring the use of artificial boundary conditions in a finite element model. More accurate random dynamic loads than those predicted by current industry methods can then be generated using the random force spectra. The scaling method used to develop the initial power spectral density (PSD) environments for deriving the random forces for the rocket engine case is based on the Barrett Criteria developed at Marshall Space Flight Center in 1963. This invention approach can be applied in the aerospace, automotive, and other industries to obtain reliable dynamic loads and responses from a finite element model for any structure subject to multipoint random vibration excitations.

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.

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

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.

[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.

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

Measurements of the neutral particle spectra on Mars by MSL/RAD from 2015-11-15 to 2016-01-15.

PubMed

Guo, Jingnan; Zeitlin, Cary; Wimmer-Schweingruber, Robert; Hassler, Donald M; Köhler, Jan; Ehresmann, Bent; Böttcher, Stephan; Böhm, Eckart; Brinza, David E

2017-08-01

The Radiation Assessment Detector (RAD), onboard the Mars Science Laboratory (MSL) rover Curiosity, has been measuring the energetic charged and neutral particles and the radiation dose rate on the surface of Mars since the landing of the rover in August 2012. In contrast to charged particles, neutral particles (neutrons and γ-rays) are measured indirectly: the energy deposition spectra produced by neutral particles are complex convolutions of the incident particle spectra with the detector response functions. An inversion technique has been developed and applied to jointly unfold the deposited energy spectra measured in two scintillators of different types (CsI for high γ detection efficiency, and plastic for neutrons) to obtain the neutron and γ-ray spectra. This result is important for determining the biological impact of the Martian surface radiation contributed by neutrons, which interact with materials differently from the charged particles. These first in-situ measurements on Mars provide (1) an important reference for assessing the radiation-associated health risks for future manned missions to the red planet and (2) an experimental input for validating the particle transport codes used to model the radiation environments within spacecraft or on the surface of planets. Here we present neutral particle spectra as well as the corresponding dose and dose equivalent rates derived from RAD measurement during a period (November 15, 2015 to January 15, 2016) for which the surface particle spectra have been simulated via different transport models. Copyright © 2017 The Committee on Space Research (COSPAR). Published by Elsevier Ltd. All rights reserved.

Plasmon response evaluation based on image-derived arbitrary nanostructures.

PubMed

Trautmann, S; Richard-Lacroix, M; Dathe, A; Schneidewind, H; Dellith, J; Fritzsche, W; Deckert, V

2018-05-31

The optical response of realistic 3D plasmonic substrates composed of randomly shaped particles of different size and interparticle distance distributions in addition to nanometer scale surface roughness is intrinsically challenging to simulate due to computational limitations. Here, we present a Finite Element Method (FEM)-based methodology that bridges in-depth theoretical investigations and experimental optical response of plasmonic substrates composed of such silver nanoparticles. Parametrized scanning electron microscopy (SEM) images of surface enhanced Raman spectroscopy (SERS) active substrate and tip-enhanced Raman spectroscopy (TERS) probes are used to simulate the far-and near-field optical response. Far-field calculations are consistent with experimental dark field spectra and charge distribution images reveal for the first time in arbitrary structures the contributions of interparticle hybridized modes such as sub-radiant and super-radiant modes that also locally organize as basic units for Fano resonances. Near-field simulations expose the spatial position-dependent impact of hybridization on field enhancement. Simulations of representative sections of TERS tips are shown to exhibit the same unexpected coupling modes. Near-field simulations suggest that these modes can contribute up to 50% of the amplitude of the plasmon resonance at the tip apex but, interestingly, have a small effect on its frequency in the visible range. The band position is shown to be extremely sensitive to particle nanoscale roughness, highlighting the necessity to preserve detailed information at both the largest and the smallest scales. To the best of our knowledge, no currently available method enables reaching such a detailed description of large scale realistic 3D plasmonic systems.

Characterization of a 6Li enriched Cs2LiYCl6:Ce scintillator and its application as a γ-ray detector

NASA Astrophysics Data System (ADS)

Qin, Jianguo; Lai, Caifeng; Lu, Xinxin; Zheng, Pu; Zhu, Tonghua; Liu, Rong; Ye, Bangjiao; Zhang, Xinwei

2018-04-01

In this work, we characterize the γ-ray response and efficiency for a cylindrical inorganic Cs2LiYCl6:Ce detector 1‧‧ in diameter and 1‧‧ in height. The energy resolution and linearity are obtained from 21 γ-rays with energies ranging from 0.026 to 2.447 MeV. In addition, the neutron γ-ray discrimination is validated by measuring a 252Cf radioisotope. Gamma-ray response functions and matrix below 7 MeV are simulated using a Monte Carlo approach and validated through the unfolded γ-ray spectra.

One- and two-photon absorption spectra of the yellow fluorescent protein citrine: effects of intramolecular electron-vibrational coupling and intermolecular interactions

NASA Astrophysics Data System (ADS)

Chen, Fasheng; Zhao, Xinyi; Liang, WanZhen

2018-04-01

Both the vibrationally resolved and statistically averaged one-photon absorption (OPA) and two-photon absorption (TPA) spectra of the anionic form of chromophore (AC) in its micro-environment of yellow fluorescent protein (YFP) Citrine have been calculated. The result comparison has been made with those of the AC model compounds in vacuo and methanol solution, which allows us to allocate the individual contribution of the intramolecular electron-vibrational coupling, the electrostatic π-stacking interaction between Tyr203 and AC, and the interaction between AC and its micro-environment to the spectra. The results reveal that the non-Condon vibronic coupling effect is responsible for the blue shift of TPA absorption maximum compared with its OPA counterpart corresponding to S0 → S1, and that the π-stacking interaction between Tyr203 and AC alters the relative intensities of TPA maxima, which further enhances the higher-energy vibronic peaks and weakens the lowest-energy peak. The statically averaged OPA and TPA spectra calculated by quantum mechanics/molecular mechanics (QM/MM) methods based on Born-Oppenheimer molecular dynamics simulation largely deviate the experimental spectral lineshapes, which further verifies the significant contribution of non-Condon vibronic coupling effect on the spectra. The interaction of individual amino acid residue or water close to AC+Tyr203 has different effects on the spectra, which may increase/decrease the excitation energy depending on its position and electronic property.

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.

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

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

Furche, Filipp; Parker, Shane M.; Muuronen, Mikko J.

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations ofmore » vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.« less

A Head and Neck Simulator for Radiology and Radiotherapy

NASA Astrophysics Data System (ADS)

Thompson, Larissa; Campos, Tarcísio P. R.

2013-06-01

Phantoms are suitable tools to simulate body tissues and organs in radiology and radiation therapy. This study presents the development of a physical head and neck phantom and its radiological response for simulating brain pathology. The following features on the phantom are addressed and compared to human data: mass density, chemical composition, anatomical shape, computerized tomography images and Hounsfield Units. Mass attenuation and kerma coefficients of the synthetic phantom and normal tissues, as well as their deviations, were also investigated. Radiological experiments were performed, including brain tumors and subarachnoid hemorrhage simulations. Computerized tomography images of such pathologies in phantom and human were obtained. The anthropometric dimensions of the phantom present anatomical conformation similar to a human head and neck. Elemental weight percentages of the equivalent tissues match the human ones. Hounsfield Unit values of the main developed structures are presented, approaching human data. Kerma and mass attenuation coefficients spectra from human and phantom are presented, demonstrating smaller deviations in the radiological X-ray spectral domain. In conclusion, the phantom presented suitable normal and pathological radiological responses relative to those observed in humans. It may improve radiological protocols and education in medical imaging.

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).

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…

Inelastic neutron scattering of large molecular systems: The case of the original benzylic amide [2]catenane

NASA Astrophysics Data System (ADS)

Caciuffo, Roberto; Esposti, Alessandra Degli; Deleuze, Michael S.; Leigh, David A.; Murphy, Aden; Paci, Barbara; Parker, Stewart F.; Zerbetto, Francesco

1998-12-01

The inelastic neutron scattering (INS) spectrum of the original benzylic amide [2]catenane is recorded and simulated by a semiempirical quantum chemical procedure coupled with the most comprehensive approach available to date, the CLIMAX program. The successful simulation of the spectrum indicates that the modified neglect of differential overlap (MNDO) model can reproduce the intramolecular vibrations of a molecular system as large as a catenane (136 atoms). Because of the computational costs involved and some numerical instabilities, a less expensive approach is attempted which involves the molecular mechanics-based calculation of the INS response in terms of the most basic formulation for the scattering activity. The encouraging results obtained validate the less computationally intensive procedure and allow its extension to the calculation of the INS spectrum for a second, theoretical, co-conformer, which, although structurally and energetically reasonable, is not, in fact, found in the solid state. The second structure was produced by a Monte Carlo simulated annealing method run in the conformational space (a procedure that would have been prohibitively expensive at the semiempirical level) and is characterized by a higher degree of intramolecular hydrogen bonding than the x-ray structure. The two alternative structures yield different simulated spectra, only one of which, the authentic one, is compatible with the experimental data. Comparison of the two simulated and experimental spectra affords the identification of an inelastic neutron scattering spectral signature of the correct hydrogen bonding motif in the region slightly above 700 cm-1. The study illustrates that combinations of simulated INS data and experimental results can be successfully used to discriminate between different proposed structures or possible hydrogen bonding motifs in large functional molecular systems.

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.

THE LICK AGN MONITORING PROJECT 2011: SPECTROSCOPIC CAMPAIGN AND EMISSION-LINE LIGHT CURVES

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

Barth, Aaron J.; Bennert, Vardha N.; Canalizo, Gabriela

2015-04-15

In the Spring of 2011 we carried out a 2.5 month reverberation mapping campaign using the 3 m Shane telescope at Lick Observatory, monitoring 15 low-redshift Seyfert 1 galaxies. This paper describes the observations, reductions and measurements, and data products from the spectroscopic campaign. The reduced spectra were fitted with a multicomponent model in order to isolate the contributions of various continuum and emission-line components. We present light curves of broad emission lines and the active galactic nucleus (AGN) continuum, and measurements of the broad Hβ line widths in mean and rms spectra. For the most highly variable AGNs wemore » also measured broad Hβ line widths and velocity centroids from the nightly spectra. In four AGNs exhibiting the highest variability amplitudes, we detect anticorrelations between broad Hβ width and luminosity, demonstrating that the broad-line region “breathes” on short timescales of days to weeks in response to continuum variations. We also find that broad Hβ velocity centroids can undergo substantial changes in response to continuum variations; in NGC 4593, the broad Hβ velocity shifted by ∼250 km s{sup −1} over a 1 month period. This reverberation-induced velocity shift effect is likely to contribute a significant source of confusion noise to binary black hole searches that use multi-epoch quasar spectroscopy to detect binary orbital motion. We also present results from simulations that examine biases that can occur in measurement of broad-line widths from rms spectra due to the contributions of continuum variations and photon-counting noise.« less

The Lick AGN Monitoring Project 2011: Spectroscopic Campaign and Emission-line Light Curves

NASA Technical Reports Server (NTRS)

Barth, Aaron J.; Bennert, Vardha N.; Canalizo, Gabriela; Filippenko, Alexei V.; Gates, Elinor L.; Greene, Jenny E..; Li, Weidong; Malkan, Matthew A.; Pancoast, Anna; Sand, David J.;

Test simulation of neutron damage to electronic components using accelerator facilities

NASA Astrophysics Data System (ADS)

King, D. B.; Fleming, R. M.; Bielejec, E. S.; McDonald, J. K.; Vizkelethy, G.

2015-12-01

The purpose of this work is to demonstrate equivalent bipolar transistor damage response to neutrons and silicon ions. We report on irradiation tests performed at the White Sands Missile Range Fast Burst Reactor, the Sandia National Laboratories (SNL) Annular Core Research Reactor, the SNL SPHINX accelerator, and the SNL Ion Beam Laboratory using commercial silicon npn bipolar junction transistors (BJTs) and III-V Npn heterojunction bipolar transistors (HBTs). Late time and early time gain metrics as well as defect spectra measurements are reported.

Double-quantum resonances and exciton-scattering in coherent 2D spectroscopy of photosynthetic complexes

PubMed Central

Abramavicius, Darius; Voronine, Dmitri V.; Mukamel, Shaul

2008-01-01

A simulation study demonstrates how the nonlinear optical response of the Fenna–Matthews–Olson photosynthetic light-harvesting complex may be explored by a sequence of laser pulses specifically designed to probe the correlated dynamics of double excitations. Cross peaks in the 2D correlation plots of the spectra reveal projections of the double-exciton wavefunctions onto a basis of direct products of single excitons. An alternative physical interpretation of these signals in terms of quasiparticle scattering is developed. PMID:18562293

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.

Constraining physical parameters of ultra-fast outflows in PDS 456 with Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Hagino, K.; Odaka, H.; Done, C.; Gandhi, P.; Takahashi, T.

2014-07-01

Deep absorption lines with extremely high velocity of ˜0.3c observed in PDS 456 spectra strongly indicate the existence of ultra-fast outflows (UFOs). However, the launching and acceleration mechanisms of UFOs are still uncertain. One possible way to solve this is to constrain physical parameters as a function of distance from the source. In order to study the spatial dependence of parameters, it is essential to adopt 3-dimensional Monte Carlo simulations that treat radiation transfer in arbitrary geometry. We have developed a new simulation code of X-ray radiation reprocessed in AGN outflow. Our code implements radiative transfer in 3-dimensional biconical disk wind geometry, based on Monte Carlo simulation framework called MONACO (Watanabe et al. 2006, Odaka et al. 2011). Our simulations reproduce FeXXV and FeXXVI absorption features seen in the spectra. Also, broad Fe emission lines, which reflects the geometry and viewing angle, is successfully reproduced. By comparing the simulated spectra with Suzaku data, we obtained constraints on physical parameters. We discuss launching and acceleration mechanisms of UFOs in PDS 456 based on our analysis.

Simulation of Relativistic Shocks and Associated Self-Consistent Radiation

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Niemiec, J.; Medvedev, M.; Zhang, B.; Hardee, P.; Mizuno, Y.; Nordlund, A.; Frederiksen, J.; Sol, H.; Pohl, M.;

Simulation of Relativistic Shocks and Associated Radiation from Turbulent Magnetic Fields

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Mizuno, Y.; Niemiec, J.; Medvedev, M.; Zhang, B.; Hardee, P.; Frederiksen, J.; Sol, H.; Pohl, M.; Hartmann, D. H.;

Modeling surface backgrounds from radon progeny plate-out

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

Perumpilly, G.; Guiseppe, V. E.; Snyder, N.

2013-08-08

The next generation low-background detectors operating deep underground aim for unprecedented low levels of radioactive backgrounds. The surface deposition and subsequent implantation of radon progeny in detector materials will be a source of energetic background events. We investigate Monte Carlo and model-based simulations to understand the surface implantation profile of radon progeny. Depending on the material and region of interest of a rare event search, these partial energy depositions can be problematic. Motivated by the use of Ge crystals for the detection of neutrinoless double-beta decay, we wish to understand the detector response of surface backgrounds from radon progeny. Wemore » look at the simulation of surface decays using a validated implantation distribution based on nuclear recoils and a realistic surface texture. Results of the simulations and measured α spectra are presented.« less

New Relativistic Particle-In-Cell Simulation Studies of Prompt and Early Afterglows from GRBs

NASA Technical Reports Server (NTRS)

Nishikawa, Ken-ichi; Hardee, P.; Mizuno, Y.; Zhang, B.; Medvedev, M.; Hartmann, D.; Fishman, J. F.; Preece, R.

2008-01-01

Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., gamma-ray bursts (GRBs), active galactic nuclei (AGNs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations of relativistic electron-ion (electro-positron) jets injected into a stationary medium show that particle acceleration occurs within the downstream jet. In the collisionless relativistic shock particle acceleration is due to plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel (filamentation) instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The 'jitter' radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.

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.

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.

Response spectra analysis of the modal summation technique verified by observed seismometer and accelerometer waveform data of the M6.5 Pidie Jaya Earthquake

NASA Astrophysics Data System (ADS)

Irwandi; Rusydy, Ibnu; Muksin, Umar; Rudyanto, Ariska; Daryono

2018-05-01

Wave vibration confined in the boundary will produce stationary wave solution in discrete states called modes. There are many physics applications related to modal solutions such as air column resonance, string vibration, and emission spectrum of the atomic Hydrogen. Naturally, energy is distributed in several modes so that the complete calculation is obtained from the sum of the whole modes called modal summation. The modal summation technique was applied to simulate the surface wave propagation above crustal structure of the earth. The method is computational because it uses 1D structural model which is not necessary to calculate the overall wave propagation. The simulation results of the magnitude 6.5 Pidie Jaya earthquake show the response spectral of the Summation Technique has a good correlation to the observed seismometer and accelerometer waveform data, especially at the KCSI (Kotacane) station. On the other hand, at the LASI (Langsa) station shows the modal simulation result of response is relatively lower than observation. The lower value of the reaction spectral estimation is obtained because the station is located in the thick sedimentary basin causing the amplification effect. This is the limitation of modal summation technique, and therefore it should be combined with different finite simulation on the 2D local structural model of the basin.

Dynamic separation of nanomagnet sublattices by orientation of elliptical elements

NASA Astrophysics Data System (ADS)

Yahagi, Y.; Berk, C. R.; Harteneck, B. D.; Cabrini, S. D.; Schmidt, H.

2014-04-01

We report the separation of the magnetization dynamics of densely packed nanomagnets depending on their orientation. The arrays consist of interleaved sublattices of identical nickel elliptical disks. By controlling the orientation of the elliptic disks relative to the external field in each sublattice, we simultaneously analyzed the magnetization dynamics in each sublattice using a time-resolved magnetooptic Kerr effect (TR-MOKE) microscopy system. The Fourier spectra showed clearly separated precession modes for sublattices with different orientations. The spectra were shown to be robust against the error in applied field orientation. The sublattice response can be tuned to a single collective frequency by choosing a symmetric field orientation. We analyzed the effect of the interelement coupling with various spacing between nanomagnets and found a relatively weak dependence on dipolar interactions in good agreement with micromagnetic simulations.

Preliminary Results From The First Flight of ATIC

NASA Technical Reports Server (NTRS)

Seo, E. S.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

The Advanced Thin Ionization Calorimeter (ATIC) instrument is designed to measure the composition and energy spectra of Z = 1 to 28 cosmic rays over the energy range approximately 10 GeV - 100 TeV. The instrument was calibrated in September 1999 at CERN using accelerated electron, proton and pion beams. ATIC was launched as a long duration balloon test flight on 12/28/00 local time from McMurdo, Antarctica. After flying successfully for about 16 days the payload was recovered in excellent condition. Absolute calibration of the detector response was made using cosmic-ray muons. The data analysis algorithm which was developed with Monte Carlo simulations and validated with the CERN beam test will be used for the flight data analysis. Preliminary results of the proton and helium spectra will be reported in this paper.

Preliminary Results From the First Flight of ATIC

NASA Technical Reports Server (NTRS)

Seo, E. S.; Adams, James H., Jr.; Ahn, H.; Ampe, J.; Bashindzhagyan, G.; Case, G.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

The Advanced Thin Ionization Calorimeter (ATIC) instrument is designed to measure the composition C and energy spectra of Z = 1 to 28 cosmic rays over the energy range approximately 10 GeV - 100 TeV. The instrument was calibrated in September 1999 at CERN using accelerated electron, proton and pion beams. ATIC was launched as a long duration balloon test flight on 12/28/00 local time from McMurdo, Antarctica. After flying successfully for about 16 days the payload was recovered in excellent condition. Absolute calibration of the detector response was made using cosmic-ray muons. The data analysis algorithm which was developed with Monte Carlo simulations and validated with the CERN beam test will be used for the flight data analysis. Preliminary results of the protons and C helium spectra will be reported in this paper.

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.

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

Hemodynamic monitoring in different cortical layers with a single fiber optical system

NASA Astrophysics Data System (ADS)

Yu, Linhui; Noor, M. Sohail; Kiss, Zelma H. T.; Murari, Kartikeya

2018-02-01

Functional monitoring of highly-localized deep brain structures is of great interest. However, due to light scattering, optical methods have limited depth penetration or can only measure from a large volume. In this research, we demonstrate continuous measurement of hemodynamics in different cortical layers in response to thalamic deep brain stimulation (DBS) using a single fiber optical system. A 200-μm-core-diameter multimode fiber is used to deliver and collect light from tissue. The fiber probe can be stereotaxically implanted into the brain region of interest at any depth to measure the di use reflectance spectra from a tissue volume of 0.02-0.03 mm3 near the fiber tip. Oxygenation is then extracted from the reflectance spectra using an algorithm based on Monte Carlo simulations. Measurements were performed on the surface (cortical layer I) and at 1.5 mm depth (cortical layer VI) of the motor cortex in anesthetized rats with thalamic DBS. Preliminary results revealed the oxygenation changes in response to DBS. Moreover, the baseline as well as the stimulus-evoked change in oxygenation were different at the two depths of cortex.

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).

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.

Calculation of light delay for coupled microrings by FDTD technique and Padé approximation.

PubMed

Huang, Yong-Zhen; Yang, Yue-De

2009-11-01

The Padé approximation with Baker's algorithm is compared with the least-squares Prony method and the generalized pencil-of-functions (GPOF) method for calculating mode frequencies and mode Q factors for coupled optical microdisks by FDTD technique. Comparisons of intensity spectra and the corresponding mode frequencies and Q factors show that the Padé approximation can yield more stable results than the Prony and the GPOF methods, especially the intensity spectrum. The results of the Prony method and the GPOF method are greatly influenced by the selected number of resonant modes, which need to be optimized during the data processing, in addition to the length of the time response signal. Furthermore, the Padé approximation is applied to calculate light delay for embedded microring resonators from complex transmission spectra obtained by the Padé approximation from a FDTD output. The Prony and the GPOF methods cannot be applied to calculate the transmission spectra, because the transmission signal obtained by the FDTD simulation cannot be expressed as a sum of damped complex exponentials.

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.

Comparison of Measurements and FluorMOD Simulations for Solar Induced Chlorophyll Fluorescence and Reflectance of a Corn Crop under Nitrogen Treatments [SIF and Reflectance for Corn

NASA Technical Reports Server (NTRS)

Middleton, Elizabeth M.; Corp, Lawrence A.; Campbell, Petya K. E.

2007-01-01

The FLuorescence Explorer (FLEX) satellite concept is one of six semifinalist mission proposals selected in 2006 for pre-Phase studies by the European Space Agency (ESA). The FLEX concept proposes to measure passive solar induced chlorophyll fluorescence (SIF) of terrestrial ecosystems. A new spectral vegetation Fluorescence Model (FluorMOD) was developed to include the effects of steady state SIF on canopy reflectance. We used our laboratory and field measurements previously acquired from foliage and canopies of corn (Zea mays L.) under controlled nitrogen (N) fertilization to parameterize and evaluate FluorMOD. Our data included biophysical properties, fluorescence (F) and reflectance spectra for leaves; reflectance spectra of canopies and soil; solar irradiance; plot-level leaf area index; and canopy SIF emissions determined using the Fraunhofer Line Depth principal for the atmospheric telluric oxygen absorption features at 688 nm (O2-beta) and 760 nm (O2-alpha). FluorMOD simulations implemented in the default "look-up-table" mode did not reproduce the observed magnitudes of leaf F, canopy SIF, or canopy reflectance. However, simulations for all of these parameters agreed with observations when the default FluorMOD information was replaced with measurements, although N treatment responses were underestimated. Recommendations were provided to enhance FluorMOD's potential utility in support of SIF field experiments and studies of agriculture and ecosystems.

Optical characterization of shock-induced chemistry in the explosive nitromethane using DFT and time-dependent DFT

NASA Astrophysics Data System (ADS)

Pellouchoud, Lenson; Reed, Evan

2014-03-01

With continual improvements in ultrafast optical spectroscopy and new multi-scale methods for simulating chemistry for hundreds of picoseconds, the opportunity is beginning to exist to connect experiments with simulations on the same timescale. We compute the optical properties of the liquid phase energetic material nitromethane (CH3NO2) for the first 100 picoseconds behind the front of a simulated shock at 6.5km/s, close to the experimentally observed detonation shock speed. We utilize molecular dynamics trajectories computed using the multi-scale shock technique (MSST) for time-resolved optical spectrum calculations based on both linear response time-dependent DFT (TDDFT) and the Kubo-Greenwood (KG) formula within Kohn-Sham DFT. We find that TDDFT predicts optical conductivities 25-35% lower than KG-based values and provides better agreement with the experimentally measured index of refraction of unreacted nitromethane. We investigate the influence of electronic temperature on the KG spectra and find no significant effect at optical wavelengths. With all methods, the spectra evolve non-monotonically in time as shock-induced chemistry takes place. We attribute the time-resolved absorption at optical wavelengths to time-dependent populations of molecular decomposition products, including NO, CNO, CNOH, H2O, and larger molecules. Supported by NASA Space Technology Research Fellowship (NSTRF) #NNX12AM48H.

Acoustic fatigue and sound transmission characteristics of a ram composite panel design

NASA Technical Reports Server (NTRS)

Cockburn, J. A.; Chang, K. Y.; Kao, G. C.

1972-01-01

An experimental study to determine the acoustic fatigue characteristics of a flat multi-layered structural panel is described. The test panel represented a proposed design for the outer skin of a research application module to be housed within the space shuttle orbiter vehicle. The test specimen was mounted in one wall of the Wyle 100,000 cu ft reverberation room and exposed to a broadband acoustic environment having an overall level of 145 db. The test panel was exposed to nine separate applications of the acoustic environment, each application consisting of 250 seconds duration. Upon completion of the ninth test run, the specimen was exposed to a simulated micrometeoroid impact near the panel center. One additional test run of 250 seconds duration was then performed to complete the overall simulation of 50 flight missions. The experimental results show that no significant fatigue damage occurred until the test specimen was exposed to a simulated micrometeoroid impact. The intermediate foam layer forming the core of the test specimen suffered considerable damage due to this impact, causing a marked variation in the dynamic characteristics of the overall test panel. During the final application of the acoustic environment, the strain and acceleration response spectra showed considerable variation from those spectra obtained prior to impact of the panel. Fatigue damage from acoustic loading however, was limited to partial de-bonding around the edges of the composite panel.

Fatigue assessment of vibrating rail vehicle bogie components under non-Gaussian random excitations using power spectral densities

NASA Astrophysics Data System (ADS)

Wolfsteiner, Peter; Breuer, Werner

2013-10-01

The assessment of fatigue load under random vibrations is usually based on load spectra. Typically they are computed with counting methods (e.g. Rainflow) based on a time domain signal. Alternatively methods are available (e.g. Dirlik) enabling the estimation of load spectra directly from power spectral densities (PSDs) of the corresponding time signals; the knowledge of the time signal is then not necessary. These PSD based methods have the enormous advantage that if for example the signal to assess results from a finite element method based vibration analysis, the computation time of the simulation of PSDs in the frequency domain outmatches by far the simulation of time signals in the time domain. This is especially true for random vibrations with very long signals in the time domain. The disadvantage of the PSD based simulation of vibrations and also the PSD based load spectra estimation is their limitation to Gaussian distributed time signals. Deviations from this Gaussian distribution cause relevant deviations in the estimated load spectra. In these cases usually only computation time intensive time domain calculations produce accurate results. This paper presents a method dealing with non-Gaussian signals with real statistical properties that is still able to use the efficient PSD approach with its computation time advantages. Essentially it is based on a decomposition of the non-Gaussian signal in Gaussian distributed parts. The PSDs of these rearranged signals are then used to perform usual PSD analyses. In particular, detailed methods are described for the decomposition of time signals and the derivation of PSDs and cross power spectral densities (CPSDs) from multiple real measurements without using inaccurate standard procedures. Furthermore the basic intention is to design a general and integrated method that is not just able to analyse a certain single load case for a small time interval, but to generate representative PSD and CPSD spectra replacing extensive measured loads in time domain without losing the necessary accuracy for the fatigue load results. These long measurements may even represent the whole application range of the railway vehicle. The presented work demonstrates the application of this method to railway vehicle components subjected to random vibrations caused by the wheel rail contact. Extensive measurements of axle box accelerations have been used to verify the proposed procedure for this class of railway vehicle applications. The linearity is not a real limitation, because the structural vibrations caused by the random excitations are usually small for rail vehicle applications. The impact of nonlinearities is usually covered by separate nonlinear models and only needed for the deterministic part of the loads. Linear vibration systems subjected to Gaussian vibrations respond with vibrations having also a Gaussian distribution. A non-Gaussian distribution in the excitation signal produces also a non-Gaussian response with statistical properties different from these excitations. A drawback is the fact that there is no simple mathematical relation between excitation and response concerning these deviations from the Gaussian distribution (see e.g. Ito calculus [6], which is usually not part of commercial codes!). There are a couple of well-established procedures for the prediction of fatigue load spectra from PSDs designed for Gaussian loads (see [4]); the question of the impact of non-Gaussian distributions on the fatigue load prediction has been studied for decades (see e.g. [3,4,11-13]) and is still subject of the ongoing research; e.g. [13] proposed a procedure, capable of considering non-Gaussian broadbanded loads. It is based on the knowledge of the response PSD and some statistical data, defining the non-Gaussian character of the underlying time signal. As already described above, these statistical data are usually not available for a PSD vibration response that has been calculated in the frequency domain. Summarizing the above and considering the fact of having highly non-Gaussian excitations on railway vehicles caused by the wheel rail contact means that the fast PSD analysis in the frequency domain cannot be combined with load spectra prediction methods for PSDs.

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.

Research on FBG-based longitudinal-acousto-optic modulator with Fourier mode coupling method.

PubMed

Li, Zhuoxuan; Pei, Li; Liu, Chao; Ning, Tigang; Yu, Shaowei

2012-10-20

Fourier mode coupling model was first applied to achieve the spectra property of a fiber Bragg grating (FBG)-based longitudinal-acousto-optic modulator. Compared with traditional analysis algorithms, such as the transfer matrix method, the Fourier mode coupling model could improve the computing efficiency up to 100 times with a guarantee of accuracy. In this paper, based on the theoretical analysis of this model, the spectra characteristics of the modulator in different frequencies and acoustically induced strains were numerically simulated. In the experiment, a uniform FBG was modulated by acoustic wave (AW) at 12 different frequencies. In particular, the modulator responses at 563 and 885.5 KHz with three different lead zirconate titanate (PZT) loads applied were plotted for illustration, and the linear fitting of experimental data demonstrated a good match with the simulation result. The acoustic excitation of the longitudinal wave is obtained using a conic silica horn attached to the surface of a shear-mode PZT plate paralleled to the fiber axis. This way of generating longitudinal AW with a transversal PZT may shed light on the optimal structural design for the FBG-based longitudinal-acousto-optic modulator.

Expected load spectra of prototype Francis turbines in low-load operation using numerical simulations and site measurements

NASA Astrophysics Data System (ADS)

Eichhorn, M.; Taruffi, A.; Bauer, C.

2017-04-01

The operators of hydropower plants are forced to extend the existing operating ranges of their hydraulic machines to remain competitive on the energy market due to the rising amount of wind and solar power. Faster response times and a higher flexibility towards part- and low-load conditions enable a better electric grid control and assure therefore an economic operation of the power plant. The occurring disadvantage is a higher dynamic excitation of affected machine components, especially Francis turbine runners, due to pressure pulsations induced by unsteady flow phenomena (e.g. draft tube vortex ropes). Therefore, fatigue analysis becomes more important even in the design phase of the hydraulic machines to evaluate the static and dynamic load in different operating conditions and to reduce maintenance costs. An approach including a one-way coupled fluid-structure interaction has been already developed using unsteady CFD simulations and transient FEM computations. This is now applied on two Francis turbines with different specific speeds and power ranges, to obtain the load spectra of both machines. The results are compared to strain gauge measurements on the according Francis turbines to validate the overall procedure.

Bayesian model-emulation of stochastic gravitational-wave spectra for probes of the final-parsec problem with pulsar-timing arrays

NASA Astrophysics Data System (ADS)

Taylor, Stephen R.; Simon, Joseph; Sampson, Laura

2017-01-01

The final parsec of supermassive black-hole binary evolution is subject to the complex interplay of stellar loss-cone scattering, circumbinary disk accretion, and gravitational-wave emission, with binary eccentricity affected by all of these. The strain spectrum of gravitational-waves in the pulsar-timing band thus encodes rich information about the binary population's response to these various environmental mechanisms. Current spectral models have heretofore followed basic analytic prescriptions, and attempt to investigate these final-parsec mechanisms in an indirect fashion. Here we describe a new technique to directly probe the environmental properties of supermassive black-hole binaries through "Bayesian model-emulation". We perform black-hole binary population synthesis simulations at a restricted set of environmental parameter combinations, compute the strain spectra from these, then train a Gaussian process to learn the shape of the spectrum at any point in parameter space. We describe this technique, demonstrate its efficacy with a program of simulated datasets, then illustrate its power by directly constraining final-parsec physics in a Bayesian analysis of the NANOGrav 5-year dataset. The technique is fast, flexible, and robust.

Bayesian model-emulation of stochastic gravitational-wave spectra for probes of the final-parsec problem with pulsar-timing arrays

NASA Astrophysics Data System (ADS)

Taylor, Stephen; Simon, Joseph; Sampson, Laura

2017-01-01

The final parsec of supermassive black-hole binary evolution is subject to the complex interplay of stellar loss-cone scattering, circumbinary disk accretion, and gravitational-wave emission, with binary eccentricity affected by all of these. The strain spectrum of gravitational-waves in the pulsar-timing band thus encodes rich information about the binary population's response to these various environmental mechanisms. Current spectral models have heretofore followed basic analytic prescriptions, and attempt to investigate these final-parsec mechanisms in an indirect fashion. Here we describe a new technique to directly probe the environmental properties of supermassive black-hole binaries through ``Bayesian model-emulation''. We perform black-hole binary population synthesis simulations at a restricted set of environmental parameter combinations, compute the strain spectra from these, then train a Gaussian process to learn the shape of spectrum at any point in parameter space. We describe this technique, demonstrate its efficacy with a program of simulated datasets, then illustrate its power by directly constraining final-parsec physics in a Bayesian analysis of the NANOGrav 5-year dataset. The technique is fast, flexible, and robust.

Numerical study of the current-convective instability driven by asymmetry of detachment in inner and outer divertors

NASA Astrophysics Data System (ADS)

Stepanenko, A. A.; Krasheninnikov, S. I.

2018-01-01

One of the possible mechanisms responsible for strong radiation fluctuations observed in recent experiments with detached plasmas at ASDEX Upgrade [Potzel et al., Nucl. Fusion 54, 013001 (2014)] can be related to the onset of the current-convective instability (CCI) driven by strong asymmetry of detachment in the inner and outer divertors of the tokamak [S. Krasheninnikov and A. Smolyakov, Phys. Plasmas 23, 092505 (2016)]. In this study, we present the physical model, used to simulate the CCI, and the first numerical results of modeling of the CCI dynamics in ASDEX Upgrade-like conditions. The simulation results provide frequency spectra of turbulent divertor plasma oscillations showing reasonably good agreement with the available experimental data.

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.

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}}> .

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

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.

Linear response to long wavelength fluctuations using curvature simulations

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

Baldauf, Tobias; Zaldarriaga, Matias; Seljak, Uroš

2016-09-01

We study the local response to long wavelength fluctuations in cosmological N -body simulations, focusing on the matter and halo power spectra, halo abundance and non-linear transformations of the density field. The long wavelength mode is implemented using an effective curved cosmology and a mapping of time and distances. The method provides an alternative, more direct, way to measure the isotropic halo biases. Limiting ourselves to the linear case, we find generally good agreement between the biases obtained from the curvature method and the traditional power spectrum method at the level of a few percent. We also study the responsemore » of halo counts to changes in the variance of the field and find that the slope of the relation between the responses to density and variance differs from the naïve derivation assuming a universal mass function by approximately 8–20%. This has implications for measurements of the amplitude of local non-Gaussianity using scale dependent bias. We also analyze the halo power spectrum and halo-dark matter cross-spectrum response to long wavelength fluctuations and derive second order halo bias from it, as well as the super-sample variance contribution to the galaxy power spectrum covariance matrix.« less

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.

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.

X-Ray Spectro-Polarimetry with Photoelectric Polarimeters

NASA Technical Reports Server (NTRS)

Strohmayer, T. E.

2017-01-01

We derive a generalization of forward fitting for X-ray spectroscopy to include linear polarization of X-ray sources, appropriate for the anticipated next generation of space-based photoelectric polarimeters. We show that the inclusion of polarization sensitivity requires joint fitting to three observed spectra, one for each of the Stokes parameters, I(E), U(E), and Q(E). The equations for StokesI (E) (the total intensity spectrum) are identical to the familiar case with no polarization sensitivity, and for which the model-predicted spectrum is obtained by a convolution of the source spectrum, F (E), with the familiar energy response function,(E) R(E,E), where (E) and R(E,E) are the effective area and energy redistribution matrix, respectively. In addition to the energy spectrum, the two new relations for U(E) and Q(E) include the source polarization fraction and position angle versus energy, a(E), and 0(E), respectively, and the model-predicted spectra for these relations are obtained by a convolution with the modulated energy response function, (E)(E) R(E,E), where(E) is the energy-dependent modulation fraction that quantifies a polarimeters angular response to 100 polarized radiation. We present results of simulations with response parameters appropriate for the proposed PRAXyS Small Explorer observatory to illustrate the procedures and methods, and we discuss some aspects of photoelectric polarimeters with relevance to understanding their calibration and operation.

Analysis of the charging of the SCATHA (P78-2) satellite

NASA Technical Reports Server (NTRS)

Stannard, P. R.; Katz, I.; Mandell, M. J.; Cassidy, J. J.; Parks, D. E.; Rotenberg, M.; Steen, P. G.

1980-01-01

The charging of a large object in polar Earth orbit was investigated in order to obtain a preliminary indication of the response of the shuttle orbiter to such an environment. Two NASCAP (NASA Charging Analyzer Program) models of SCATHA (Satellite Charging at High Altitudes) were used in simulations of charging events. The properties of the satellite's constituent materials were compiled and representations of the experimentally observed plasma spectra were constructed. Actual charging events, as well as those using test environments, were simulated. Numerical models for the simulation of particle emitters and detectors were used to analyze the operation of these devices onboard SCATHA. The effect of highly charged surface regions on the charging conductivity within a photosheath was used to interpret results from the onboard electric field experiment. Shadowing calculations were carried out for the satellite and a table of effective illuminated areas was compiled.

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

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Validation of ground-motion simulations for historical events using SDoF systems

USGS Publications Warehouse

Galasso, C.; Zareian, F.; Iervolino, I.; Graves, R.W.

2012-01-01

The study presented in this paper is among the first in a series of studies toward the engineering validation of the hybrid broadband ground‐motion simulation methodology by Graves and Pitarka (2010). This paper provides a statistical comparison between seismic demands of single degree of freedom (SDoF) systems subjected to past events using simulations and actual recordings. A number of SDoF systems are selected considering the following: (1) 16 oscillation periods between 0.1 and 6 s; (2) elastic case and four nonlinearity levels, from mildly inelastic to severely inelastic systems; and (3) two hysteretic behaviors, in particular, nondegrading–nonevolutionary and degrading–evolutionary. Demand spectra are derived in terms of peak and cyclic response, as well as their statistics for four historical earthquakes: 1979 Mw 6.5 Imperial Valley, 1989 Mw 6.8 Loma Prieta, 1992 Mw 7.2 Landers, and 1994 Mw 6.7 Northridge.

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

PubMed

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

Effective Medium Ratio Obeying Wideband Left-Handed Miniaturized Meta-atoms for Multi-band Applications

NASA Astrophysics Data System (ADS)

Hossain, Mohammad Jakir; Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2017-12-01

In this paper, a miniaturized wideband left-handed (LH) meta-atom based on planar modified multiple hexagonal split ring resonators was designed, simulated, fabricated and tested that can maintain a left-handed property. An analysis and comparison of the different array structures were performed that obtained better effective medium ratio (EMR) and wideband (5.54 GHz) for multi band operations in the microwave regime. Finite-difference time-domain (FDTD) method based Computer Simulation Technology was implemented to design the meta-atom. The meta-atom showed multi-band response in conjunction with wideband and LH property over the certain frequency bands in the microwave spectra. The EMR was considerably improved compared to previously reported meta-atoms. The measured results showed good agreement with the simulated results. The dimensions, S-parameters and EMR parameters of the proposed miniaturized LH meta-atom are appropriate for L-, S-, C-, X-, and Ku-band applications.

Effective Medium Ratio Obeying Wideband Left-Handed Miniaturized Meta-atoms for Multi-band Applications

NASA Astrophysics Data System (ADS)

Hossain, Mohammad Jakir; Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2018-03-01

In this paper, a miniaturized wideband left-handed (LH) meta-atom based on planar modified multiple hexagonal split ring resonators was designed, simulated, fabricated and tested that can maintain a left-handed property. An analysis and comparison of the different array structures were performed that obtained better effective medium ratio (EMR) and wideband (5.54 GHz) for multi band operations in the microwave regime. Finite-difference time-domain (FDTD) method based Computer Simulation Technology was implemented to design the meta-atom. The meta-atom showed multi-band response in conjunction with wideband and LH property over the certain frequency bands in the microwave spectra. The EMR was considerably improved compared to previously reported meta-atoms. The measured results showed good agreement with the simulated results. The dimensions, S-parameters and EMR parameters of the proposed miniaturized LH meta-atom are appropriate for L-, S-, C-, X-, and Ku-band applications.

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.

High-frequency ground motion amplification during the 2011 Tohoku earthquake explained by soil dilatancy

NASA Astrophysics Data System (ADS)

Roten, D.; Fäh, D.; Bonilla, L. F.

2013-05-01

Ground motions of the 2011 Tohoku earthquake recorded at Onahama port (Iwaki, Fukushima prefecture) rank among the highest accelerations ever observed, with the peak amplitude of the 3-D acceleration vector approaching 2g. The response of the site was distinctively non-linear, as indicated by the presence of horizontal acceleration spikes which have been linked to cyclic mobility during similar observations. Compared to records of weak ground motions, the response of the site during the Mw 9.1 earthquake was characterized by increased amplification at frequencies above 10 Hz and in peak ground acceleration. This behaviour contrasts with the more common non-linear response encountered at non-liquefiable sites, which results in deamplification at higher frequencies. We simulate propagation of SH waves through the dense sand deposit using a non-linear finite difference code that is capable of modelling the development of excess pore water pressure. Dynamic soil parameters are calibrated using a direct search method that minimizes the difference between observed and simulated acceleration envelopes and response spectra. The finite difference simulations yield surface acceleration time-series that are consistent with the observations in shape and amplitude, pointing towards soil dilatancy as a likely explanation for the high-frequency pulses recorded at Onahama port. The simulations also suggest that the occurrence of high-frequency spikes coincided with a rapid increase in pore water pressure in the upper part of the sand deposit between 145 and 170 s. This sudden increase is possibly linked to a burst of high-frequency energy from a large slip patch below the Iwaki region.

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

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.

IR, Raman and Vibrational Optical Activity Spectra of Methyl Glycidate in Chloroform and Water: The Clusters-in-a-Liquid Solvation Model.

PubMed

Xu, Yunjie; Perera, Angelo Shehan; Cheramy, Joseph; Merten, Christian; Thomas, Javix

2018-05-16

Solvent effects, in particular those involving water as the solvent, are of significant interest to chemistry and physics communities. IR, vibrational circular dichroism (VCD), Raman, and Raman optical activity (ROA) spectra of methyl glycidate in two very different solvents, namely CCl4 and water, have been measured experimentally and simulated theoretically. While the observed spectra in CCl4 could be well modelled using the polarizable continuum model for the solvent, the situation is much different in water. The experimental VCD spectrum of methyl glycidate in water reveals strong induced VCD signatures in the water bending region, indicating the presence of the relatively long-lived methyl glycidate-watern complexes. We applied the clusters-in-a-liquid approach to identify the dominant methyl glycidate-water1,2 complexes which are the long-lived species responsible for all the spectra observed in water. We examined the influences of solvent dielectric environment and the hydrogen-bonding interactions on the conformational distribution of methyl glycidate. The geometry optimizations, frequency calculations, IR, VCD, Raman and ROA intensity calculations were performed at the B3LYP/6-311++G(2d,p) and aug-cc-pVTZ levels of theory with D3BJ dispersion correction. It is particularly satisfying to note that the clusters-in-a-liquid approach has captured all main experimental features in IR, VCD, Raman and ROA spectra of methyl glycidate in water. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Direct-Photon Spectra and Anisotropic Flow in Heavy Ion Collisions from Holography

NASA Astrophysics Data System (ADS)

Iatrakis, Ioannis; Kiritsis, Elias; Shen, Chun; Yang, Di-Lun

2017-03-01

The thermal-photon emission from strongly coupled gauge theories at finite temperature is calculated by using holographic models for QCD in the Veneziano limit (V-QCD). These emission rates are then embedded in hydrodynamic simulations combined with prompt photons from hard scattering and the thermal photons from hadron gas to analyze the spectra and anisotropic flow of direct photons at RHIC and LHC. The results from different sources responsible for the thermal photons in the quark gluon plasma (QGP) including the weakly coupled QGP (wQGP) from perturbative calculations, strongly coupled N = 4 super Yang-Mills (SYM) plasma (as a benchmark for reference), and Gubser's phenomenological model mimicking the strongly coupled QGP (sQGP) are then compared. It is found that the direct-photon spectra are enhanced in the strongly coupled scenario compared with the ones in the wQGP, especially at intermediate and high momenta, which improve the agreements with data. Moreover, by using IP-glassma initial states, both the elliptic flow and triangular flow of direct photons are amplified at high momenta (pT > 2.5 GeV) for V-QCD, while they are suppressed at low momenta compared to wQGP. The distinct results in holography stem from the blue-shift of emission rates in strong coupling. In addition, the spectra and flow in small collision systems were evaluated for future comparisons. It is found that thermal photons from the deconfined phase are substantial to reconcile the spectra and flow at high momenta.

Validation of Broadband Ground Motion Simulations for Japanese Crustal Earthquakes by the Recipe

NASA Astrophysics Data System (ADS)

Iwaki, A.; Maeda, T.; Morikawa, N.; Miyake, H.; Fujiwara, H.

2015-12-01

The Headquarters for Earthquake Research Promotion (HERP) of Japan has organized the broadband ground motion simulation method into a standard procedure called the "recipe" (HERP, 2009). In the recipe, the source rupture is represented by the characterized source model (Irikura and Miyake, 2011). The broadband ground motion time histories are computed by a hybrid approach: the 3-D finite-difference method (Aoi et al. 2004) and the stochastic Green's function method (Dan and Sato, 1998; Dan et al. 2000) for the long- (> 1　s) and short-period (< 1 s) components, respectively, using the 3-D velocity structure model. As the engineering significance of scenario earthquake ground motion prediction is increasing, thorough verification and validation are required for the simulation methods. This study presents the self-validation of the recipe for two MW6.6 crustal events in Japan, the 2000 Tottori and 2004 Chuetsu (Niigata) earthquakes. We first compare the simulated velocity time series with the observation. Main features of the velocity waveforms, such as the near-fault pulses and the large later phases on deep sediment sites are well reproduced by the simulations. Then we evaluate 5% damped pseudo acceleration spectra (PSA) in the framework of the SCEC Broadband Platform (BBP) validation (Dreger et al. 2015). The validation results are generally acceptable in the period range 0.1 - 10 s, whereas those in the shortest period range (0.01-0.1 s) are less satisfactory. We also evaluate the simulations with the 1-D velocity structure models used in the SCEC BBP validation exercise. Although the goodness-of-fit parameters for PSA do not significantly differ from those for the 3-D velocity structure model, noticeable differences in velocity waveforms are observed. Our results suggest the importance of 1) well-constrained 3-D velocity structure model for broadband ground motion simulations and 2) evaluation of time series of ground motion as well as response spectra.

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.

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

Costa, Fatima Rubio da; Petrosian, Vahé; Kleint, Lucia

Spectroscopic observations of solar flares provide critical diagnostics of the physical conditions in the flaring atmosphere. Some key features in observed spectra have not yet been accounted for in existing flare models. Here we report a data-driven simulation of the well-observed X1.0 flare on 2014 March 29 that can reconcile some well-known spectral discrepancies. We analyzed spectra of the flaring region from the Interface Region Imaging Spectrograph ( IRIS ) in Mg ii h and k, the Interferometric BIdimensional Spectropolarimeter at the Dunn Solar Telescope (DST/IBIS) in H α 6563 Å and Ca ii 8542 Å, and the Reuven Ramatymore » High Energy Solar Spectroscope Imager ( RHESSI ) in hard X-rays. We constructed a multithreaded flare loop model and used the electron flux inferred from RHESSI data as the input to the radiative hydrodynamic code RADYN to simulate the atmospheric response. We then synthesized various chromospheric emission lines and compared them with the IRIS and IBIS observations. In general, the synthetic intensities agree with the observed ones, especially near the northern footpoint of the flare. The simulated Mg ii line profile has narrower wings than the observed one. This discrepancy can be reduced by using a higher microturbulent velocity (27 km s{sup −1}) in a narrow chromospheric layer. In addition, we found that an increase of electron density in the upper chromosphere within a narrow height range of ≈800 km below the transition region can turn the simulated Mg ii line core into emission and thus reproduce the single peaked profile, which is a common feature in all IRIS flares.« less

Simulating Astro-H Observations of Sloshing Gas Motions in the Cores of Galaxy Clusters

NASA Astrophysics Data System (ADS)

ZuHone, J. A.; Miller, E. D.; Simionescu, A.; Bautz, M. W.

2016-04-01

Astro-H will be the first X-ray observatory to employ a high-resolution microcalorimeter, capable of measuring the shift and width of individual spectral lines to the precision necessary for estimating the velocity of the diffuse plasma in galaxy clusters. This new capability is expected to bring significant progress in understanding the dynamics, and therefore the physics, of the intracluster medium. However, because this plasma is optically thin, projection effects will be an important complicating factor in interpreting future Astro-H measurements. To study these effects in detail, we performed an analysis of the velocity field from simulations of a galaxy cluster experiencing gas sloshing and generated synthetic X-ray spectra, convolved with model Astro-H Soft X-ray Spectrometer (SXS) responses. We find that the sloshing motions produce velocity signatures that will be observable by Astro-H in nearby clusters: the shifting of the line centroid produced by the fast-moving cold gas underneath the front surface, and line broadening produced by the smooth variation of this motion along the line of sight. The line shapes arising from inviscid or strongly viscous simulations are very similar, indicating that placing constraints on the gas viscosity from these measurements will be difficult. Our spectroscopic analysis demonstrates that, for adequate exposures, Astro-H will be able to recover the first two moments of the velocity distribution of these motions accurately, and in some cases multiple velocity components may be discerned. The simulations also confirm the importance of accurate treatment of point-spread function scattering in the interpretation of Astro-H/SXS spectra of cluster plasmas.

A generalization of the double-corner-frequency source spectral model and its use in the SCEC BBP validation exercise

USGS Publications Warehouse

Boore, David M.; Di Alessandro, Carola; Abrahamson, Norman A.

2014-01-01

The stochastic method of simulating ground motions requires the specification of the shape and scaling with magnitude of the source spectrum. The spectral models commonly used are either single-corner-frequency or double-corner-frequency models, but the latter have no flexibility to vary the high-frequency spectral levels for a specified seismic moment. Two generalized double-corner-frequency ω2 source spectral models are introduced, one in which two spectra are multiplied together, and another where they are added. Both models have a low-frequency dependence controlled by the seismic moment, and a high-frequency spectral level controlled by the seismic moment and a stress parameter. A wide range of spectral shapes can be obtained from these generalized spectral models, which makes them suitable for inversions of data to obtain spectral models that can be used in ground-motion simulations in situations where adequate data are not available for purely empirical determinations of ground motions, as in stable continental regions. As an example of the use of the generalized source spectral models, data from up to 40 stations from seven events, plus response spectra at two distances and two magnitudes from recent ground-motion prediction equations, were inverted to obtain the parameters controlling the spectral shapes, as well as a finite-fault factor that is used in point-source, stochastic-method simulations of ground motion. The fits to the data are comparable to or even better than those from finite-fault simulations, even for sites close to large earthquakes.

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.

3-D RPIC simulations of relativistic jets: Particle acceleration, magnetic field generation, and emission

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.

2006-01-01

Nonthermal radiation observed from astrophysical systems containing (relativistic) jets and shocks, e.g., supernova remnants, active galactic nuclei (AGNs), gamma-ray bursts (GRBs), and Galactic microquasar systems usually have power-law emission spectra. Fermi acceleration is the mechanism usually assumed for the acceleration of particles in astrophysical environments. Recent PIC simulations using injected relativistic electron-ion (electro-positron) jets show that acceleration occurs within the downstream jet, rather than by the scattering of particles back and forth across the shock as in Fermi acceleration. Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel instability) created in the .shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The "jitter" radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants. We will review recent PIC simulations which show particle acceleration in jets.

Comparison of modeled and measured performance of a GSO crystal as gamma detector

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

Parno, Diana Syemour; Friend, Megan Lynn; Mamyan, Vahe

2013-11-01

We have modeled, tested, and installed a large, cerium-activated Gd{sub 2}SiO{sub 5} crystal scintillator for use as a detector of gamma rays. We present the measured detector response to two types of incident photons: nearly monochromatic photons up to 40 MeV, and photons from a continuous Compton backscattering spectrum up to 200 MeV. Our GEANT4 simulations, developed to determine the analyzing power of the Compton polarimeter in Hall A of Jefferson Lab, reproduce the measured spectra well.

Microscopic Processes in Relativistic Jets

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Hardee, P.; Mizuno, Y.; Medvedev, M.; Zhang, B.; Nordlund, A.; Fredricksen, J.; Sol, H.; Niemiec, J.; Lyubarsky, Y.;

Simulated Tip Rub Testing of Low-Density Metal Foam

NASA Technical Reports Server (NTRS)

Bowman, Cheryl L.; Jones, Michael G.

2009-01-01

Preliminary acoustic studies have indicated that low-density, open-cell, metal foams may be suitable acoustic liner material for noise suppression in high by-pass engines. Metal foam response under simulated tip rub conditions was studied to assess whether its durability would be sufficient for the foam to serve both as a rub strip above the rotor as well as an acoustic treatment. Samples represented four metal alloys, nominal cell dimensions ranging from 60 to 120 cells per inch (cpi), and relative densities ranging from 3.4 to 10 percent. The resulting rubbed surfaces were relatively smooth and the open cell structure of the foam was not adversely affected. Sample relative density appeared to have significant influence on the forces induced by the rub event. Acoustic responses of various surface preparations were measured using a normal incidence tube. The results of this study indicate that the foam s open-cell structure was retained after rubbing and that the acoustic absorption spectra variation was minimal.

Radiation from Relativistic Jets

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Mizuno, Y.; Hardee, P.; Sol, H.; Medvedev, M.; Zhang, B.; Nordlund, A.; Frederiksen, J. T.; Fishman, G. J.; Preece, R.

2008-01-01

Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., gamma-ray bursts (GRBs), active galactic nuclei (AGNs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations of relativistic electron-ion (electron-positron) jets injected into a stationary medium show that particle acceleration occurs within the downstream jet. In the presence of relativistic jets, instabilities such as the Buneman instability, other two-streaming instability, and the Weibel (filamentation) instability create collisionless shocks, which are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The 'jitter' radiation from deflected electrons in small-scale magnetic fields has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation, a case of diffusive synchrotron radiation, may be important to understand the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.

Signatures of four-particle correlations associated with exciton-carrier interactions in coherent spectroscopy on bulk GaAs

NASA Astrophysics Data System (ADS)

Webber, D.; Wilmer, B. L.; Liu, X.; Dobrowolska, M.; Furdyna, J. K.; Bristow, A. D.; Hall, K. C.

2016-10-01

Transient four-wave mixing studies of bulk GaAs under conditions of broad bandwidth excitation of primarily interband transitions have enabled four-particle correlations tied to degenerate (exciton-exciton) and nondegenerate (exciton-carrier) interactions to be studied. Real two-dimensional Fourier-transform spectroscopy (2DFTS) spectra reveal a complex response at the heavy-hole exciton emission energy that varies with the absorption energy, ranging from dispersive on the diagonal through absorptive for low-energy interband transitions to dispersive with the opposite sign for interband transitions high above band gap. Simulations using a multilevel model augmented by many-body effects provide excellent agreement with the 2DFTS experiments and indicate that excitation-induced dephasing (EID) and excitation-induced shift (EIS) affect degenerate and nondegenerate interactions equivalently, with stronger exciton-carrier coupling relative to exciton-exciton coupling by approximately an order of magnitude. These simulations also indicate that EID effects are three times stronger than EIS in contributing to the coherent response of the semiconductor.

Particle Acceleration, Magnetic Field Generation, and Associated Emission in Collisionless Relativistic Jets

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.

2007-01-01

Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., active galactic nuclei (AGNs), gamma-ray bursts (GRBs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations using injected relativistic electron-ion (electro-positron)jets show that acceleration occurs within the downstream jet. Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The "jitter" radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.

Particle Acceleration, Magnetic Field Generation and Associated Emission in Collisionless Relativistic Jets

NASA Technical Reports Server (NTRS)

Nishikawa, K. I.; Ramirez-Ruiz, E.; Hardee, P.; Mizuno, Y.; Fishman. G. J.

2007-01-01

Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., active galactic nuclei (AGNs), gamma-ray bursts (GRBs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations using injected relativistic electron-ion (electro-positron) jets show that acceleration occurs within the downstream jet. Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The "jitter" radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.

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.

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.

CO2-switchable fluorescence of a dendritic polymer and its applications

NASA Astrophysics Data System (ADS)

Gao, Chunmei; Lü, Shaoyu; Liu, Mingzhu; Wu, Can; Xiong, Yun

2015-12-01

The synthesis and properties of CO2 responsive and fluorescent dendritic polymers, poly(amido amine)/Pluronic F127 (PAMAM/F127), are reported in this paper. The morphologies and sizes of PAMAM/F127 dendritic polymers were investigated by dynamic light scattering (DLS) and transmission electron microscopy (TEM). PAMAM/F127 dendritic polymers showed unimolecular micelle morphologies at low concentrations, and changed to multimolecular micelles at higher concentrations. Additionally, fluorescence spectra and confocal laser scanning microscopy images showed that PAMAM/F127 dendritic polymers exhibited a fluorescent enhancement response to the presence of CO2. Apart from that, the release behavior of PAMAM/F127 gels under simulated body fluids was investigated by choosing curcumin as the hydrophobic drug. The results indicated that PAMAM/F127 dendritic polymers can be used to improve the solubility of curcumin, and the drug released faster in the presence of CO2. Such CO2 responsive fluorescent dendritic polymers are potentially applicable in cellular imaging or drug controlled release.The synthesis and properties of CO2 responsive and fluorescent dendritic polymers, poly(amido amine)/Pluronic F127 (PAMAM/F127), are reported in this paper. The morphologies and sizes of PAMAM/F127 dendritic polymers were investigated by dynamic light scattering (DLS) and transmission electron microscopy (TEM). PAMAM/F127 dendritic polymers showed unimolecular micelle morphologies at low concentrations, and changed to multimolecular micelles at higher concentrations. Additionally, fluorescence spectra and confocal laser scanning microscopy images showed that PAMAM/F127 dendritic polymers exhibited a fluorescent enhancement response to the presence of CO2. Apart from that, the release behavior of PAMAM/F127 gels under simulated body fluids was investigated by choosing curcumin as the hydrophobic drug. The results indicated that PAMAM/F127 dendritic polymers can be used to improve the solubility of curcumin, and the drug released faster in the presence of CO2. Such CO2 responsive fluorescent dendritic polymers are potentially applicable in cellular imaging or drug controlled release. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06729d

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.

Interfacing MCNPX and McStas for simulation of neutron transport

NASA Astrophysics Data System (ADS)

Klinkby, Esben; Lauritzen, Bent; Nonbøl, Erik; Kjær Willendrup, Peter; Filges, Uwe; Wohlmuther, Michael; Gallmeier, Franz X.

2013-02-01

Simulations of target-moderator-reflector system at spallation sources are conventionally carried out using Monte Carlo codes such as MCNPX (Waters et al., 2007 [1]) or FLUKA (Battistoni et al., 2007; Ferrari et al., 2005 [2,3]) whereas simulations of neutron transport from the moderator and the instrument response are performed by neutron ray tracing codes such as McStas (Lefmann and Nielsen, 1999; Willendrup et al., 2004, 2011a,b [4-7]). The coupling between the two simulation suites typically consists of providing analytical fits of MCNPX neutron spectra to McStas. This method is generally successful but has limitations, as it e.g. does not allow for re-entry of neutrons into the MCNPX regime. Previous work to resolve such shortcomings includes the introduction of McStas inspired supermirrors in MCNPX. In the present paper different approaches to interface MCNPX and McStas are presented and applied to a simple test case. The direct coupling between MCNPX and McStas allows for more accurate simulations of e.g. complex moderator geometries, backgrounds, interference between beam-lines as well as shielding requirements along the neutron guides.

Analysis of Gamma-Ray Data from Solar Flares in Cycles 21 and 22

NASA Technical Reports Server (NTRS)

Vestrand, W. Thomas

1998-01-01

One of our primary accomplishments under grant NAGW-35381 was the systematic derivation and compilation, for the first time, of physical parameters for all gamma-ray flares detected by the SMM GRS during its ten year lifetime. The flare parameters derived from the gamma-ray spectra include: bremsstrahlung fluence and best-fit power-law parameters, narrow nuclear line fluence, positron annihilation line fluence, neutron capture line fluence, and an indication of whether or not greater than 10 MeV emissions were present. We combined this compilation of flare parameters with our plots of counting rate time histories and flare spectra to construct an atlas of gamma-ray flare characteristics. The atlas time histories display four energy bands: 56-199 kev, 298526 keV, 4-8 MeV, and 10-25 MeV. These energy bands respectively measure nonrelativistic bremsstrahlung, trans-relativistic bremsstrahlung, nuclear de-excitation, and ultra-relativistic bremsstrahlung. The atlas spectra show the integrated high-energy spectra measured for all GRS flares and dissects them into electron bremsstrahlung, positron annihilation and nuclear emission components. The atlas has been accepted for publication in the Astrophysical Journal Supplements and is currently in press. The atlas materials were also supplied to the Solar Data Analysis Center at Goddard Space Flight Center and were made available through a web site at the University of New Hampshire. Since a uniform methodology was adopted for deriving the flare parameters, this atlas will be very useful for future statistical and correlative studies of solar flares-three independent groups are presently using it to correlate interplanetary energetic particle measurements with our gamma-ray measurements. A better model for the response of the GRS instrument to high energy radiation was also developed. A refined response model was needed because the old model was not adequate for predicting the first and second escape peaks associated with strong nuclear lines nor could it accurately describe the Compton continuum shape. The new response was developed using a GEANT based simulation code and tested against preflight calibration data. The refinement of the response model and the removal of systematic errors now allow more detailed spectral studies of the GRS gamma-ray measurements. This refined response function was supplied to the Solar DAC at Goddard and was also made available via a web site at the University of New Hampshire.

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

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.

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

Lizarraga, Joanes; Urrestilla, Jon; Daverio, David

We present cosmic microwave background (CMB) power spectra from recent numerical simulations of cosmic strings in the Abelian Higgs model and compare them to CMB power spectra measured by Planck . We obtain revised constraints on the cosmic string tension parameter G μ. For example, in the ΛCDM model with the addition of strings and no primordial tensor perturbations, we find G μ < 2.0 × 10{sup −7} at 95% confidence, about 20% lower than the value obtained from previous simulations, which had 1/64 of the spatial volume. The increased computational volume also makes it possible to simulate fully themore » physical equations of motion, in which the string cores shrink in comoving coordinates. We find however that this, and the larger dynamic range, changes the amplitude of the power spectra by only about 10%. The main cause of the stronger constraints on G μ is instead an improved treatment of the string evolution across the radiation-matter transition.« less

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.

Optimization of dual-energy CT acquisitions for proton therapy using projection-based decomposition.

PubMed

Vilches-Freixas, Gloria; Létang, Jean Michel; Ducros, Nicolas; Rit, Simon

2017-09-01

Dual-energy computed tomography (DECT) has been presented as a valid alternative to single-energy CT to reduce the uncertainty of the conversion of patient CT numbers to proton stopping power ratio (SPR) of tissues relative to water. The aim of this work was to optimize DECT acquisition protocols from simulations of X-ray images for the treatment planning of proton therapy using a projection-based dual-energy decomposition algorithm. We have investigated the effect of various voltages and tin filtration combinations on the SPR map accuracy and precision, and the influence of the dose allocation between the low-energy (LE) and the high-energy (HE) acquisitions. For all spectra combinations, virtual CT projections of the Gammex phantom were simulated with a realistic energy-integrating detector response model. Two situations were simulated: an ideal case without noise (infinite dose) and a realistic situation with Poisson noise corresponding to a 20 mGy total central dose. To determine the optimal dose balance, the proportion of LE-dose with respect to the total dose was varied from 10% to 90% while keeping the central dose constant, for four dual-energy spectra. SPR images were derived using a two-step projection-based decomposition approach. The ranges of 70 MeV, 90 MeV, and 100 MeV proton beams onto the adult female (AF) reference computational phantom of the ICRP were analytically determined from the reconstructed SPR maps. The energy separation between the incident spectra had a strong impact on the SPR precision. Maximizing the incident energy gap reduced image noise. However, the energy gap was not a good metric to evaluate the accuracy of the SPR. In terms of SPR accuracy, a large variability of the optimal spectra was observed when studying each phantom material separately. The SPR accuracy was almost flat in the 30-70% LE-dose range, while the precision showed a minimum slightly shifted in favor of lower LE-dose. Photon noise in the SPR images (20 mGy dose) had lower impact on the proton range accuracy as comparable results were obtained for the noiseless situation (infinite dose). Root-mean-square range errors averaged over all irradiation angles associated to dual-energy imaging were comprised between 0.50 mm and 0.72 mm for the noiseless situation and between 0.51 mm and 0.77 mm for the realistic scenario. The impact of the dual-energy spectra and the dose allocation between energy levels on the SPR accuracy and precision determined through a projection-based dual-energy algorithm were evaluated to guide the choice of spectra for dual-energy CT for proton therapy. The dose balance between energy levels was not found to be sensitive for the SPR estimation. The optimal pair of dual-energy spectra was material dependent but on a heterogeneous anthropomorphic phantom, there was no significant difference in range accuracy and the choice of spectra could be driven by the precision, i.e., the energy gap. © 2017 American Association of Physicists in Medicine.

Applications of principal component analysis to breath air absorption spectra profiles classification

NASA Astrophysics Data System (ADS)

Kistenev, Yu. V.; Shapovalov, A. V.; Borisov, A. V.; Vrazhnov, D. A.; Nikolaev, V. V.; Nikiforova, O. Y.

2015-12-01

The results of numerical simulation of application principal component analysis to absorption spectra of breath air of patients with pulmonary diseases are presented. Various methods of experimental data preprocessing are analyzed.

Characterization of Artifacts Introduced by the Empirical Volcano-Scan Atmospheric Correction Commonly Applied to CRISM and OMEGA Near-Infrared Spectra

NASA Technical Reports Server (NTRS)

Wiseman, S.M.; Arvidson, R.E.; Wolff, M. J.; Smith, M. D.; Seelos, F. P.; Morgan, F.; Murchie, S. L.; Mustard, J. F.; Morris, R. V.; Humm, D.;

Characterization of artifacts introduced by the empirical volcano-scan atmospheric correction commonly applied to CRISM and OMEGA near-infrared spectra

NASA Astrophysics Data System (ADS)

Wiseman, S. M.; Arvidson, R. E.; Wolff, M. J.; Smith, M. D.; Seelos, F. P.; Morgan, F.; Murchie, S. L.; Mustard, J. F.; Morris, R. V.; Humm, D.; McGuire, P. C.

2016-05-01

The empirical 'volcano-scan' atmospheric correction is widely applied to martian near infrared CRISM and OMEGA spectra between ∼1000 and ∼2600 nm to remove prominent atmospheric gas absorptions with minimal computational investment. This correction method employs division by a scaled empirically-derived atmospheric transmission spectrum that is generated from observations of the martian surface in which different path lengths through the atmosphere were measured and transmission calculated using the Beer-Lambert Law. Identifying and characterizing both artifacts and residual atmospheric features left by the volcano-scan correction is important for robust interpretation of CRISM and OMEGA volcano-scan corrected spectra. In order to identify and determine the cause of spectral artifacts introduced by the volcano-scan correction, we simulated this correction using a multiple scattering radiative transfer algorithm (DISORT). Simulated transmission spectra that are similar to actual CRISM- and OMEGA-derived transmission spectra were generated from modeled Olympus Mons base and summit spectra. Results from the simulations were used to investigate the validity of assumptions inherent in the volcano-scan correction and to identify artifacts introduced by this method of atmospheric correction. We found that the most prominent artifact, a bowl-shaped feature centered near 2000 nm, is caused by the inaccurate assumption that absorption coefficients of CO2 in the martian atmosphere are independent of column density. In addition, spectral albedo and slope are modified by atmospheric aerosols. Residual atmospheric contributions that are caused by variable amounts of dust aerosols, ice aerosols, and water vapor are characterized by the analysis of CRISM volcano-scan corrected spectra from the same location acquired at different times under variable atmospheric conditions.

Multispectral analysis of biological agents to implement a quick tool for stand-off biological detection

NASA Astrophysics Data System (ADS)

Carestia, M.; Pizzoferrato, R.; Lungaroni, M.; Gabriele, J.; Ludovici, G. M.; Cenciarelli, O.; Gelfusa, M.; Murari, A.; Malizia, A.; Gaudio, P.

2015-10-01

With the aim of identifying an approach to exploit the differences in the fluorescence signatures of biological agents BAs, we have investigated the response of some BAs simulants to a set of different excitation wavelengths in the UV spectral range (i.e. 266, 273, 280, 300, 340, 355 nm). Our preliminary results on bacterial spores and vegetative forms, dispersed in water, showed that the differences in the fluorescence spectra can be enhanced, and more easily revealed, by using different excitation wavelengths. Specifically, the photo luminescence (PL) spectra coming from different species of Bacillus, in the form of spores (used as simulants of Bacillus anthracis), show significant differences under excitation at all the wavelengths, with slightly larger differences at 300, 340, 355 nm. On the other hand, the vegetative forms of two Bacillus species, did not show any appreciable difference, i.e. the PL spectra are virtually identical, for the excitation wavelengths of 266, 273, 280 nm. Conversely, small yet appreciable difference appear at 300, 340, 355 nm. Finally, large difference appear between the spore and the vegetative form of each species at all the wavelengths, with slightly larger variations at 300, 340, 355 nm. Together, these preliminary results support the hypothesis that a multi-wavelength approach could be used to improve the sensitivity and specificity of UV-LIF based BAs detection systems. The second step of this work concerns the application of a Support Vector Regression (SVR) method, as evaluated in our previous work to define a methodology for the setup of a multispectral database for the stand-off detection of BAs.

Towards Standardization of X-ray Beam Filters in Digital Mammography and Digital Breast Tomosynthesis: Monte Carlo simulations and analytical modelling

PubMed Central

Shrestha, Suman; Vedantham, Srinivasan; Karellas, Andrew

2017-01-01

In digital breast tomosynthesis and digital mammography, the x-ray beam filter material and thickness vary between systems. Replacing K-edge filters with Al was investigated with the intent to reduce exposure duration and to simplify system design. Tungsten target x-ray spectra were simulated with K-edge filters (50μm Rh; 50μm Ag) and Al filters of varying thickness. Monte Carlo simulations were conducted to quantify the x-ray scatter from various filters alone, scatter-to-primary ratio (SPR) with compressed breasts, and to determine the radiation dose to the breast. These data were used to analytically compute the signal-difference-to-noise ratio (SDNR) at unit (1 mGy) mean glandular dose (MGD) for W/Rh and W/Ag spectra. At SDNR matched between K-edge and Al filtered spectra, the reductions in exposure duration and MGD were quantified for three strategies: (i) fixed Al thickness and matched tube potential in kilovolts (kV); (ii) fixed Al thickness and varying the kV to match the half-value layer (HVL) between Al and K-edge filtered spectra; and, (iii) matched kV and varying the Al thickness to match the HVL between Al and K-edge filtered spectra. Monte Carlo simulations indicate that the SPR with and without the breast were not different between Al and K-edge filters. Modelling for fixed Al thickness (700μm) and kV matched to K-edge filtered spectra, identical SDNR was achieved with 37–57% reduction in exposure duration and with 2–20% reduction in MGD, depending on breast thickness. Modelling for fixed Al thickness (700μm) and HVL matched by increasing the kV over [0,4] range, identical SDNR was achieved with 62–65% decrease in exposure duration and with 2–24% reduction in MGD, depending on breast thickness. For kV and HVL matched to K-edge filtered spectra by varying Al filter thickness over [700,880]μm range, identical SDNR was achieved with 23–56% reduction in exposure duration and 2–20% reduction in MGD, depending on breast thickness. These simulations indicate that increased fluence with Al filter of fixed or variable thickness substantially decreases exposure duration while providing for similar image quality with moderate reduction in MGD. PMID:28075335

GADRAS-DRF 18.6 User's Manual

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

Horne, Steve M.; Thoreson, Greg G.; Theisen, Lisa A.

2016-05-01

The Gamma Detector Response and Analysis Software–Detector Response Function (GADRAS-DRF) application computes the response of gamma-ray and neutron detectors to incoming radiation. This manual provides step-by-step procedures to acquaint new users with the use of the application. The capabilities include characterization of detector response parameters, plotting and viewing measured and computed spectra, analyzing spectra to identify isotopes, and estimating source energy distributions from measured spectra. GADRAS-DRF can compute and provide detector responses quickly and accurately, giving users the ability to obtain usable results in a timely manner (a matter of seconds or minutes).

Evaluation of Am–Li neutron spectra data for active well type neutron multiplicity measurements of uranium

DOE PAGES

Goddard, Braden; Croft, Stephen; Lousteau, Angela; ...

2016-05-25

Safeguarding nuclear material is an important and challenging task for the international community. One particular safeguards technique commonly used for uranium assay is active neutron correlation counting. This technique involves irradiating unused uranium with ( α,n) neutrons from an Am-Li source and recording the resultant neutron pulse signal which includes induced fission neutrons. Although this non-destructive technique is widely employed in safeguards applications, the neutron energy spectra from an Am-Li sources is not well known. Several measurements over the past few decades have been made to characterize this spectrum; however, little work has been done comparing the measured spectra ofmore » various Am-Li sources to each other. This paper examines fourteen different Am-Li spectra, focusing on how these spectra affect simulated neutron multiplicity results using the code Monte Carlo N-Particle eXtended (MCNPX). Two measurement and simulation campaigns were completed using Active Well Coincidence Counter (AWCC) detectors and uranium standards of varying enrichment. The results of this work indicate that for standard AWCC measurements, the fourteen Am-Li spectra produce similar doubles and triples count rates. Finally, the singles count rates varied by as much as 20% between the different spectra, although they are usually not used in quantitative analysis.« less

A Bonner Sphere Spectrometer for pulsed fields

PubMed Central

Aza, E.; Dinar, N.; Manessi, G. P.; Silari, M.

2016-01-01

The use of conventional Bonner Sphere Spectrometers (BSS) in pulsed neutron fields (PNF) is limited by the fact that proportional counters, usually employed as the thermal neutron detectors, suffer from dead time losses and show severe underestimation of the neutron interaction rate, which leads to strong distortion of the calculated spectrum. In order to avoid these limitations, an innovative BSS, called BSS-LUPIN, has been developed for measuring in PNF. This paper describes the physical characteristics of the device and its working principle, together with the results of Monte Carlo simulations of its response matrix. The BSS-LUPIN has been tested in the stray neutron field at the CERN Proton Synchrotron, by comparing the spectra obtained with the new device, the conventional CERN BSS and via Monte Carlo simulations. PMID:25948828

An RGB approach to extraordinary spectra

NASA Astrophysics Data System (ADS)

Grusche, Sascha; Theilmann, Florian

2015-09-01

After Newton had explained a series of ordinary spectra and Goethe had pointed out its complementary counterpart, Nussbaumer discovered a series of extraordinary spectra which are geometrically identical and colourwise analogous to Newton’s and Goethe’s spectra. To understand the geometry and colours of extraordinary spectra, the wavelength composition is explored with filters and spectroscopic setups. Visualized in a dispersion diagram, the wavelength composition is interpreted in terms of additive colour mixing. Finally, all spectra are simulated as the superposition of red, green, and blue images that are shifted apart. This RGB approach makes it easy to understand the complex relationship between wavelengths and colours.

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

Cho, H; Ding, H; Ziemer, B

Purpose: To investigate the feasibility of energy calibration and energy response characterization of a photon counting detector using x-ray fluorescence. Methods: A comprehensive Monte Carlo simulation study was done to investigate the influence of various geometric components on the x-ray fluorescence measurement. Different materials, sizes, and detection angles were simulated using Geant4 Application for Tomographic Emission (GATE) Monte Carlo package. Simulations were conducted using 100 kVp tungsten-anode spectra with 2 mm Al filter for a single pixel cadmium telluride (CdTe) detector with 3 × 3 mm2 in detection area. The fluorescence material was placed 300 mm away from both themore » x-ray source and the detector. For angular dependence measurement, the distance was decreased to 30 mm to reduce the simulation time. Compound materials, containing silver, barium, gadolinium, hafnium, and gold in cylindrical shape, were simulated. The object size varied from 5 to 100 mm in diameter. The angular dependence of fluorescence and scatter were simulated from 20° to 170° with an incremental step of 10° to optimize the fluorescence to scatter ratio. Furthermore, the angular dependence was also experimentally measured using a spectrometer (X-123CdTe, Amptek Inc., MA) to validate the simulation results. Results: The detection angle between 120° to 160° resulted in more optimal x-ray fluorescence to scatter ratio. At a detection angle of 120°, the object size did not have a significant effect on the fluorescence to scatter ratio. The experimental results of fluorescence angular dependence are in good agreement with the simulation results. The Kα and Kβ peaks of five materials could be identified. Conclusion: The simulation results show that the x-ray fluorescence procedure has the potential to be used for detector energy calibration and detector response characteristics by using the optimal system geometry.« less

Reflectance spectra characteristics from an SPR grating fabricated by nano-imprint lithography technique for biochemical nanosensor applications

NASA Astrophysics Data System (ADS)

Setiya Pradana, Jalu; Hidayat, Rahmat

2018-04-01

In this paper, we report our research work on developing a Surface Plasmon Resonance (SPR) element with sub-micron (hundreds of nanometers) periodicity grating structure. This grating structure was fabricated by using a simple nano-imprint lithography technique from an organically siloxane polymers, which was then covered by nanometer thin gold layer. The formed grating structure was a very well defined square-shaped periodic structure. The measured reflectance spectra indicate the SPR wave excitation on this grating structure. For comparison, the simulations of reflectance spectra have been also carried out by using Rigorous Coupled-Wave Analysis (RCWA) method. The experimental results are in very good agreement with the simulation results.

ExoCross: Spectra from molecular line lists

NASA Astrophysics Data System (ADS)

Yurchenko, Sergei N.; Al-Refaie, Ahmed; Tennyson, Jonathan

2018-03-01

ExoCross generates spectra and thermodynamic properties from molecular line lists in ExoMol, HITRAN, or several other formats. The code is parallelized and also shows a high degree of vectorization; it works with line profiles such as Doppler, Lorentzian and Voigt and supports several broadening schemes. ExoCross is also capable of working with the recently proposed method of super-lines. It supports calculations of lifetimes, cooling functions, specific heats and other properties. ExoCross converts between different formats, such as HITRAN, ExoMol and Phoenix, and simulates non-LTE spectra using a simple two-temperature approach. Different electronic, vibronic or vibrational bands can be simulated separately using an efficient filtering scheme based on the quantum numbers.

Characterisation of ionisation chambers for a mixed radiation field and investigation of their suitability as radiation monitors for the LHC.

PubMed

Theis, C; Forkel-Wirth, D; Perrin, D; Roesler, S; Vincke, H

2005-01-01

Monitoring of the radiation environment is one of the key tasks in operating a high-energy accelerator such as the Large Hadron Collider (LHC). The radiation fields consist of neutrons, charged hadrons as well as photons and electrons with energy spectra extending from those of thermal neutrons up to several hundreds of GeV. The requirements for measuring the dose equivalent in such a field are different from standard uses and it is thus necessary to investigate the response of monitoring devices thoroughly before the implementation of a monitoring system can be conducted. For the LHC, it is currently foreseen to install argon- and hydrogen-filled high-pressure ionisation chambers as radiation monitors of mixed fields. So far their response to these fields was poorly understood and, therefore, further investigation was necessary to prove that they can serve their function well enough. In this study, ionisation chambers of type IG5 (Centronic Ltd) were characterised by simulating their response functions by means of detailed FLUKA calculations as well as by calibration measurements for photons and neutrons at fixed energies. The latter results were used to obtain a better understanding and validation of the FLUKA simulations. Tests were also conducted at the CERF facility at CERN in order to compare the results with simulations of the response in a mixed radiation field. It is demonstrated that these detectors can be characterised sufficiently enough to serve their function as radiation monitors for the LHC.

Propagation Diagnostic Simulations Using High-Resolution Equatorial Plasma Bubble Simulations

NASA Astrophysics Data System (ADS)

Rino, C. L.; Carrano, C. S.; Yokoyama, T.

2017-12-01

In a recent paper, under review, equatorial-plasma-bubble (EPB) simulations were used to conduct a comparative analysis of the EPB spectra characteristics with high-resolution in-situ measurements from the C/NOFS satellite. EPB realizations sampled in planes perpendicular to magnetic field lines provided well-defined EPB structure at altitudes penetrating both high and low-density regions. The average C/NOFS structure in highly disturbed regions showed nearly identical two-component inverse-power-law spectral characteristics as the measured EPB structure. This paper describes the results of PWE simulations using the same two-dimensional cross-field EPB realizations. New Irregularity Parameter Estimation (IPE) diagnostics, which are based on two-dimensional equivalent-phase-screen theory [A theory of scintillation for two-component power law irregularity spectra: Overview and numerical results, by Charles Carrano and Charles Rino, DOI: 10.1002/2015RS005903], have been successfully applied to extract two-component inverse-power-law parameters from measured intensity spectra. The EPB simulations [Low and Midlatitude Ionospheric Plasma DensityIrregularities and Their Effects on Geomagnetic Field, by Tatsuhiro Yokoyama and Claudia Stolle, DOI 10.1007/s11214-016-0295-7] have sufficient resolution to populate the structure scales (tens of km to hundreds of meters) that cause strong scintillation at GPS frequencies. The simulations provide an ideal geometry whereby the ramifications of varying structure along the propagation path can be investigated. It is well known path-integrated one-dimensional spectra increase the one-dimensional index by one. The relation requires decorrelation along the propagation path. Correlated structure would be interpreted as stochastic total-electron-content (TEC). The simulations are performed with unmodified structure. Because the EPB structure is confined to the central region of the sample planes, edge effects are minimized. Consequently, the propagated signal phase can be comparted to path-integrated phase for evaluating TEC extraction. Only the frequency dependence of phase scintillation distinguishes phase scintillation. The simulations allow scale-dependent exploration of remote-sensing diagnostics.

Stochastic finite-fault simulation of ground motion from the August 11, 2012, M w 6.4 Ahar earthquake, northwestern Iran

NASA Astrophysics Data System (ADS)

Heidari, Reza

2016-04-01

In this study, the 11 August 2012 M w 6.4 Ahar earthquake is investigated using the ground motion simulation based on the stochastic finite-fault model. The earthquake occurred in northwestern Iran and causing extensive damage in the city of Ahar and surrounding areas. A network consisting of 58 acceleration stations recorded the earthquake within 8-217 km of the epicenter. Strong ground motion records from six significant well-recorded stations close to the epicenter have been simulated. These stations are installed in areas which experienced significant structural damage and humanity loss during the earthquake. The simulation is carried out using the dynamic corner frequency model of rupture propagation by extended fault simulation program (EXSIM). For this purpose, the propagation features of shear-wave including {Q}_s value, kappa value {k}_0 , and soil amplification coefficients at each site are required. The kappa values are obtained from the slope of smoothed amplitude of Fourier spectra of acceleration at higher frequencies. The determined kappa values for vertical and horizontal components are 0.02 and 0.05 s, respectively. Furthermore, an anelastic attenuation parameter is derived from energy decay of a seismic wave by using continuous wavelet transform (CWT) for each station. The average frequency-dependent relation estimated for the region is Q=(122± 38){f}^{(1.40± 0.16)}. Moreover, the horizontal to vertical spectral ratio H/V is applied to estimate the site effects at stations. Spectral analysis of the data indicates that the best match between the observed and simulated spectra occurs for an average stress drop of 70 bars. Finally, the simulated and observed results are compared with pseudo acceleration spectra and peak ground motions. The comparison of time series spectra shows good agreement between the observed and the simulated waveforms at frequencies of engineering interest.

A metamaterial terahertz modulator based on complementary planar double-split-ring resonator

NASA Astrophysics Data System (ADS)

Wang, Chang-hui; Kuang, Deng-feng; Chang, Sheng-jiang; Lin, Lie

2013-07-01

A metamaterial based on complementary planar double-split-ring resonator (DSRR) structure is presented and demonstrated, which can optically tune the transmission of the terahertz (THz) wave. Unlike the traditional DSRR metamaterials, the DSRR discussed in this paper consists of two split rings connected by two bridges. Numerical simulations with the finite-difference time-domain (FDTD) method reveal that the transmission spectra of the original and the complementary metamaterials are both in good agreement with Babinet's principle. Then by increasing the carrier density of the intrinsic GaAs substrate, the magnetic response of the complementary special DSRR metamaterial can be weakened or even turned off. This metamaterial structure is promised to be a narrow-band THz modulator with response time of several nanoseconds.

A procedure to select ground-motion time histories for deterministic seismic hazard analysis from the Next Generation Attenuation (NGA) database

NASA Astrophysics Data System (ADS)

Huang, Duruo; Du, Wenqi; Zhu, Hong

2017-10-01

In performance-based seismic design, ground-motion time histories are needed for analyzing dynamic responses of nonlinear structural systems. However, the number of ground-motion data at design level is often limited. In order to analyze seismic performance of structures, ground-motion time histories need to be either selected from recorded strong-motion database or numerically simulated using stochastic approaches. In this paper, a detailed procedure to select proper acceleration time histories from the Next Generation Attenuation (NGA) database for several cities in Taiwan is presented. Target response spectra are initially determined based on a local ground-motion prediction equation under representative deterministic seismic hazard analyses. Then several suites of ground motions are selected for these cities using the Design Ground Motion Library (DGML), a recently proposed interactive ground-motion selection tool. The selected time histories are representatives of the regional seismic hazard and should be beneficial to earthquake studies when comprehensive seismic hazard assessments and site investigations are unavailable. Note that this method is also applicable to site-specific motion selections with the target spectra near the ground surface considering the site effect.

SPECT3D - A multi-dimensional collisional-radiative code for generating diagnostic signatures based on hydrodynamics and PIC simulation output

NASA Astrophysics Data System (ADS)

MacFarlane, J. J.; Golovkin, I. E.; Wang, P.; Woodruff, P. R.; Pereyra, N. A.

2007-05-01

SPECT3D is a multi-dimensional collisional-radiative code used to post-process the output from radiation-hydrodynamics (RH) and particle-in-cell (PIC) codes to generate diagnostic signatures (e.g. images, spectra) that can be compared directly with experimental measurements. This ability to post-process simulation code output plays a pivotal role in assessing the reliability of RH and PIC simulation codes and their physics models. SPECT3D has the capability to operate on plasmas in 1D, 2D, and 3D geometries. It computes a variety of diagnostic signatures that can be compared with experimental measurements, including: time-resolved and time-integrated spectra, space-resolved spectra and streaked spectra; filtered and monochromatic images; and X-ray diode signals. Simulated images and spectra can include the effects of backlighters, as well as the effects of instrumental broadening and time-gating. SPECT3D also includes a drilldown capability that shows where frequency-dependent radiation is emitted and absorbed as it propagates through the plasma towards the detector, thereby providing insights on where the radiation seen by a detector originates within the plasma. SPECT3D has the capability to model a variety of complex atomic and radiative processes that affect the radiation seen by imaging and spectral detectors in high energy density physics (HEDP) experiments. LTE (local thermodynamic equilibrium) or non-LTE atomic level populations can be computed for plasmas. Photoabsorption rates can be computed using either escape probability models or, for selected 1D and 2D geometries, multi-angle radiative transfer models. The effects of non-thermal (i.e. non-Maxwellian) electron distributions can also be included. To study the influence of energetic particles on spectra and images recorded in intense short-pulse laser experiments, the effects of both relativistic electrons and energetic proton beams can be simulated. SPECT3D is a user-friendly software package that runs on Windows, Linux, and Mac platforms. A parallel version of SPECT3D is supported for Linux clusters for large-scale calculations. We will discuss the major features of SPECT3D, and present example results from simulations and comparisons with experimental data.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

PubMed

Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

2015-04-03

We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

Highly Accurate Quantitative Analysis Of Enantiomeric Mixtures from Spatially Frequency Encoded 1H NMR Spectra.

PubMed

Plainchont, Bertrand; Pitoux, Daisy; Cyrille, Mathieu; Giraud, Nicolas

2018-02-06

We propose an original concept to measure accurately enantiomeric excesses on proton NMR spectra, which combines high-resolution techniques based on a spatial encoding of the sample, with the use of optically active weakly orienting solvents. We show that it is possible to simulate accurately dipolar edited spectra of enantiomers dissolved in a chiral liquid crystalline phase, and to use these simulations to calibrate integrations that can be measured on experimental data, in order to perform a quantitative chiral analysis. This approach is demonstrated on a chemical intermediate for which optical purity is an essential criterion. We find that there is a very good correlation between the experimental and calculated integration ratios extracted from G-SERF spectra, which paves the way to a general method of determination of enantiomeric excesses based on the observation of 1 H nuclei.

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

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Some experience with arc-heater simulation of outer planet entry radiation

NASA Technical Reports Server (NTRS)

Wells, W. L.; Snow, W. L.

1980-01-01

An electric arc heater was operated at 800 amperes and 100,000 pa (1 atm) with hydrogen, helium, and two mixtures of hydrogen and helium. A VUV-scanning monochromator was used to record the spectra from an end view while a second spectrometer was used to determine the plasma temperature using hydrogen continuum radiation at 562 nm. Except for pure helium, the plasma temperature was found to be too low to produce significant helium radiation, and the measured spectra were primarily the hydrogen spectra with the highest intensity in the pure hydrogen case. A radiation computer code was used to compute the spectra for comparison to the measurements and to extend the study to simulation of outer planet entry radiation. Conductive cooling prevented ablation of phenolic carbon material samples mounted inside the arc heater during a cursory attempt to produce radiation absorption by ablation gases.

Doppler-radar wind-speed measurements in tornadoes: A comparison of real and simulated spectra

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

Bluestein, H.B.; LaDue, J.G.; Stein, H.

1993-03-01

Bluestein and Unruh have discussed the advantages of using a portable doppler radar to map the wind field in tornadoes. during the spring of 1991 a storm-intercept team from the University of Oklahoma (OU) collected data near five supercell tornadoes in Oklahoma and Kansas. Details about the 1-W, 3-cm, 5-deg half-power beamwidth, CW/FM-CW Doppler radar we used and the methods of data collection and analysis are found in Bluestein and Unruh and Bluestein et al. Using the portable radar, we approximately doubled in only one year the number of tornado spectra that had been collected over a period of almostmore » 20 years by NSSL`s fixed-site Doppler radar. In this paper we will compare observed tornado wind spectra with simulated wind spectra (Zmic and Doviak 1975) in order to learn more about tornado structure.« less

Doppler-radar wind-speed measurements in tornadoes: A comparison of real and simulated spectra

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

Bluestein, H.B.; LaDue, J.G.; Stein, H.

1993-01-01

Bluestein and Unruh have discussed the advantages of using a portable doppler radar to map the wind field in tornadoes. during the spring of 1991 a storm-intercept team from the University of Oklahoma (OU) collected data near five supercell tornadoes in Oklahoma and Kansas. Details about the 1-W, 3-cm, 5-deg half-power beamwidth, CW/FM-CW Doppler radar we used and the methods of data collection and analysis are found in Bluestein and Unruh and Bluestein et al. Using the portable radar, we approximately doubled in only one year the number of tornado spectra that had been collected over a period of almostmore » 20 years by NSSL's fixed-site Doppler radar. In this paper we will compare observed tornado wind spectra with simulated wind spectra (Zmic and Doviak 1975) in order to learn more about tornado structure.« less

An investigation of a mathematical model for atmospheric absorption spectra

NASA Technical Reports Server (NTRS)

Niple, E. R.

1979-01-01

A computer program that calculates absorption spectra for slant paths through the atmosphere is described. The program uses an efficient convolution technique (Romberg integration) to simulate instrument resolution effects. A brief information analysis is performed on a set of calculated spectra to illustrate how such techniques may be used to explore the quality of the information in a spectrum.

Incorporation of Dynamic SSI Effects in the Design Response Spectra

NASA Astrophysics Data System (ADS)

Manjula, N. K.; Pillai, T. M. Madhavan; Nagarajan, Praveen; Reshma, K. K.

2018-05-01

Many studies in the past on dynamic soil-structure interactions have revealed the detrimental and advantageous effects of soil flexibility. Based on such studies, the design response spectra of international seismic codes are being improved worldwide. The improvements required for the short period range of the design response spectra in the Indian seismic code (IS 1893:2002) are presented in this paper. As the recent code revisions has not incorporated the short period amplifications, proposals given in this paper are equally applicable for the latest code also (IS 1893:2016). Analyses of single degree of freedom systems are performed to predict the required improvements. The proposed modifications to the constant acceleration portion of the spectra are evaluated with respect to the current design spectra in Eurocode 8.

F-16XL Hybrid Reynolds-Averaged Navier-Stokes/Large Eddy Simulation on Unstructured Grids

NASA Technical Reports Server (NTRS)

Park, Michael A.; Abdol-Hamid, Khaled S.; Elmiligui, Alaa

2015-01-01

This study continues the Cranked Arrow Wing Aerodynamics Program, International (CAWAPI) investigation with the FUN3D and USM3D flow solvers. CAWAPI was established to study the F-16XL, because it provides a unique opportunity to fuse fight test, wind tunnel test, and simulation to understand the aerodynamic features of swept wings. The high-lift performance of the cranked-arrow wing planform is critical for recent and past supersonic transport design concepts. Simulations of the low speed high angle of attack Flight Condition 25 are compared: Detached Eddy Simulation (DES), Modi ed Delayed Detached Eddy Simulation (MDDES), and the Spalart-Allmaras (SA) RANS model. Iso- surfaces of Q criterion show the development of coherent primary and secondary vortices on the upper surface of the wing that spiral, burst, and commingle. SA produces higher pressure peaks nearer to the leading-edge of the wing than flight test measurements. Mean DES and MDDES pressures better predict the flight test measurements, especially on the outer wing section. Vorticies and vortex-vortex interaction impact unsteady surface pressures. USM3D showed many sharp tones in volume points spectra near the wing apex with low broadband noise and FUN3D showed more broadband noise with weaker tones. Spectra of the volume points near the outer wing leading-edge was primarily broadband for both codes. Without unsteady flight measurements, the flight pressure environment can not be used to validate the simulations containing tonal or broadband spectra. Mean forces and moment are very similar between FUN3D models and between USM3D models. Spectra of the unsteady forces and moment are broadband with a few sharp peaks for USM3D.

Supernova Light Curves and Spectra from Two Different Codes: Supernu and Phoenix

NASA Astrophysics Data System (ADS)

Van Rossum, Daniel R; Wollaeger, Ryan T

2014-08-01

The observed similarities between light curve shapes from Type Ia supernovae, and in particular the correlation of light curve shape and brightness, have been actively studied for more than two decades. In recent years, hydronamic simulations of white dwarf explosions have advanced greatly, and multiple mechanisms that could potentially produce Type Ia supernovae have been explored in detail. The question which of the proposed mechanisms is (or are) possibly realized in nature remains challenging to answer, but detailed synthetic light curves and spectra from explosion simulations are very helpful and important guidelines towards answering this question.We present results from a newly developed radiation transport code, Supernu. Supernu solves the supernova radiation transfer problem uses a novel technique based on a hybrid between Implicit Monte Carlo and Discrete Diffusion Monte Carlo. This technique enhances the efficiency with respect to traditional implicit monte carlo codes and thus lends itself perfectly for multi-dimensional simulations. We show direct comparisons of light curves and spectra from Type Ia simulations with Supernu versus the legacy Phoenix code.

Consistent Yokoya-Chen Approximation to Beamstrahlung(LCC-0010)

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

Peskin, M

2004-04-22

I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.

Measurement and simulation of passive fast-ion D-alpha emission from the DIII-D tokamak

DOE PAGES

Bolte, Nathan G.; Heidbrink, William W.; Pace, David; ...

2016-09-14

Spectra of passive fast-ion D-alpha (FIDA) light from beam ions that charge exchange with background neutrals are measured and simulated. The fast ions come from three sources: ions that pass through the diagnostic sightlines on their first full orbit, an axisymmetric confined population, and ions that are expelled into the edge region by instabilities. A passive FIDA simulation (P-FIDASIM) is developed as a forward model for the spectra of the first-orbit fast ions and consists of an experimentally-validated beam deposition model, an ion orbit-following code, a collisional-radiative model, and a synthetic spectrometer. Model validation consists of the simulation of 86more » experimental spectra that are obtained using 6 different neutral beam fast-ion sources and 13 different lines of sight. Calibrated spectra are used to estimate the neutral density throughout the cross-section of the tokamak. The resulting 2D neutral density shows the expected increase toward each X-point with average neutral densities of 8 X 10 9 cm -3 at the plasma boundary and 1 X 10 11 cm -3 near the wall. Here, fast ions that are on passing orbits are expelled by the sawtooth instability more readily than trapped ions. In a sample discharge, approximately 1% of the fast-ion population is ejected into the high neutral density region per sawtooth crash.« less

Discrimination of biological and chemical threat simulants in residue mixtures on multiple substrates.

PubMed

Gottfried, Jennifer L

2011-07-01

The potential of laser-induced breakdown spectroscopy (LIBS) to discriminate biological and chemical threat simulant residues prepared on multiple substrates and in the presence of interferents has been explored. The simulant samples tested include Bacillus atrophaeus spores, Escherichia coli, MS-2 bacteriophage, α-hemolysin from Staphylococcus aureus, 2-chloroethyl ethyl sulfide, and dimethyl methylphosphonate. The residue samples were prepared on polycarbonate, stainless steel and aluminum foil substrates by Battelle Eastern Science and Technology Center. LIBS spectra were collected by Battelle on a portable LIBS instrument developed by A3 Technologies. This paper presents the chemometric analysis of the LIBS spectra using partial least-squares discriminant analysis (PLS-DA). The performance of PLS-DA models developed based on the full LIBS spectra, and selected emission intensities and ratios have been compared. The full-spectra models generally provided better classification results based on the inclusion of substrate emission features; however, the intensity/ratio models were able to correctly identify more types of simulant residues in the presence of interferents. The fusion of the two types of PLS-DA models resulted in a significant improvement in classification performance for models built using multiple substrates. In addition to identifying the major components of residue mixtures, minor components such as growth media and solvents can be identified with an appropriately designed PLS-DA model.

VIBA-Lab 3.0: Computer program for simulation and semi-quantitative analysis of PIXE and RBS spectra and 2D elemental maps

NASA Astrophysics Data System (ADS)

Orlić, Ivica; Mekterović, Darko; Mekterović, Igor; Ivošević, Tatjana

2015-11-01

VIBA-Lab is a computer program originally developed by the author and co-workers at the National University of Singapore (NUS) as an interactive software package for simulation of Particle Induced X-ray Emission and Rutherford Backscattering Spectra. The original program is redeveloped to a VIBA-Lab 3.0 in which the user can perform semi-quantitative analysis by comparing simulated and measured spectra as well as simulate 2D elemental maps for a given 3D sample composition. The latest version has a new and more versatile user interface. It also has the latest data set of fundamental parameters such as Coster-Kronig transition rates, fluorescence yields, mass absorption coefficients and ionization cross sections for K and L lines in a wider energy range than the original program. Our short-term plan is to introduce routine for quantitative analysis for multiple PIXE and XRF excitations. VIBA-Lab is an excellent teaching tool for students and researchers in using PIXE and RBS techniques. At the same time the program helps when planning an experiment and when optimizing experimental parameters such as incident ions, their energy, detector specifications, filters, geometry, etc. By "running" a virtual experiment the user can test various scenarios until the optimal PIXE and BS spectra are obtained and in this way save a lot of expensive machine time.

Generation and analysis of clinically relevant breast imaging x-ray spectra.

PubMed

Hernandez, Andrew M; Seibert, J Anthony; Nosratieh, Anita; Boone, John M

2017-06-01

The purpose of this work was to develop and make available x-ray spectra for some of the most widely used digital mammography (DM), breast tomosynthesis (BT), and breast CT (bCT) systems in North America. The Monte Carlo code MCNP6 was used to simulate minimally filtered (only beryllium) x-ray spectra at 8 tube potentials from 20 to 49 kV for DM/BT, and 9 tube potentials from 35 to 70 kV for bCT. Vendor-specific anode compositions, effective anode angles, focal spot sizes, source-to-detector distances, and beryllium filtration were simulated. For each 0.5 keV energy bin in all simulated spectra, the fluence was interpolated using cubic splines across the range of simulated tube potentials to produce spectra in 1 kV increments from 20 to 49 kV for DM/BT and from 35 to 70 kV for bCT. The HVL of simulated spectra with conventional filtration (at 35 kV for DM/BT and 49 kV for bCT) was used to assess spectral differences resulting from variations in: (a) focal spot size (0.1 and 0.3 mm IEC), (b) solid angle at the detector (i.e., small and large FOV size), and (c) geometrical specifications for vendors that employ the same anode composition. Averaged across all DM/BT vendors, variations in focal spot and FOV size resulted in HVL differences of 2.2% and 0.9%, respectively. Comparing anode compositions separately, the HVL differences for Mo (GE, Siemens) and W (Hologic, Philips, and Siemens) spectra were 0.3% and 0.6%, respectively. Both the commercial Koning and prototype "Doheny" (UC Davis) bCT systems utilize W anodes with a 0.3 mm focal spot. Averaged across both bCT systems, variations in FOV size resulted in a 2.2% difference in HVL. In addition, the Koning spectrum was slightly harder than Doheny with a 4.2% difference in HVL. Therefore to reduce redundancy, a generic DM/BT system and a generic bCT system were used to generate the new spectra reported herein. The spectral models for application to DM/BT were dubbed the Molybdenum, Rhodium, and Tungsten Anode Spectral Models using Interpolating Cubic Splines (MASMICS M -T , RASMICS M-T , and TASMICS M-T ; subscript "M-T" indicating mammography and tomosynthesis). When compared against reference models (MASMIP M , RASMIP M , and TASMIP M ; subscript "M" indicating mammography), the new spectral models were in close agreement with mean differences of 1.3%, -1.3%, and -3.3%, respectively, across tube potential comparisons of 20, 30, and 40 kV with conventional filtration. TASMICS b CT -generated bCT spectra were also in close agreement with the reference TASMIP model with a mean difference of -0.8%, across tube potential comparisons of 35, 49, and 70 kV with 1.5 mm Al filtration. The Mo, Rh, and W anode spectra for application in DM and BT (MASMICS M-T , RASMICS M-T , and TASMICS M-T ) and the W anode spectra for bCT (TASMICS bCT ) as described in this study should be useful for individuals interested in modeling the performance of modern breast x-ray imaging systems including dual-energy mammography which extends to 49 kV. These new spectra are tabulated in spreadsheet form and are made available to any interested party. © 2017 American Association of Physicists in Medicine.

Spectral Gap Energy Transfer in Atmospheric Boundary Layer

NASA Astrophysics Data System (ADS)

Bhushan, S.; Walters, K.; Barros, A. P.; Nogueira, M.

2012-12-01

Experimental measurements of atmospheric turbulence energy spectra show E(k) ~ k-3 slopes at synoptic scales (~ 600 km - 2000 km) and k-5/3 slopes at the mesoscales (< 400 km). The -5/3 spectra is presumably related to 3D turbulence which is dominated by the classical Kolmogrov energy cascade. The -3 spectra is related to 2D turbulence, which is dominated by strong forward scatter of enstrophy and weak forward scatter of energy. In classical 2D turbulence theory, it is expected that a strong backward energy cascade would develop at the synoptic scale, and that circulation would grow infinitely. To limit this backward transfer, energy arrest at macroscales must be introduced. The most commonly used turbulence models developed to mimic the above energy transfer include the energy backscatter model for 2D turbulence in the horizontal plane via Large Eddy Simulation (LES) models, dissipative URANS models in the vertical plane, and Ekman friction for the energy arrest. One of the controversial issues surrounding the atmospheric turbulence spectra is the explanation of the generation of the 2D and 3D spectra and transition between them, for energy injection at the synoptic scales. Lilly (1989) proposed that the existence of 2D and 3D spectra can only be explained by the presence of an additional energy injection in the meso-scale region. A second issue is related to the observations of dual peak spectra with small variance in meso-scale, suggesting that the energy transfer occurs across a spectral gap (Van Der Hoven, 1957). Several studies have confirmed the spectral gap for the meso-scale circulations, and have suggested that they are enhanced by smaller scale vertical convection rather than by the synoptic scales. Further, the widely accepted energy arrest mechanism by boundary layer friction is closely related to the spectral gap transfer. This study proposes an energy transfer mechanism for atmospheric turbulence with synoptic scale injection, wherein the generation of 2D and 3D spectra is explained using spectral gap energy transfer. The existence of the spectral gap energy transfer is validated by performing LES for the interaction of large scale circulation with a wall, and studying the evolution of the energy spectra both near to and far from the wall. Simulations are also performed using the Advanced Weather and Research Forecasting (WRF-ARW) for moist zonal flow over Gaussian ridge, and the energy spectra close and away from the ground are studied. The energy spectra predicted by WRF-ARW are qualitatively compared with LES results to emphasize the limitations of the currently used turbulence parameterizations. Ongoing validation efforts include: (1) extending the interaction of large scale circulation with wall simulations to finer grids to capture a wider range of wavenumbers; and (2) a coupled 2D-3D simulation is planned to predict the entire atmospheric turbulence spectra at a very low computational expense. The overarching objective of this study to develop turbulence modeling capability based on the energy transfer mechanisms proposed in this study. Such a model will be implemented in WRF-ARW, and applied to atmospheric simulations, for example the prediction of moisture convergence patterns at the meso-scale in the southeast United States (Tao & Barros, 2008).

Broad Energy Range Neutron Spectroscopy using a Liquid Scintillator and a Proportional Counter: Application to a Neutron Spectrum Similar to that from an Improvised Nuclear Device

PubMed Central

Randers-Pehrson, Gerhard; Marino, Stephen A.; Garty, Guy; Harken, Andrew; Brenner, David J.

2015-01-01

A novel neutron irradiation facility at the Radiological Research Accelerator Facility (RARAF) has been developed to mimic the neutron radiation from an Improvised Nuclear Device (IND) at relevant distances (e.g. 1.5 km) from the epicenter. The neutron spectrum of this IND-like neutron irradiator was designed according to estimations of the Hiroshima neutron spectrum at 1.5 km. It is significantly different from a standard reactor fission spectrum, because the spectrum changes as the neutrons are transported through air, and it is dominated by neutron energies from 100 keV up to 9 MeV. To verify such wide energy range neutron spectrum, detailed here is the development of a combined spectroscopy system. Both a liquid scintillator detector and a gas proportional counter were used for the recoil spectra measurements, with the individual response functions estimated from a series of Monte Carlo simulations. These normalized individual response functions were formed into a single response matrix for the unfolding process. Several accelerator-based quasi-monoenergetic neutron source spectra were measured and unfolded to test this spectroscopy system. These reference neutrons were produced from two reactions: T(p,n)3He and D(d,n)3He, generating neutron energies in the range between 0.2 and 8 MeV. The unfolded quasi-monoenergetic neutron spectra indicated that the detection system can provide good neutron spectroscopy results in this energy range. A broad-energy neutron spectrum from the 9Be(d,n) reaction using a 5 MeV deuteron beam, measured at 60 degrees to the incident beam was measured and unfolded with the evaluated response matrix. The unfolded broad neutron spectrum is comparable with published time-of-flight results. Finally, the pair of detectors were used to measure the neutron spectrum generated at the RARAF IND-like neutron facility and a comparison is made to the neutron spectrum of Hiroshima. PMID:26273118

Broad Energy Range Neutron Spectroscopy using a Liquid Scintillator and a Proportional Counter: Application to a Neutron Spectrum Similar to that from an Improvised Nuclear Device.

PubMed

Xu, Yanping; Randers-Pehrson, Gerhard; Marino, Stephen A; Garty, Guy; Harken, Andrew; Brenner, David J

2015-09-11

A novel neutron irradiation facility at the Radiological Research Accelerator Facility (RARAF) has been developed to mimic the neutron radiation from an Improvised Nuclear Device (IND) at relevant distances (e.g. 1.5 km) from the epicenter. The neutron spectrum of this IND-like neutron irradiator was designed according to estimations of the Hiroshima neutron spectrum at 1.5 km. It is significantly different from a standard reactor fission spectrum, because the spectrum changes as the neutrons are transported through air, and it is dominated by neutron energies from 100 keV up to 9 MeV. To verify such wide energy range neutron spectrum, detailed here is the development of a combined spectroscopy system. Both a liquid scintillator detector and a gas proportional counter were used for the recoil spectra measurements, with the individual response functions estimated from a series of Monte Carlo simulations. These normalized individual response functions were formed into a single response matrix for the unfolding process. Several accelerator-based quasi-monoenergetic neutron source spectra were measured and unfolded to test this spectroscopy system. These reference neutrons were produced from two reactions: T(p,n) 3 He and D(d,n) 3 He, generating neutron energies in the range between 0.2 and 8 MeV. The unfolded quasi-monoenergetic neutron spectra indicated that the detection system can provide good neutron spectroscopy results in this energy range. A broad-energy neutron spectrum from the 9 Be(d,n) reaction using a 5 MeV deuteron beam, measured at 60 degrees to the incident beam was measured and unfolded with the evaluated response matrix. The unfolded broad neutron spectrum is comparable with published time-of-flight results. Finally, the pair of detectors were used to measure the neutron spectrum generated at the RARAF IND-like neutron facility and a comparison is made to the neutron spectrum of Hiroshima.

Nonlinear Site Response Validation Studies Using KIK-net Strong Motion Data

NASA Astrophysics Data System (ADS)

Asimaki, D.; Shi, J.

2014-12-01

Earthquake simulations are nowadays producing realistic ground motion time-series in the range of engineering design applications. Of particular significance to engineers are simulations of near-field motions and large magnitude events, for which observations are scarce. With the engineering community slowly adopting the use of simulated ground motions, site response models need to be re-evaluated in terms of their capabilities and limitations to 'translate' the simulated time-series from rock surface output to structural analyses input. In this talk, we evaluate three one-dimensional site response models: linear viscoelastic, equivalent linear and nonlinear. We evaluate the performance of the models by comparing predictions to observations at 30 downhole stations of the Japanese network KIK-Net that have recorded several strong events, including the 2011 Tohoku earthquake. Velocity profiles are used as the only input to all models, while additional parameters such as quality factor, density and nonlinear dynamic soil properties are estimated from empirical correlations. We quantify the differences of ground surface predictions and observations in terms of both seismological and engineering intensity measures, including bias ratios of peak ground response and visual comparisons of elastic spectra, and inelastic to elastic deformation ratio for multiple ductility ratios. We observe that PGV/Vs,30 — as measure of strain— is a better predictor of site nonlinearity than PGA, and that incremental nonlinear analyses are necessary to produce reliable estimates of high-frequency ground motion components at soft sites. We finally discuss the implications of our findings on the parameterization of nonlinear amplification factors in GMPEs, and on the extensive use of equivalent linear analyses in probabilistic seismic hazard procedures.

Development of a rapid method for the automatic classification of biological agents' fluorescence spectral signatures

NASA Astrophysics Data System (ADS)

Carestia, Mariachiara; Pizzoferrato, Roberto; Gelfusa, Michela; Cenciarelli, Orlando; Ludovici, Gian Marco; Gabriele, Jessica; Malizia, Andrea; Murari, Andrea; Vega, Jesus; Gaudio, Pasquale

2015-11-01

Biosecurity and biosafety are key concerns of modern society. Although nanomaterials are improving the capacities of point detectors, standoff detection still appears to be an open issue. Laser-induced fluorescence of biological agents (BAs) has proved to be one of the most promising optical techniques to achieve early standoff detection, but its strengths and weaknesses are still to be fully investigated. In particular, different BAs tend to have similar fluorescence spectra due to the ubiquity of biological endogenous fluorophores producing a signal in the UV range, making data analysis extremely challenging. The Universal Multi Event Locator (UMEL), a general method based on support vector regression, is commonly used to identify characteristic structures in arrays of data. In the first part of this work, we investigate fluorescence emission spectra of different simulants of BAs and apply UMEL for their automatic classification. In the second part of this work, we elaborate a strategy for the application of UMEL to the discrimination of different BAs' simulants spectra. Through this strategy, it has been possible to discriminate between these BAs' simulants despite the high similarity of their fluorescence spectra. These preliminary results support the use of SVR methods to classify BAs' spectral signatures.

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.

Optical properties of metal nanoparticles embedded in amorphous silicon analysed using discrete dipole approximation

NASA Astrophysics Data System (ADS)

Fantoni, Alessandro; Fernandes, Miguel; Vygranenko, Yuri; Vieira, Manuela; Oliveira-Silva, Rui P.; Prazeres, D. M. F.; Ribeiro, Ana P. C.; Alegria, Elisabete C. B. A.

2018-02-01

Localized surface plasmons (LSP) can be excited in metal nanoparticles (NP) by UV, visible or NIR light and are described as coherent oscillation of conduction electrons. Taking advantage of the tunable optical properties of NPs, we propose the realization of a plasmonic structure, based on the LSP interaction of NP with an embedding matrix of amorphous silicon. This study is directed to define the characteristics of NP and substrate necessary to the development of a LSP proteomics sensor that, once provided immobilized antibodies on its surface, will screen the concentration of selected antigens through the determination of LSPR spectra and peaks of light absorption. Metals of interest for NP composition are: Aluminium and Gold. Recent advances in nanoparticle production techniques allow almost full control over shapes and size, permitting full control over their optical and plasmonic properties and, above all, over their responsive spectra. Analytical solution is only possible for simple NP geometries, therefore our analysis, is realized recurring to computer simulation using the Discrete Dipole Approximation method (DDA). In this work we use the free software DDSCAT to study the optical properties of metal nanoparticles embedded in an amorphous silicon matrix, as a function of size, shape, aspect-ratio and metal type. Experimental measurements realized with arrays of metal nanoparticles are compared with the simulations.

Seismic Wavefield Imaging of Long-Period Ground Motion in the Tokyo Metropolitan Area, Japan

NASA Astrophysics Data System (ADS)

Nagao, H.; Kano, M.; Nagata, K.; Ito, S. I.; Sakai, S.; Nakagawa, S.; Hori, M.; Hirata, N.

2017-12-01

Long-period ground motions due to large earthquakes can cause devastating disasters, especially in urbanized areas located on sedimentary basins. To assess and mitigate such damage, it is essential to rapidly evaluate seismic hazards for infrastructures, which can be simulated by seismic response analyses that use waveforms at the base of each infrastructure as an input ground motion. The present study reconstructs the seismic wavefield in the Tokyo metropolitan area located on the Kanto sedimentary basin, Japan, from seismograms of the Metropolitan Seismic Observation network (MeSO-net). The obtained wavefield fully explains the observed waveforms in the frequency band of 0.10-0.20 Hz. This is attributed to the seismic wavefield imaging technique proposed by Kano et al. (2017), which implements the replica exchange Monte Carlo method to simultaneously estimate model parameters related to the subsurface structure and source information. Further investigation shows that the reconstructed seismic wavefield lower than 0.30 Hz is of high quality in terms of variance reduction (VR), which quantifies a misfit in waveforms but that the VR rapidly worsens in higher frequencies. Meanwhile, the velocity response spectra show good agreement with observations up to 0.90 Hz in terms of the combined goodness of fit (CGOF), which is a measure of misfit in the velocity response spectra. Inputting the reconstructed wavefield into seismic response analyses, we can rapidly assess the overall damage to infrastructures immediately after a large earthquake.

The power spectrum of solar convection flows from high-resolution observations and 3D simulations

NASA Astrophysics Data System (ADS)

Yelles Chaouche, L.; Moreno-Insertis, F.; Bonet, J. A.

2014-03-01

Context. Understanding solar surface magnetoconvection requires the study of the Fourier spectra of the velocity fields. Nowadays, observations are available that resolve very small spatial scales, well into the subgranular range, almost reaching the scales routinely resolved in numerical magnetoconvection simulations. Comparison of numerical and observational data at present can provide an assessment of the validity of the observational proxies. Aims: Our aims are: (1) to obtain Fourier spectra for the photospheric velocity fields using the spectropolarimetric observations with the highest spatial resolution so far (~120 km), thus reaching for the first time spatial scales well into the subgranular range; (2) to calculate corresponding Fourier spectra from realistic 3D numerical simulations of magnetoconvection and carry out a proper comparison with their observational counterparts considering the residual instrumental degradation in the observational data; and (3) to test the observational proxies on the basis of the numerical data alone, by comparing the actual velocity field in the simulations with synthetic observations obtained from the numerical boxes. Methods: (a) For the observations, data from the SUNRISE/IMaX spectropolarimeter are used. (b) For the simulations, we use four series of runs obtained with the STAGGER code for different average signed vertical magnetic field values (0, 50, 100, and 200 G). Spectral line profiles are synthesized from the numerical boxes for the same line observed by IMaX (Fe I 5250.2 Å) and degraded to match the performance of the IMaX instrument. Proxies for the velocity field are obtained via Dopplergrams (vertical component) and local correlation tracking (LCT, for the horizontal component). Fourier power spectra are calculated and a comparison between the synthetic and observational data sets carried out. (c) For the internal comparison of the numerical data, velocity values on constant optical depth surfaces are used instead of on horizontal planes. Results: A very good match between observational and simulated Fourier power spectra is obtained for the vertical velocity data for scales between 200 km and 6 Mm. Instead, a clear vertical shift is obtained when the synthetic observations are not degraded to emulate the degradation in the IMaX data. The match for the horizontal velocity data is much less impressive because of the inaccuracies of the LCT procedure. Concerning the internal comparison of the direct velocity values of the numerical boxes with those from the synthetic observations, a high correlation (0.96) is obtained for the vertical component when using the velocity values on the log τ500 = -1 surface in the box. The corresponding Fourier spectra are near each other. A lower maximum correlation (0.5) is reached (at log τ500 = 0) for the horizontal velocities as a result of the coarseness of the LCT procedure. Correspondingly, the Fourier spectra for the LCT-determined velocities is well below that from the actual velocity components. Conclusions: As measured by the Fourier spectra, realistic numerical simulations of surface magnetoconvection provide a very good match to the observational proxies for the photospheric velocity fields at least on scales from several Mm down to around 200 km. Taking into account the spatial and spectral instrumental blurring is essential for the comparison between simulations and observations. Dopplergrams are an excellent proxy for the vertical velocities on constant-τ isosurfaces, while LCT is a much less reliable method of determining the horizontal velocities.

Seismic site characterization of an urban dedimentary basin, Livermore Valley, California: Site tesponse, basin-edge-induced surface waves, and 3D simulations

USGS Publications Warehouse

Hartzell, Stephen; Leeds, Alena L.; Ramirez-Guzman, Leonardo; Allen, James P.; Schmitt, Robert G.

2016-01-01

Thirty‐two accelerometers were deployed in the Livermore Valley, California, for approximately one year to study sedimentary basin effects. Many local and near‐regional earthquakes were recorded, including the 24 August 2014 Mw 6.0 Napa, California, earthquake. The resulting ground‐motion data set is used to quantify the seismic response of the Livermore basin, a major structural depression in the California Coast Range Province bounded by active faults. Site response is calculated by two methods: the reference‐site spectral ratio method and a source‐site spectral inversion method. Longer‐period (≥1  s) amplification factors follow the same general pattern as Bouguer gravity anomaly contours. Site response spectra are inverted for shallow shear‐wave velocity profiles, which are consistent with independent information. Frequency–wavenumber analysis is used to analyze plane‐wave propagation across the Livermore Valley and to identify basin‐edge‐induced surface waves with back azimuths different from the source back azimuth. Finite‐element simulations in a 3D velocity model of the region illustrate the generation of basin‐edge‐induced surface waves and point out strips of elevated ground velocities along the margins of the basin.

Shear and Turbulence Estimates for Calculation of Wind Turbine Loads and Responses Under Hurricane Strength Winds

NASA Astrophysics Data System (ADS)

Kosovic, B.; Bryan, G. H.; Haupt, S. E.

2012-12-01

Schwartz et al. (2010) recently reported that the total gross energy-generating offshore wind resource in the United States in waters less than 30m deep is approximately 1000 GW. Estimated offshore generating capacity is thus equivalent to the current generating capacity in the United States. Offshore wind power can therefore play important role in electricity production in the United States. However, most of this resource is located along the East Coast of the United States and in the Gulf of Mexico, areas frequently affected by tropical cyclones including hurricanes. Hurricane strength winds, associated shear and turbulence can affect performance and structural integrity of wind turbines. In a recent study Rose et al. (2012) attempted to estimate the risk to offshore wind turbines from hurricane strength winds over a lifetime of a wind farm (i.e. 20 years). According to Rose et al. turbine tower buckling has been observed in typhoons. They concluded that there is "substantial risk that Category 3 and higher hurricanes can destroy half or more of the turbines at some locations." More robust designs including appropriate controls can mitigate the risk of wind turbine damage. To develop such designs good estimates of turbine loads under hurricane strength winds are essential. We use output from a large-eddy simulation of a hurricane to estimate shear and turbulence intensity over first couple of hundred meters above sea surface. We compute power spectra of three velocity components at several distances from the eye of the hurricane. Based on these spectra analytical spectral forms are developed and included in TurbSim, a stochastic inflow turbulence code developed by the National Renewable Energy Laboratory (NREL, http://wind.nrel.gov/designcodes/preprocessors/turbsim/). TurbSim provides a numerical simulation including bursts of coherent turbulence associated with organized turbulent structures. It can generate realistic flow conditions that an operating turbine would encounter under hurricane strength winds. These flow fields can be used to estimate wind turbine loads and responses with AeroDyn (http://wind.nrel.gov/designcodes/simulators/aerodyn/) and FAST (http://wind.nrel.gov/designcodes/simulators/fast/) codes also developed by NREL.

Characteristics of Bremsstrahlung emissions of (177)Lu, (188)Re, and (90)Y for SPECT/CT quantification in radionuclide therapy.

PubMed

Uribe, Carlos F; Esquinas, Pedro L; Gonzalez, Marjorie; Celler, Anna

2016-05-01

Beta particles emitted by radioisotopes used in targeted radionuclide therapies (TRT) create Bremsstrahlung (BRS) which may affect SPECT quantification when imaging these isotopes. The purpose of the current study was to investigate the characteristics of Bremsstrahlung produced in tissue by three β-emitting radioisotopes used in TRT. Monte Carlo simulations of (177)Lu, (188)Re, and (90)Y sources placed in water filled cylinders were performed. BRS yields, mean energies and energy spectra for (a) all photons generated in the decays, (b) photons that were not absorbed and leave the cylinder, and (c) photons detected by the camera were analyzed. Next, the results of simulations were compared with those from experiments performed on a clinical SPECT camera using same acquisition conditions and phantom configurations as in simulations. Simulations reproduced relatively well the shapes of the measured spectra, except for (90)Y which showed an overestimation in the low energy range. Detailed analysis of the results allowed us to suggest best collimators and imaging conditions for each of the investigated isotopes. Finally, our simulations confirmed that the BRS contribution to the energy spectra in quantitative imaging of (177)Lu and (188)Re could be ignored. For (177)Lu and (188)Re, BRS contributes only marginally to the total spectra recorded by the camera. Our analysis shows that MELP and HE collimators are the best for imaging these two isotopes. For (90)Y, HE collimator should be used. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

NASA Astrophysics Data System (ADS)

Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

2016-03-01

The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

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

Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de

2016-03-21

The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). Formore » the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.« less

Au@Ag core/shell cuboids and dumbbells: Optical properties and SERS response

NASA Astrophysics Data System (ADS)

Khlebtsov, Boris N.; Liu, Zhonghui; Ye, Jian; Khlebtsov, Nikolai G.

2015-12-01

Recent studies have conclusively shown that the plasmonic properties of Au nanorods can be finely controlled by Ag coating. Here, we investigate the effect of asymmetric silver overgrowth of Au nanorods on their extinction and surface-enhanced Raman scattering (SERS) properties for colloids and self-assembled monolayers. Au@Ag core/shell cuboids and dumbbells were fabricated through a seed-mediated anisotropic growth process, in which AgCl was reduced by use of Au nanorods with narrow size and shape distribution as seeds. Upon tailoring the reaction rate, monodisperse cuboids and dumbbells were synthesized and further transformed into water-soluble powders of PEGylated nanoparticles. The extinction spectra of AuNRs were in excellent agreement with T-matrix simulations based on size and shape distributions of randomly oriented particles. The multimodal plasmonic properties of the Au@Ag cuboids and dumbbells were investigated by comparing the experimental extinction spectra with finite-difference time-domain (FDTD) simulations. The SERS efficiencies of the Au@Ag cuboids and dumbbells were compared in two options: (1) individual SERS enhancers in colloids and (2) self-assembled monolayers formed on a silicon wafer by drop casting of nanopowder solutions mixed with a drop of Raman reporters. By using 1,4-aminothiophenol Raman reporter molecules, the analytical SERS enhancement factor (AEF) of the colloidal dumbbells was determined to be 5.1×106, which is an order of magnitude higher than the AEF=4.0×105 for the cuboids. This difference can be explained by better fitting of the dumbbell plasmon resonance to the excitation laser wavelength. In contrast to the colloidal measurements, the AEF=5×107 of self-assembled cuboid monolayers was almost twofold higher than that for dumbbell monolayers, as determined with rhodamine 6G Raman reporters. According to TEM data and electromagnetic simulations, the better SERS response of the self-assembled cuboids is due to uniform packing and more efficient generation of electromagnetic hot spots, as compared to the dumbbell monolayers.

New approach to description of (d,xn) spectra at energies below 50 MeV in Monte Carlo simulation by intra-nuclear cascade code with Distorted Wave Born Approximation

NASA Astrophysics Data System (ADS)

Hashimoto, S.; Iwamoto, Y.; Sato, T.; Niita, K.; Boudard, A.; Cugnon, J.; David, J.-C.; Leray, S.; Mancusi, D.

2014-08-01

A new approach to describing neutron spectra of deuteron-induced reactions in the Monte Carlo simulation for particle transport has been developed by combining the Intra-Nuclear Cascade of Liège (INCL) and the Distorted Wave Born Approximation (DWBA) calculation. We incorporated this combined method into the Particle and Heavy Ion Transport code System (PHITS) and applied it to estimate (d,xn) spectra on natLi, 9Be, and natC targets at incident energies ranging from 10 to 40 MeV. Double differential cross sections obtained by INCL and DWBA successfully reproduced broad peaks and discrete peaks, respectively, at the same energies as those observed in experimental data. Furthermore, an excellent agreement was observed between experimental data and PHITS-derived results using the combined method in thick target neutron yields over a wide range of neutron emission angles in the reactions. We also applied the new method to estimate (d,xp) spectra in the reactions, and discussed the validity for the proton emission spectra.

Numerical models for the diffuse ionized gas in galaxies. I. Synthetic spectra of thermally excited gas with turbulent magnetic reconnection as energy source

NASA Astrophysics Data System (ADS)

Hoffmann, T. L.; Lieb, S.; Pauldrach, A. W. A.; Lesch, H.; Hultzsch, P. J. N.; Birk, G. T.

2012-08-01

Aims: The aim of this work is to verify whether turbulent magnetic reconnection can provide the additional energy input required to explain the up to now only poorly understood ionization mechanism of the diffuse ionized gas (DIG) in galaxies and its observed emission line spectra. Methods: We use a detailed non-LTE radiative transfer code that does not make use of the usual restrictive gaseous nebula approximations to compute synthetic spectra for gas at low densities. Excitation of the gas is via an additional heating term in the energy balance as well as by photoionization. Numerical values for this heating term are derived from three-dimensional resistive magnetohydrodynamic two-fluid plasma-neutral-gas simulations to compute energy dissipation rates for the DIG under typical conditions. Results: Our simulations show that magnetic reconnection can liberate enough energy to by itself fully or partially ionize the gas. However, synthetic spectra from purely thermally excited gas are incompatible with the observed spectra; a photoionization source must additionally be present to establish the correct (observed) ionization balance in the gas.

TU-H-CAMPUS-IeP1-01: Bias and Computational Efficiency of Variance Reduction Methods for the Monte Carlo Simulation of Imaging Detectors

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

Sharma, D; Badano, A; Sempau, J

Purpose: Variance reduction techniques (VRTs) are employed in Monte Carlo simulations to obtain estimates with reduced statistical uncertainty for a given simulation time. In this work, we study the bias and efficiency of a VRT for estimating the response of imaging detectors. Methods: We implemented Directed Sampling (DS), preferentially directing a fraction of emitted optical photons directly towards the detector by altering the isotropic model. The weight of each optical photon is appropriately modified to maintain simulation estimates unbiased. We use a Monte Carlo tool called fastDETECT2 (part of the hybridMANTIS open-source package) for optical transport, modified for VRT. Themore » weight of each photon is calculated as the ratio of original probability (no VRT) and the new probability for a particular direction. For our analysis of bias and efficiency, we use pulse height spectra, point response functions, and Swank factors. We obtain results for a variety of cases including analog (no VRT, isotropic distribution), and DS with 0.2 and 0.8 optical photons directed towards the sensor plane. We used 10,000, 25-keV primaries. Results: The Swank factor for all cases in our simplified model converged fast (within the first 100 primaries) to a stable value of 0.9. The root mean square error per pixel for DS VRT for the point response function between analog and VRT cases was approximately 5e-4. Conclusion: Our preliminary results suggest that DS VRT does not affect the estimate of the mean for the Swank factor. Our findings indicate that it may be possible to design VRTs for imaging detector simulations to increase computational efficiency without introducing bias.« less

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).

An intercomparison of methods for solving the stochastic collection equation with a focus on cloud radar Doppler spectra in drizzling stratocumulus

NASA Astrophysics Data System (ADS)

Lee, H.; Fridlind, A. M.; Ackerman, A. S.; Kollias, P.

2017-12-01

Cloud radar Doppler spectra provide rich information for evaluating the fidelity of particle size distributions from cloud models. The intrinsic simplifications of bulk microphysics schemes generally preclude the generation of plausible Doppler spectra, unlike bin microphysics schemes, which develop particle size distributions more organically at substantial computational expense. However, bin microphysics schemes face the difficulty of numerical diffusion leading to overly rapid large drop formation, particularly while solving the stochastic collection equation (SCE). Because such numerical diffusion can cause an even greater overestimation of radar reflectivity, an accurate method for solving the SCE is essential for bin microphysics schemes to accurately simulate Doppler spectra. While several methods have been proposed to solve the SCE, here we examine those of Berry and Reinhardt (1974, BR74), Jacobson et al. (1994, J94), and Bott (2000, B00). Using a simple box model to simulate drop size distribution evolution during precipitation formation with a realistic kernel, it is shown that each method yields a converged solution as the resolution of the drop size grid increases. However, the BR74 and B00 methods yield nearly identical size distributions in time, whereas the J94 method produces consistently larger drops throughout the simulation. In contrast to an earlier study, the performance of the B00 method is found to be satisfactory; it converges at relatively low resolution and long time steps, and its computational efficiency is the best among the three methods considered here. Finally, a series of idealized stratocumulus large-eddy simulations are performed using the J94 and B00 methods. The reflectivity size distributions and Doppler spectra obtained from the different SCE solution methods are presented and compared with observations.

Measurements of spectral parameters of water-vapour transitions near 1388 and 1345 nm for accurate simulation of high-pressure absorption spectra

NASA Astrophysics Data System (ADS)

Liu, Xiang; Jeffries, Jay B.; Hanson, Ronald K.

2007-05-01

Quantitative near-infrared absorption spectroscopy of water-vapour overtone and combination bands at high pressures is complicated by pressure broadening and shifting of individual lines and the blending of neighbouring transitions. An experimental and computational methodology is developed to determine accurate high-pressure absorption spectra. This case study investigates two water-vapour transitions, one near 1388 nm (7203.9 cm-1) and the other near 1345 nm (7435.6 cm-1), for potential two-line absorption measurements of temperature in the range of 400-1050 K with a pressure varying from 5-25 atm. The required quantitative spectroscopy data (line strength, collisional broadening, and pressure-induced frequency shift) of the target transitions and their neighbours (a total of four H2O vapour transitions near 1388 nm and six transitions near 1345 nm) are measured in neat H2O vapour, H2O-air and H2O-CO2 mixtures as a function of temperature (296-1000 K) at low pressures (<800 Torr). Precise values of the line strength S(T), pressure-broadening coefficients γair(T) and \\gamma _{CO_2 } (T), and pressure-shift coefficients δair(T) and \\delta _{CO_2 } (T) for the ten transitions were inferred from the measured spectra and compared with data from HITRAN 2004. A hybrid spectroscopic database was constructed by modifying HITRAN 2004 to incorporate these values for simulation of water-vapour-absorption spectra at high pressures. Simulations using this hybrid database are in good agreement with high pressure experiments and demonstrate that data collected at modest pressures can be used to simulate high-pressure absorption spectra.

Multifractal spectra in shear flows

NASA Technical Reports Server (NTRS)

Keefe, L. R.; Deane, Anil E.

1989-01-01

Numerical simulations of three-dimensional homogeneous shear flow and fully developed channel flow, are used to calculate the associated multifractal spectra of the energy dissipation field. Only weak parameterization of the results with the nondimensional shear is found, and this only if the flow has reached its asymptotic development state. Multifractal spectra of these flows coincide with those from experiments only at the range alpha less than 1.

Towards integrated modelling: full image simulations for WEAVE

NASA Astrophysics Data System (ADS)

Dalton, Gavin; Ham, Sun Jeong; Trager, Scott; Abrams, Don Carlos; Bonifacio, Piercarlo; Aguerri, J. A. L.; Middleton, Kevin; Benn, Chris; Rogers, Kevin; Stuik, Remko; Carrasco, Esperanza; Vallenari, Antonella; Jin, Shoko; Lewis, Jim

2016-08-01

We present an integrated end-end simulation of the spectral images that will be obtained by the weave spectrograph, which aims to include full modelling of all effects from the top of the atmosphere to the detector. These data are based in input spectra from a combination of library spectra and synthetic models, and will be used to provide inputs for an endend test of the full weave data pipeline and archive systems, prior to 1st light of the instrument.

Multifractal spectra in homogeneous shear flow

NASA Technical Reports Server (NTRS)

Deane, A. E.; Keefe, L. R.

1988-01-01

Employing numerical simulations of 3-D homogeneous shear flow, the associated multifractal spectra of the energy dissipation, scalar dissipation and vorticity fields were calculated. The results for (128) cubed simulations of this flow, and those obtained in recent experiments that analyzed 1- and 2-D intersections of atmospheric and laboratory flows, are in some agreement. A two-scale Cantor set model of the energy cascade process which describes the experimental results from 1-D intersections quite well, describes the 3-D results only marginally.

ANTICOOL: Simulating positron cooling and annihilation in atomic gases

NASA Astrophysics Data System (ADS)

Green, D. G.

2018-03-01

The Fortran program ANTICOOL, developed to simulate positron cooling and annihilation in atomic gases for positron energies below the positronium-formation threshold, is presented. Given positron-atom elastic scattering phase shifts, normalised annihilation rates Zeff, and γ spectra as a function of momentum k, ANTICOOL enables the calculation of the positron momentum distribution f(k , t) as a function of time t, the time-varying normalised annihilation rate Z¯eff(t) , the lifetime spectrum and time-varying annihilation γ spectra. The capability and functionality of the program is demonstrated via a tutorial-style example for positron cooling and annihilation in room temperature helium gas, using accurate scattering and annihilation cross sections and γ spectra calculated using many-body theory as input.

A mathematical model of the structure and evolution of small-scale discrete auroral arcs

NASA Technical Reports Server (NTRS)

Seyler, Charles E.

1990-01-01

A three-dimensional fluid model for the structure and evolution of small-scale discrete auroral arcs originating from Alfven waves is developed and used to study the nonlinear macroscopic plasma dynamics of these auroral arcs. The results of simulations show that stationary auroral arcs can be unstable to a collisionless tearing mode which may be responsible for the observed transverse structuring in the form of folds and curls. At late times, the plasma becomes turbulent having transverse electric field power spectra that tend toward a universal k exp -5/3 spectral form.

Stochastic strong ground motion simulations for the intermediate-depth earthquakes of the south Aegean subduction zone

NASA Astrophysics Data System (ADS)

Kkallas, Harris; Papazachos, Konstantinos; Boore, David; Margaris, Vasilis

2015-04-01

We have employed the stochastic finite-fault modelling approach of Motazedian and Atkinson (2005), as described by Boore (2009), for the simulation of Fourier spectra of the Intermediate-depth earthquakes of the south Aegean subduction zone. The stochastic finite-fault method is a practical tool for simulating ground motions of future earthquakes which requires region-specific source, path and site characterizations as input model parameters. For this reason we have used data from both acceleration-sensor and broadband velocity-sensor instruments from intermediate-depth earthquakes with magnitude of M 4.5-6.7 that occurred in the south Aegean subduction zone. Source mechanisms for intermediate-depth events of north Aegean subduction zone are either collected from published information or are constrained using the main faulting types from Kkallas et al. (2013). The attenuation parameters for simulations were adopted from Skarladoudis et al. (2013) and are based on regression analysis of a response spectra database. The site amplification functions for each soil class were adopted from Klimis et al., (1999), while the kappa values were constrained from the analysis of the EGELADOS network data from Ventouzi et al., (2013). The investigation of stress-drop values was based on simulations performed with the EXSIM code for several ranges of stress drop values and by comparing the results with the available Fourier spectra of intermediate-depth earthquakes. Significant differences regarding the strong-motion duration, which is determined from Husid plots (Husid, 1969), have been identified between the for-arc and along-arc stations due to the effect of the low-velocity/low-Q mantle wedge on the seismic wave propagation. In order to estimate appropriate values for the duration of P-waves, we have automatically picked P-S durations on the available seismograms. For the S-wave durations we have used the part of the seismograms starting from the S-arrivals and ending at the 95%-energy limit of the Husid plots. After appropriate calibration of all parameters involved in the simulations we generated separate stochastic waveforms for both P- and S-waves, and produce the final synthetics by appropriate merging of the two stochastic waveforms. This work has been partly supported by the 3D-SEGMENTS project #1337 funded by EC European Social Fund and the Operational Programme "Education and Lifelong Learning" of the ARISTEIA-I call of the Greek Secretariat of Research and Technology.

Microearthquake spectra from the Anza, California, seismic network: site response and source scaling

USGS Publications Warehouse

Frankel, Arthur D.; Wennerberg, Leif

1989-01-01

We analyzed spectra of local microearthquakes recorded by the Anza, California, seismic network to isolate the effects of site response and to investigate the scaling of source parameters for small earthquakes. Spectra of microearthquakes (M < 2; Mo< 1019 dyne-cm) at Anza have shapes characteristic of the receiver sites and are generally independent of the source region. Thus, the site response is a major conditioner of the observed spectral shape. To remove the effects of site response from the spectra of a M ∼ 3 event and isolate its source spectrum, we divided by the spectra of an adjacent aftershock used as an empirical Green's function event. The spectral ratios indicate that the apparent corner frequencies of small earthquakes (Mo < 1019dyne-cm) observed at even the high-fmax stations on hard rock are much lower than the source corner frequencies. The spectral ratios are consistent with stress drop remaining constant with decreasing seismic moment, for events with moments as small as 1018 dyne-cm. The spectral ratios display remarkable agreement between sites which showed vast differences in their original spectra, indicating that the spectral division effectively removed the site response. The source spectrum of the M ∼ 3 event has a high-frequency spectral fall-off of about ω−2. An apparent dependence of high-frequency fall-off with seismic moment in the original spectra can also be explained by the effects of site response. The difference between the P- and S-wave corner frequencies and high-frequency roll-offs in the observed spectra for these events is the result of the site response and is not a source property. The shapes of the spectra of microearthquakes at Anza can largely be explained by attenuation at shallow depth with a frequency-independent Q. For some sites, near-surface resonances are also apparent in the spectra of microearthquakes. It is indicated by t* values determined for each site that Qp ∼ Qsfor the shallow low-Q layer. Further evidence of low near-surface Q is observed in the anomalous spectra of an unusually shallow earthquake (source depth ∼ 1 km) in the network. The spectra from this shallow event are depleted in high-frequency energy at most stations, relative to those of deeper events. This observation can be explained by a low-Q surficial zone. For stations of the network situated on alluvium, this low-Q layer has a maximum thickness of about 3 km and maximum P- and S-wave Q values of 30 to 50.

On validating remote sensing simulations using coincident real data

NASA Astrophysics Data System (ADS)

Wang, Mingming; Yao, Wei; Brown, Scott; Goodenough, Adam; van Aardt, Jan

2016-05-01

The remote sensing community often requires data simulation, either via spectral/spatial downsampling or through virtual, physics-based models, to assess systems and algorithms. The Digital Imaging and Remote Sensing Image Generation (DIRSIG) model is one such first-principles, physics-based model for simulating imagery for a range of modalities. Complex simulation of vegetation environments subsequently has become possible, as scene rendering technology and software advanced. This in turn has created questions related to the validity of such complex models, with potential multiple scattering, bidirectional distribution function (BRDF), etc. phenomena that could impact results in the case of complex vegetation scenes. We selected three sites, located in the Pacific Southwest domain (Fresno, CA) of the National Ecological Observatory Network (NEON). These sites represent oak savanna, hardwood forests, and conifer-manzanita-mixed forests. We constructed corresponding virtual scenes, using airborne LiDAR and imaging spectroscopy data from NEON, ground-based LiDAR data, and field-collected spectra to characterize the scenes. Imaging spectroscopy data for these virtual sites then were generated using the DIRSIG simulation environment. This simulated imagery was compared to real AVIRIS imagery (15m spatial resolution; 12 pixels/scene) and NEON Airborne Observation Platform (AOP) data (1m spatial resolution; 180 pixels/scene). These tests were performed using a distribution-comparison approach for select spectral statistics, e.g., established the spectra's shape, for each simulated versus real distribution pair. The initial comparison results of the spectral distributions indicated that the shapes of spectra between the virtual and real sites were closely matched.

Simulations of a Thin Sampling Calorimeter with GEANT/FLUKA

NASA Technical Reports Server (NTRS)

Lee, Jeongin; Watts, John; Howell, Leonard; Rose, M. Franklin (Technical Monitor)

2000-01-01

The Advanced Cosmic-ray Composition Experiment for the Space Station (ACCESS) will investigate the origin, composition and acceleration mechanism of cosmic rays by measuring the elemental composition of the cosmic rays up to 10(exp 15) eV. These measurements will be made with a thin ionization calorimeter and a transition radiation detector. This paper reports studies of a thin sampling calorimeter concept for the ACCESS thin ionization calorimeter. For the past year, a Monte Carlo simulation study of a Thin Sampling Calorimeter (TSC) design has been conducted to predict the detector performance and to design the system for achieving the ACCESS scientific objectives. Simulation results show that the detector energy resolution function resembles a Gaussian distribution and the energy resolution of TSC is about 40%. In addition, simulations of the detector's response to an assumed broken power law cosmic ray spectra in the region where the 'knee' of the cosmic ray spectrum occurs have been conducted and clearly show that a thin sampling calorimeter can provide sufficiently accurate estimates of the spectral parameters to meet the science requirements of ACCESS. n

Atmospheric turbulence simulation for Shuttle orbiter

NASA Technical Reports Server (NTRS)

Tatom, F. B.; Smith, S. R.

1979-01-01

An improved non-recursive model for atmospheric turbulence along the flight path of the Shuttle Orbiter is developed which provides for simulation of instantaneous vertical and horizontal gusts at the vehicle center-of-gravity, and also for simulation of instantaneous gust gradients. Based on this model the time series for both gusts and gust gradients are generated and stored on a series of magnetic tapes. Section 2 provides a description of the various technical considerations associated with the turbulence simulation model. Included in this section are descriptions of the digital filter simulation model, the von Karman spectra with finite upper limits, and the final non recursive turbulence simulation model which was used to generate the time series. Section 2 provides a description of the various technical considerations associated with the turbulence simulation model. Included in this section are descriptions of the digial filter simulation model, the von Karman spectra with finite upper limits, and the final non recursive turbulence simulation model which was used to generate the time series. Section 3 provides a description of the time series as currently recorded on magnetic tape. Conclusions and recommendations are presented in Section 4.

Characterizing Transiting Planets with JWST Spectra: Simulations and Retrievals

NASA Technical Reports Server (NTRS)

Greene, Tom; Line, Michael; Fortney, Jonathan

2015-01-01

There are now well over a thousand confirmed exoplanets, ranging from hot to cold and large to small worlds. JWST spectra will provide much more detailed information on the molecular constituents, chemical compositions, and thermal properties of the atmospheres of transiting planets than is now known. We explore this by modeling clear, cloudy,and high mean molecular weight atmospheres of typical hot Jupiter, warm Neptune, warm sub-Neptune, and cool super-Earth planets and then simulating their JWST transmission and emission spectra. These simulations were performed for several JWST instrument modes over 1 - 11 microns and incorporate realistic signal and noise components. We then performed state-of the art retrievals to determine how well temperatures and abundances (CO, CO2, H2O, NH3) will be constrained and over what pressures for these different planet types. Using these results, we appraise what instrument modes will be most useful for determining what properties of the different planets, and we assess how well we can constrain their compositions, CO ratios, and temperature profiles.

MEASUREMENTS OF NEUTRON SPECTRA IN 0.8-GEV AND 1.6-GEV PROTON-IRRADIATED<2 OF 2>NA THICK TARGETS

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

Titarenko, Y. E.; Batyaev, V. F.; Zhivun, V. M.

2001-01-01

Measurements of neutron spectra in W, and Na targets irradiated by 0.8 GeV and 1.6 GeV protons are presented. Measurements were made by the TOF techniques using the proton beam from ITEP U-10 synchrotron. Neutrons were detected with BICRON-511 liquid scintillator-based detectors. The neutron detection efficiency was calculated via the SCINFUL and CECIL codes. The W results are compared with the similar data obtained elsewhere. The measured neutron spectra are compared with the LAHET and CEM2k code simulations results. Attempt is made to explain some observed disagreements between experiments and simulations. The presented results are of interest both in termsmore » of nuclear data buildup and as a benchmark of the up-to-date predictive power of the simulation codes used in designing the hybrid accelerator-driven system (ADS) facilities with sodium-cooled tungsten targets.« less

A Monte Carlo Simulation of Prompt Gamma Emission from Fission Fragments

NASA Astrophysics Data System (ADS)

Regnier, D.; Litaize, O.; Serot, O.

2013-03-01

The prompt fission gamma spectra and multiplicities are investigated through the Monte Carlo code FIFRELIN which is developed at the Cadarache CEA research center. Knowing the fully accelerated fragment properties, their de-excitation is simulated through a cascade of neutron, gamma and/or electron emissions. This paper presents the recent developments in the FIFRELIN code and the results obtained on the spontaneous fission of 252Cf. Concerning the decay cascades simulation, a fully Hauser-Feshbach model is compared with a previous one using a Weisskopf spectrum for neutron emission. A particular attention is paid to the treatment of the neutron/gamma competition. Calculations lead using different level density and gamma strength function models show significant discrepancies of the slope of the gamma spectra at high energy. The underestimation of the prompt gamma spectra obtained regardless our de-excitation cascade modeling choice is discussed. This discrepancy is probably linked to an underestimation of the post-neutron fragments spin in our calculation.

Transient Spectra in TDDFT: Corrections and Correlations

NASA Astrophysics Data System (ADS)

Parkhill, John; Nguyen, Triet

We introduce an atomistic, all-electron, black-box electronic structure code to simulate transient absorption (TA) spectra and apply it to simulate pyrazole and a GFP chromophore derivative. The method is an application of OSCF2, our dissipative extension of time-dependent density functional theory. We compare our simulated spectra directly with recent ultra-fast spectroscopic experiments, showing that they are usefully predicted. We also relate bleaches in the TA signal to Fermi-blocking which would be missed in a simplified model. An important ingredient in the method is the stationary-TDDFT correction scheme recently put forwards by Fischer, Govind, and Cramer which allows us to overcome a limitation of adiabatic TDDFT. We demonstrate that OSCF2 is able to predict both the energies of bleaches and induced absorptions, as well as the decay of the transient spectrum, with only the molecular structure as input. With remaining time we will discuss corrections which resolve the non-resonant behavior of driven TDDFT, and correlated corrections to mean-field dynamics.

Evaluation of protective shielding thickness for diagnostic radiology rooms: theory and computer simulation.

PubMed

Costa, Paulo R; Caldas, Linda V E

2002-01-01

This work presents the development and evaluation using modern techniques to calculate radiation protection barriers in clinical radiographic facilities. Our methodology uses realistic primary and scattered spectra. The primary spectra were computer simulated using a waveform generalization and a semiempirical model (the Tucker-Barnes-Chakraborty model). The scattered spectra were obtained from published data. An analytical function was used to produce attenuation curves from polychromatic radiation for specified kVp, waveform, and filtration. The results of this analytical function are given in ambient dose equivalent units. The attenuation curves were obtained by application of Archer's model to computer simulation data. The parameters for the best fit to the model using primary and secondary radiation data from different radiographic procedures were determined. They resulted in an optimized model for shielding calculation for any radiographic room. The shielding costs were about 50% lower than those calculated using the traditional method based on Report No. 49 of the National Council on Radiation Protection and Measurements.

Modification of the TASMIP x-ray spectral model for the simulation of microfocus x-ray sources

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

Sisniega, A.; Vaquero, J. J., E-mail: juanjose.vaquero@uc3m.es; Instituto de Investigación Sanitaria Gregorio Marañón, Madrid ES28007

2014-01-15

Purpose: The availability of accurate and simple models for the estimation of x-ray spectra is of great importance for system simulation, optimization, or inclusion of photon energy information into data processing. There is a variety of publicly available tools for estimation of x-ray spectra in radiology and mammography. However, most of these models cannot be used directly for modeling microfocus x-ray sources due to differences in inherent filtration, energy range and/or anode material. For this reason the authors propose in this work a new model for the simulation of microfocus spectra based on existing models for mammography and radiology, modifiedmore » to compensate for the effects of inherent filtration and energy range. Methods: The authors used the radiology and mammography versions of an existing empirical model [tungsten anode spectral model interpolating polynomials (TASMIP)] as the basis of the microfocus model. First, the authors estimated the inherent filtration included in the radiology model by comparing the shape of the spectra with spectra from the mammography model. Afterwards, the authors built a unified spectra dataset by combining both models and, finally, they estimated the parameters of the new version of TASMIP for microfocus sources by calibrating against experimental exposure data from a microfocus x-ray source. The model was validated by comparing estimated and experimental exposure and attenuation data for different attenuating materials and x-ray beam peak energy values, using two different x-ray tubes. Results: Inherent filtration for the radiology spectra from TASMIP was found to be equivalent to 1.68 mm Al, as compared to spectra obtained from the mammography model. To match the experimentally measured exposure data the combined dataset required to apply a negative filtration of about 0.21 mm Al and an anode roughness of 0.003 mm W. The validation of the model against real acquired data showed errors in exposure and attenuation in line with those reported for other models for radiology or mammography. Conclusions: A new version of the TASMIP model for the estimation of x-ray spectra in microfocus x-ray sources has been developed and validated experimentally. Similarly to other versions of TASMIP, the estimation of spectra is very simple, involving only the evaluation of polynomial expressions.« less

SAR correlation technique - An algorithm for processing data with large range walk

NASA Technical Reports Server (NTRS)

Jin, M.; Wu, C.

1983-01-01

This paper presents an algorithm for synthetic aperture radar (SAR) azimuth correlation with extraneously large range migration effect which can not be accommodated by the existing frequency domain interpolation approach used in current SEASAT SAR processing. A mathematical model is first provided for the SAR point-target response in both the space (or time) and the frequency domain. A simple and efficient processing algorithm derived from the hybrid algorithm is then given. This processing algorithm enables azimuth correlation by two steps. The first step is a secondary range compression to handle the dispersion of the spectra of the azimuth response along range. The second step is the well-known frequency domain range migration correction approach for the azimuth compression. This secondary range compression can be processed simultaneously with range pulse compression. Simulation results provided here indicate that this processing algorithm yields a satisfactory compressed impulse response for SAR data with large range migration.

Characteristic evaluation of a Lithium-6 loaded neutron coincidence spectrometer.

PubMed

Hayashi, M; Kaku, D; Watanabe, Y; Sagara, K

2007-01-01

Characteristics of a (6)Li-loaded neutron coincidence spectrometer were investigated from both measurements and Monte Carlo simulations. The spectrometer consists of three (6)Li-glass scintillators embedded in a liquid organic scintillator BC-501A, which can detect selectively neutrons that deposit the total energy in the BC-501A using a coincidence signal generated from the capture event of thermalised neutrons in the (6)Li-glass scintillators. The relative efficiency and the energy response were measured using 4.7, 7.2 and 9.0 MeV monoenergetic neutrons. The measured ones were compared with the Monte Carlo calculations performed by combining the neutron transport code PHITS and the scintillator response calculation code SCINFUL. The experimental light output spectra were in good agreement with the calculated ones in shape. The energy dependence of the detection efficiency was reproduced by the calculation. The response matrices for 1-10 MeV neutrons were finally obtained.

Strong Broadband Terahertz Optical Activity through Control of the Blaschke Phase with Chiral Metasurfaces

NASA Astrophysics Data System (ADS)

Cole, Michael A.; Chen, Wen-chen; Liu, Mingkai; Kruk, Sergey S.; Padilla, Willie J.; Shadrivov, Ilya V.; Powell, David A.

2017-07-01

We demonstrate terahertz chiral metamaterials that achieve resonant transmission and strong optical activity. This response is realized in a metasurface coupled to its Babinet complement, with additional twist. Uniquely, the optical activity achieved in this type of metamaterial is weakly dispersive around the resonant transmission maxima, but it can be highly dispersive around the transmission minima. It has recently been shown that this unique optical activity response is closely related to zeros in the transmission spectra of circular polarizations through the Kramers-Kronig relations and strong resonant features in the optical activity spectrum corresponding to the Blaschke phase terms. Here we demonstrate how modifying the meta-atom geometry greatly affects the location and magnitude of these Blaschke phase terms. We study three different meta-atoms, which are variations on the simple cross structure. Their responses are measured using terahertz time-domain spectroscopy and analyzed via numerical simulations.

Nonlinear interaction of kinetic Alfven wave and whistler: Turbulent spectra and anisotropic scaling

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

Kumar Dwivedi, Navin; Sharma, R. P.

2013-04-15

In this work, we are presenting the excitation of oblique propagating whistler wave as a consequence of nonlinear interaction between whistler wave and kinetic Alfven wave (KAW) in intermediate beta plasmas. Numerical simulation has been done to study the transient evolution of magnetic field structures of KAW when the nonlinearity arises due to ponderomotive effects by taking the adiabatic response of the background density. Weak oblique propagating whistler signals in these nonlinear plasma density filaments (produced by KAW localization) get amplified. The spectral indices of the power spectrum at different times are calculated with given initial conditions of the simulations.more » Anisotropic scaling laws for KAW and whistlers are presented. The relevance of the present investigation to solar wind turbulence and its acceleration is also pointed out.« less

Influence of the spectral distribution of light on the characteristics of photovoltaic panel. Comparison between simulation and experimental

NASA Astrophysics Data System (ADS)

Chadel, Meriem; Bouzaki, Mohammed Moustafa; Chadel, Asma; Petit, Pierre; Sawicki, Jean-Paul; Aillerie, Michel; Benyoucef, Boumediene

2017-02-01

We present and analyze experimental results obtained with a laboratory setup based on a hardware and smart instrumentation for the complete study of performance of PV panels using for illumination an artificial radiation source (Halogen lamps). Associated to an accurate analysis, this global experimental procedure allows the determination of effective performance under standard conditions thanks to a simulation process originally developed under Matlab software environment. The uniformity of the irradiated surface was checked by simulation of the light field. We studied the response of standard commercial photovoltaic panels under enlightenment measured by a spectrometer with different spectra for two sources, halogen lamps and sunlight. Then, we bring a special attention to the influence of the spectral distribution of light on the characteristics of photovoltaic panel, that we have performed as a function of temperature and for different illuminations with dedicated measurements and studies of the open circuit voltage and short-circuit current.

Simulating pump-probe photoelectron and absorption spectroscopy on the attosecond timescale with time-dependent density functional theory.

PubMed

De Giovannini, Umberto; Brunetto, Gustavo; Castro, Alberto; Walkenhorst, Jessica; Rubio, Angel

2013-05-10

Molecular absorption and photoelectron spectra can be efficiently predicted with real-time time-dependent density functional theory. We show herein how these techniques can be easily extended to study time-resolved pump-probe experiments, in which a system response (absorption or electron emission) to a probe pulse is measured in an excited state. This simulation tool helps with the interpretation of fast-evolving attosecond time-resolved spectroscopic experiments, in which electronic motion must be followed at its natural timescale. We show how the extra degrees of freedom (pump-pulse duration, intensity, frequency, and time delay), which are absent in a conventional steady-state experiment, provide additional information about electronic structure and dynamics that improve characterization of a system. As an extension of this approach, time-dependent 2D spectroscopy can also be simulated, in principle, for large-scale structures and extended systems. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Simulation with EGS4 code of external beam of radiotherapy apparatus with workstation and PC gives similar results?

PubMed

Malataras, G; Kappas, C; Lovelock, D M; Mohan, R

1997-01-01

This article presents a comparison between two implementations of an EGS4 Monte Carlo simulation of a radiation therapy machine. The first implementation was run on a high performance RISC workstation, and the second was run on an inexpensive PC. The simulation was performed using the MCRAD user code. The photon energy spectra, as measured at a plane transverse to the beam direction and containing the isocenter, were compared. The photons were also binned radially in order to compare the variation of the spectra with radius. With 500,000 photons recorded in each of the two simulations, the running times were 48 h and 116 h for the workstation and the PC, respectively. No significant statistical differences between the two implementations were found.

Influence of Polarization on Carbohydrate Hydration: A Comparative Study Using Additive and Polarizable Force Fields.

PubMed

Pandey, Poonam; Mallajosyula, Sairam S

2016-07-14

Carbohydrates are known to closely modulate their surrounding solvent structures and influence solvation dynamics. Spectroscopic investigations studying far-IR regions (below 1000 cm(-1)) have observed spectral shifts in the libration band (around 600 cm(-1)) of water in the presence of monosaccharides and polysaccharides. In this paper, we use molecular dynamics simulations to gain atomistic insight into carbohydrate-water interactions and to specifically highlight the differences between additive (nonpolarizable) and polarizable simulations. A total of six monosaccharide systems, α and β anomers of glucose, galactose, and mannose, were studied using additive and polarizable Chemistry at HARvard Macromolecular Mechanics (CHARMM) carbohydrate force fields. Solvents were modeled using three additive water models TIP3P, TIP4P, and TIP5P in additive simulations and polarizable water model SWM4 in polarizable simulations. The presence of carbohydrate has a significant effect on the microscopic water structure, with the effects being pronounced for proximal water molecules. Notably, disruption of the tetrahedral arrangement of proximal water molecules was observed due to the formation of strong carbohydrate-water hydrogen bonds in both additive and polarizable simulations. However, the inclusion of polarization resulted in significant water-bridge occupancies, improved ordered water structures (tetrahedral order parameter), and longer carbohydrate-water H-bond correlations as compared to those for additive simulations. Additionally, polarizable simulations also allowed the calculation of power spectra from the dipole-dipole autocorrelation function, which corresponds to the IR spectra. From the power spectra, we could identify spectral signatures differentiating the proximal and bulk water structures, which could not be captured from additive simulations.

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

PubMed

Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

2016-02-15

The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.

A Library of ATMO Forward Model Transmission Spectra for Hot Jupiter Exoplanets

NASA Technical Reports Server (NTRS)

Goyal, Jayesh M.; Mayne, Nathan; Sing, David K.; Drummond, Benjamin; Tremblin, Pascal; Amundsen, David S.; Evans, Thomas; Carter, Aarynn L.; Spake, Jessica; Baraffe, Isabelle;

A library of ATMO forward model transmission spectra for hot Jupiter exoplanets

NASA Astrophysics Data System (ADS)

Goyal, Jayesh M.; Mayne, Nathan; Sing, David K.; Drummond, Benjamin; Tremblin, Pascal; Amundsen, David S.; Evans, Thomas; Carter, Aarynn L.; Spake, Jessica; Baraffe, Isabelle; Nikolov, Nikolay; Manners, James; Chabrier, Gilles; Hebrard, Eric

2018-03-01

We present a grid of forward model transmission spectra, adopting an isothermal temperature-pressure profile, alongside corresponding equilibrium chemical abundances for 117 observationally significant hot exoplanets (equilibrium temperatures of 547-2710 K). This model grid has been developed using a 1D radiative-convective-chemical equilibrium model termed ATMO, with up-to-date high-temperature opacities. We present an interpretation of observations of 10 exoplanets, including best-fitting parameters and χ2 maps. In agreement with previous works, we find a continuum from clear to hazy/cloudy atmospheres for this sample of hot Jupiters. The data for all the 10 planets are consistent with subsolar to solar C/O ratio, 0.005 to 10 times solar metallicity and water rather than methane-dominated infrared spectra. We then explore the range of simulated atmospheric spectra for different exoplanets, based on characteristics such as temperature, metallicity, C/O ratio, haziness and cloudiness. We find a transition value for the metallicity between 10 and 50 times solar, which leads to substantial changes in the transmission spectra. We also find a transition value of C/O ratio, from water to carbon species dominated infrared spectra, as found by previous works, revealing a temperature dependence of this transition point ranging from ˜0.56 to ˜1-1.3 for equilibrium temperatures from ˜900 to ˜2600 K. We highlight the potential of the spectral features of HCN and C2H2 to constrain the metallicities and C/O ratios of planets, using James Webb Space Telescope (JWST) observations. Finally, our entire grid (˜460 000 simulations) is publicly available and can be used directly with the JWST simulator PandExo for planning observations.

Catalysis of GTP Hydrolysis by Small GTPases at Atomic Detail by Integration of X-ray Crystallography, Experimental, and Theoretical IR Spectroscopy*

PubMed Central

Rudack, Till; Jenrich, Sarah; Brucker, Sven; Vetter, Ingrid R.; Gerwert, Klaus; Kötting, Carsten

2015-01-01

Small GTPases regulate key processes in cells. Malfunction of their GTPase reaction by mutations is involved in severe diseases. Here, we compare the GTPase reaction of the slower hydrolyzing GTPase Ran with Ras. By combination of time-resolved FTIR difference spectroscopy and QM/MM simulations we elucidate that the Mg2+ coordination by the phosphate groups, which varies largely among the x-ray structures, is the same for Ran and Ras. A new x-ray structure of a Ran·RanBD1 complex with improved resolution confirmed this finding and revealed a general problem with the refinement of Mg2+ in GTPases. The Mg2+ coordination is not responsible for the much slower GTPase reaction of Ran. Instead, the location of the Tyr-39 side chain of Ran between the γ-phosphate and Gln-69 prevents the optimal positioning of the attacking water molecule by the Gln-69 relative to the γ-phosphate. This is confirmed in the RanY39A·RanBD1 crystal structure. The QM/MM simulations provide IR spectra of the catalytic center, which agree very nicely with the experimental ones. The combination of both methods can correlate spectra with structure at atomic detail. For example the FTIR difference spectra of RasA18T and RanT25A mutants show that spectral differences are mainly due to the hydrogen bond of Thr-25 to the α-phosphate in Ran. By integration of x-ray structure analysis, experimental, and theoretical IR spectroscopy the catalytic center of the x-ray structural models are further refined to sub-Å resolution, allowing an improved understanding of catalysis. PMID:26272610

Catalysis of GTP hydrolysis by small GTPases at atomic detail by integration of X-ray crystallography, experimental, and theoretical IR spectroscopy.

PubMed

Rudack, Till; Jenrich, Sarah; Brucker, Sven; Vetter, Ingrid R; Gerwert, Klaus; Kötting, Carsten

2015-10-02

Small GTPases regulate key processes in cells. Malfunction of their GTPase reaction by mutations is involved in severe diseases. Here, we compare the GTPase reaction of the slower hydrolyzing GTPase Ran with Ras. By combination of time-resolved FTIR difference spectroscopy and QM/MM simulations we elucidate that the Mg(2+) coordination by the phosphate groups, which varies largely among the x-ray structures, is the same for Ran and Ras. A new x-ray structure of a Ran·RanBD1 complex with improved resolution confirmed this finding and revealed a general problem with the refinement of Mg(2+) in GTPases. The Mg(2+) coordination is not responsible for the much slower GTPase reaction of Ran. Instead, the location of the Tyr-39 side chain of Ran between the γ-phosphate and Gln-69 prevents the optimal positioning of the attacking water molecule by the Gln-69 relative to the γ-phosphate. This is confirmed in the RanY39A·RanBD1 crystal structure. The QM/MM simulations provide IR spectra of the catalytic center, which agree very nicely with the experimental ones. The combination of both methods can correlate spectra with structure at atomic detail. For example the FTIR difference spectra of RasA18T and RanT25A mutants show that spectral differences are mainly due to the hydrogen bond of Thr-25 to the α-phosphate in Ran. By integration of x-ray structure analysis, experimental, and theoretical IR spectroscopy the catalytic center of the x-ray structural models are further refined to sub-Å resolution, allowing an improved understanding of catalysis. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

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.

Stochastic modelling of a large subduction interface earthquake in Wellington, New Zealand

NASA Astrophysics Data System (ADS)

Francois-Holden, C.; Zhao, J.

2012-12-01

The Wellington region, home of New Zealand's capital city, is cut by a number of major right-lateral strike slip faults, and is underlain by the currently locked west-dipping subduction interface between the down going Pacific Plate, and the over-riding Australian Plate. A potential cause of significant earthquake loss in the Wellington region is a large magnitude (perhaps 8+) "subduction earthquake" on the Australia-Pacific plate interface, which lies ~23 km beneath Wellington City. "It's Our Fault" is a project involving a comprehensive study of Wellington's earthquake risk. Its objective is to position Wellington city to become more resilient, through an encompassing study of the likelihood of large earthquakes, and the effects and impacts of these earthquakes on humans and the built environment. As part of the "It's Our Fault" project, we are working on estimating ground motions from potential large plate boundary earthquakes. We present the latest results on ground motion simulations in terms of response spectra and acceleration time histories. First we characterise the potential interface rupture area based on previous geodetically-derived estimates interface of slip deficit. Then, we entertain a suitable range of source parameters, including various rupture areas, moment magnitudes, stress drops, slip distributions and rupture propagation directions. Our comprehensive study also includes simulations from historical large world subduction events translated into the New Zealand subduction context, such as the 2003 M8.3 Tokachi-Oki Japan earthquake and the M8.8 2010 Chili earthquake. To model synthetic seismograms and the corresponding response spectra we employed the EXSIM code developed by Atkinson et al. (2009), with a regional attenuation model based on the 3D attenuation model for the lower North-Island which has been developed by Eberhart-Phillips et al. (2005). The resulting rupture scenarios all produce long duration shaking, and peak ground accelerations that, typically range between 0.2-0.7 g in Wellington city. Many of these scenarios also produce long period motions that are currently not captured by the current NZ design spectra.

Correction factors to convert microdosimetry measurements in silicon to tissue in 12C ion therapy.

PubMed

Bolst, David; Guatelli, Susanna; Tran, Linh T; Chartier, Lachlan; Lerch, Michael L F; Matsufuji, Naruhiro; Rosenfeld, Anatoly B

2017-03-21

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 12 C 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 [Formula: see text] to calculate the lineal energy was introduced as an alternative to the mean chord length [Formula: see text] because it was found that adopting Cauchy's formula for the [Formula: see text] was not appropriate for the radiation field typical of HIT as it is very directional. [Formula: see text] 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 12 C ion beam can be adopted as [Formula: see text]. The tissue equivalence conversion method and [Formula: see text] were adopted to determine the RBE 10 , calculated using a modified microdosimetric kinetic model, applied to the microdosimetric spectra resulting from the simulation study. Comparison of the RBE 10 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 [Formula: see text].

Monte Carlo simulations of particle acceleration at oblique shocks: Including cross-field diffusion

NASA Technical Reports Server (NTRS)

Baring, M. G.; Ellison, D. C.; Jones, F. C.

1995-01-01

The Monte Carlo technique of simulating diffusive particle acceleration at shocks has made spectral predictions that compare extremely well with particle distributions observed at the quasi-parallel region of the earth's bow shock. The current extension of this work to compare simulation predictions with particle spectra at oblique interplanetary shocks has required the inclusion of significant cross-field diffusion (strong scattering) in the simulation technique, since oblique shocks are intrinsically inefficient in the limit of weak scattering. In this paper, we present results from the method we have developed for the inclusion of cross-field diffusion in our simulations, namely model predictions of particle spectra downstream of oblique subluminal shocks. While the high-energy spectral index is independent of the shock obliquity and the strength of the scattering, the latter is observed to profoundly influence the efficiency of injection of cosmic rays into the acceleration process.

Selective sensing of vapors of similar dielectric constants using peptide-capped gold nanoparticles on individual multivariable transducers.

PubMed

Nagraj, Nandini; Slocik, Joseph M; Phillips, David M; Kelley-Loughnane, Nancy; Naik, Rajesh R; Potyrailo, Radislav A

2013-08-07

Peptide-capped AYSSGAPPMPPF gold nanoparticles were demonstrated for highly selective chemical vapor sensing using individual multivariable inductor-capacitor-resistor (LCR) resonators. Their multivariable response was achieved by measuring their resonance impedance spectra followed by multivariate spectral analysis. Detection of model toxic vapors and chemical agent simulants, such as acetonitrile, dichloromethane and methyl salicylate, was performed. Dichloromethane (dielectric constant εr = 9.1) and methyl salicylate (εr = 9.0) were discriminated using a single sensor. These sensing materials coupled to multivariable transducers can provide numerous opportunities for tailoring the vapor response selectivity based on the diversity of the amino acid composition of the peptides, and by the modulation of the nature of peptide-nanoparticle interactions through designed combinations of hydrophobic and hydrophilic amino acids.

Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra.

PubMed

Martin, Gary E; Hilton, Bruce D; Blinov, Kirill A; Williams, Antony J

2008-02-01

Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example indirect covariance (icv)-heteronuclear single quantum coherence (HSQC)-COSY and icv-HSQC-nuclear Overhauser effect spectroscopy (NOESY). Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra. Copyright (c) 2007 John Wiley & Sons, Ltd.

Electromagnetically induced reflectance and Fano resonance in one dimensional superconducting photonic crystal

NASA Astrophysics Data System (ADS)

Athe, Pratik; Srivastava, Sanjay; Thapa, Khem B.

2018-04-01

In the present work, we demonstrate the generation of optical Fano resonance and electromagnetically induced reflectance (EIR) in one-dimensional superconducting photonic crystal (1D SPC) by numerical simulation using transfer matrix method as analysis tool. We investigated the optical response of 1D SPC structure consisting of alternate layer of two different superconductors and observed that the optical spectra of this structure exhibit two narrow reflectance peaks with zero reflectivity of sidebands. Further, we added a dielectric cap layer to this 1D SPC structure and found that addition of dielectric cap layer transforms the line shape of sidebands around the narrow reflectance peaks which leads to the formation of Fano resonance and EIR line shape in reflectance spectra. We also studied the effects of the number of periods, refractive index and thickness of dielectric cap layer on the lineshape of EIR and Fano resonances. It was observed that the amplitude of peak reflectance of EIR achieves 100% reflectance by increasing the number of periods.

Acceleration of Particles Near Earth's Bow Shock

NASA Astrophysics Data System (ADS)

Sandroos, A.

2012-12-01

Collisionless shock waves, for example, near planetary bodies or driven by coronal mass ejections, are a key source of energetic particles in the heliosphere. When the solar wind hits Earth's bow shock, some of the incident particles get reflected back towards the Sun and are accelerated in the process. Reflected ions are responsible for the creation of a turbulent foreshock in quasi-parallel regions of Earth's bow shock. We present first results of foreshock macroscopic structure and of particle distributions upstream of Earth's bow shock, obtained with a new 2.5-dimensional self-consistent diffusive shock acceleration model. In the model particles' pitch angle scattering rates are calculated from Alfvén wave power spectra using quasilinear theory. Wave power spectra in turn are modified by particles' energy changes due to the scatterings. The new model has been implemented on massively parallel simulation platform Corsair. We have used an earlier version of the model to study ion acceleration in a shock-shock interaction event (Hietala, Sandroos, and Vainio, 2012).

A Theory for Self-consistent Acceleration of Energetic Charged Particles by Dynamic Small-scale Flux Ropes

NASA Astrophysics Data System (ADS)

le Roux, J. A.; Zank, G. P.; Khabarova, O.; Webb, G. M.

2016-12-01

Simulations of charged particle acceleration in turbulent plasma regions with numerous small-scale contracting and merging (reconnecting) magnetic islands/flux ropes emphasize the key role of temporary particle trapping in these structures for efficient acceleration that can result in power-law spectra. In response, a comprehensive kinetic transport theory framework was developed by Zank et al. and le Roux et al. to capture the essential physics of energetic particle acceleration in solar wind regions containing numerous dynamic small-scale flux ropes. Examples of test particle solutions exhibiting hard power-law spectra for energetic particles were presented in recent publications by both Zank et al. and le Roux et al.. However, the considerable pressure in the accelerated particles suggests the need for expanding the kinetic transport theory to enable a self-consistent description of energy exchange between energetic particles and small-scale flux ropes. We plan to present the equations of an expanded kinetic transport theory framework that will enable such a self-consistent description.

Seasonality of eddy kinetic energy in an eddy permitting global climate model

NASA Astrophysics Data System (ADS)

Uchida, Takaya; Abernathey, Ryan; Smith, Shafer

2017-10-01

We examine the seasonal cycle of upper-ocean mesoscale turbulence in a high resolution CESM climate simulation. The ocean model component (POP) has 0.1° resolution, mesoscale resolving at low and middle latitudes. Seasonally and regionally resolved wavenumber power spectra are calculated for sea-surface eddy kinetic energy (EKE). Although the interpretation of the spectral slopes in terms of turbulence theory is complicated by the strong presence of dissipation and the narrow inertial range, the EKE spectra consistently show higher power at small scales during winter throughout the ocean. Potential hypotheses for this seasonality are investigated. Diagnostics of baroclinc energy conversion rates and evidence from linear quasigeostrophic stability analysis indicate that seasonally varying mixed-layer instability is responsible for the seasonality in EKE. The ability of this climate model, which is not considered submesoscale resolving, to produce mixed layer instability although damped by dissipation, demonstrates the ubiquity and robustness of this process for modulating upper ocean EKE.

The LANL/LLNL Program to Measure Prompt Fission Neutron Spectra at LANSCE

NASA Astrophysics Data System (ADS)

Haight, Robert; Wu, Ching Yen; Lee, Hye Young; Taddeucci, Terry; Mosby, Shea; O'Donnell, John; Fotiades, Nikolaos; Devlin, Mattew; Ullmann, John; Nelson, Ronald; Wender, Stephen; White, Morgan; Solomon, Clell; Neudecker, Denise; Talou, Patrick; Rising, Michael; Bucher, Brian; Buckner, Matthew; Henderson, Roger

2015-10-01

Accurate data on the spectrum of neutrons emitted in neutron-induced fission are needed for applications and for a better understanding of the fission process. At LANSCE we have made important progress in understanding systematic uncertainties and in obtaining data for 235U on the low-energy part of the prompt fission neutron spectra (PFNS), a particularly difficult region because down-scattered neutrons go in this direction. We use a double time-of-flight technique to determine energies of incoming and outgoing neutrons. With data acquisition via waveform digitizers, accidental coincidences between fission chamber and neutron detector are measured to high statistical accuracy and then subtracted from measured events. Monte Carlo simulations with high performance computers have proven to be essential in the design to minimize neutron scattering and in calculating detector response. Results from one of three approaches to analyzing the data will be presented. This work is funded by the US Department of Energy, National Nuclear Security Administration and Office of Nuclear Physics.

Holographic photon production in heavy ion collisions

NASA Astrophysics Data System (ADS)

Iatrakis, Ioannis; Kiritsis, Elias; Shen, Chun; Yang, Di-Lun

2017-04-01

The thermal-photon emission from strongly coupled gauge theories at finite temperature is calculated using holographic models for QCD in the Veneziano limit (V-QCD). The emission rates are then embedded in hydrodynamic simulations combined with prompt photons from hard scattering and the thermal photons from hadron gas to analyze the spectra and anisotropic flow of direct photons at RHIC and LHC. The results from different sources responsible for the thermal photons in QGP including the weakly coupled QGP (wQGP) from perturbative calculations, strongly coupled N = 4 super Yang-Mills (SYM) plasma (as a benchmark for reference), and Gubser's phenomenological holographic model are then compared. It is found that the direct-photon spectra are enhanced in the strongly coupled scenario compared with the ones in the wQGP, especially at high momenta. Moreover, both the elliptic flow and triangular flow of direct photons are amplified at high momenta for V-QCD and the SYM plasma. The results are further compared with experimental observations.

The Fermi Large Area Telescope on Orbit: Event Classification, Instrument Response Functions, and Calibration

NASA Technical Reports Server (NTRS)

Ackermann, M.; Ajello, M.; Albert, A.; Allafort, A.; Atwood, W. B.; Axelsson, M.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.;

Evaluation of 2 possible further developments of the UK in-flight radiation warning meter for SSTS

NASA Technical Reports Server (NTRS)

Wilson, I. J.; Eustace, R. C.

1972-01-01

A mass reduction of the moderator and the response to the nucleon flux, responsible for the tissue-star component of the total-dose equivalent rate using a high atomic number material, are discussed. Radiation situations at SST cruising altitudes (approximately 20 km) due to solar proton flares were simulated in the stratosphere and on the ground. Actual stratospheric situations due to galactic cosmic radiation with a limited range of quality factor values (2-4) were encountered during slow ascents by balloons to 36 km. Synthetic situations obtained from high and low energy acclerator radiations were used to obtain radiation distributions having a larger range of quality factor values (11/2-9) than experienced in the stratosphere. The measurements made in these simulations related to the directly ionizing, neutron and tissue-star components of dose-equivalent rate. Due to the restricted range of neutron spectra encountered in the stratosphere, a significant mass reduction of the moderator by 4 kg was made, with the moderator clad with cadmium or some other slow neutron absorber.

Microscopic Processes On Radiation from Accelerated Particles in Relativistic Jets

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Hardee, P. E.; Mizuno, Y.; Medvedev, M.; Zhang, B.; Sol, H.; Niemiec, J.; Pohl, M.; Nordlund, A.; Fredriksen, J.;

Simulated near-field mapping of ripple pattern supported metal nanoparticles arrays for SERS optimization

NASA Astrophysics Data System (ADS)

Arya, Mahima; Bhatnagar, Mukul; Ranjan, Mukesh; Mukherjee, Subroto; Nath, Rabinder; Mitra, Anirban

2017-11-01

An analytical model has been developed using a modified Yamaguchi model along with the wavelength dependent plasmon line-width correction. The model has been used to calculate the near-field response of random nanoparticles on the plane surface, elongated and spherical silver nanoparticle arrays supported on ion beam produced ripple patterned templates. The calculated near-field mapping for elongated nanoparticles arrays on the ripple patterned surface shows maximum number of hot-spots with a higher near-field enhancement (NFE) as compared to the spherical nanoparticle arrays and randomly distributed nanoparticles on the plane surface. The results from the simulations show a similar trend for the NFE when compared to the far field reflection spectra. The nature of the wavelength dependent NFE is also found to be in agreement with the observed experimental results from surface enhanced Raman spectroscopy (SERS). The calculated and the measured optical response unambiguously reveal the importance of interparticle gap and ordering, where a high intensity Raman signal is obtained for ordered elongated nanoparticles arrays case as against non-ordered and the aligned configuration of spherical nanoparticles on the rippled surface.

Influence of uneven rail irregularities on the dynamic response of the railway track using a three-dimensional model of the vehicle-track system

NASA Astrophysics Data System (ADS)

Naeimi, Meysam; Zakeri, Jabbar Ali; Esmaeili, Morteza; Shadfar, Morad

2015-01-01

A mathematical model of the vehicle-track interaction is developed to investigate the coupled behaviour of vehicle-track system, in the presence of uneven irregularities at left/right rails. The railway vehicle is simplified as a 3D multi-rigid-body model, and the track is treated as the two parallel beams on a layered discrete support system. Besides the car-body, the bogies and the wheel sets, the sleepers are assumed to have roll degree of freedom, in order to simulate the in-plane rotation of the components. The wheel-rail interface is treated using a nonlinear Hertzian contact model, coupling the mathematical equations of the vehicle-track systems. The dynamic interaction of the entire system is numerically studied in time domain, employing Newmark's integration method. The track irregularity spectra of both the left/right rails are taken into account, as the inputs of dynamic excitations. The dynamic responses of the track system induced by such irregularities are obtained, particularly in terms of the vertical (bounce) and roll displacements. The numerical model of the present research is validated using several benchmark models reported in the literature, for both the smooth and unsmooth track conditions. Four sample profiles of the measured rail irregularities are considered as the case studies of excitation sources, examining their influences on the dynamic behaviour of the coupled system. The results of numerical simulations demonstrate that the motion of track system is significantly influenced by the presence of uneven irregularities in left/right rails. Dynamic response of the sleepers in the roll direction becomes more sensitive to the rail irregularities, as the unevenness severity of the parallel profiles (quantitative difference between left and right rail spectra) is increased. The severe geometric deformation of the track in the bounce-pitch-roll directions is mainly related to such profile unevenness (cross-level) in left/right rails.

Computer Series, 36: Bits and Pieces, 13.

ERIC Educational Resources Information Center

Moore, John W.

1983-01-01

Eleven computer/calculator programs (most are available from authors) are described. Topics include visualizing molecular vibrations, dynamic nuclear magnetic resonance spectra of two-spin systems, programming utilities for Apple II Plus, gas chromatography simulation for TRS-80, infrared spectra analysis on a calculator, naming chemical…

Dose comparison between conventional and quasi-monochromatic systems for diagnostic radiology

NASA Astrophysics Data System (ADS)

Baldelli, P.; Taibi, A.; Tuffanelli, A.; Gambaccini, M.

2004-09-01

Several techniques have been introduced in the last year to reduce the dose to the patient by minimizing the risk of tumour induced by radiation. In this work the radiological potential of dose reduction in quasi-monochromatic spectra produced via mosaic crystal Bragg diffraction has been evaluated, and a comparison with conventional spectra has been performed for four standard examinations: head, chest, abdomen and lumbar sacral spine. We have simulated quasi-monochromatic x-rays with the Shadow code, and conventional spectra with the Spectrum Processor. By means of the PCXMC software, we have simulated four examinations according to parameters established by the European Guidelines, and calculated absorbed dose for principal organs and the effective dose. Simulations of quasi-monochromatic laminar beams have been performed without anti-scatter grid, because of their inherent scatter geometry, and compared with simulations with conventional beams with anti-scatter grids. Results have shown that the dose reduction due to the introduction of quasi-monochromatic x-rays depends on different parameters related to the quality of the beam, the organ composition and the anti-scatter grid. With parameters chosen in this study a significant dose reduction can be achieved for two out of four kinds of examination.

An accurate halo model for fitting non-linear cosmological power spectra and baryonic feedback models

NASA Astrophysics Data System (ADS)

Mead, A. J.; Peacock, J. A.; Heymans, C.; Joudaki, S.; Heavens, A. F.

2015-12-01

We present an optimized variant of the halo model, designed to produce accurate matter power spectra well into the non-linear regime for a wide range of cosmological models. To do this, we introduce physically motivated free parameters into the halo-model formalism and fit these to data from high-resolution N-body simulations. For a variety of Λ cold dark matter (ΛCDM) and wCDM models, the halo-model power is accurate to ≃ 5 per cent for k ≤ 10h Mpc-1 and z ≤ 2. An advantage of our new halo model is that it can be adapted to account for the effects of baryonic feedback on the power spectrum. We demonstrate this by fitting the halo model to power spectra from the OWLS (OverWhelmingly Large Simulations) hydrodynamical simulation suite via parameters that govern halo internal structure. We are able to fit all feedback models investigated at the 5 per cent level using only two free parameters, and we place limits on the range of these halo parameters for feedback models investigated by the OWLS simulations. Accurate predictions to high k are vital for weak-lensing surveys, and these halo parameters could be considered nuisance parameters to marginalize over in future analyses to mitigate uncertainty regarding the details of feedback. Finally, we investigate how lensing observables predicted by our model compare to those from simulations and from HALOFIT for a range of k-cuts and feedback models and quantify the angular scales at which these effects become important. Code to calculate power spectra from the model presented in this paper can be found at https://github.com/alexander-mead/hmcode.

Event terms in the response spectra prediction equation and their deviation due to stress drop variations

NASA Astrophysics Data System (ADS)

Kawase, H.; Nakano, K.

2015-12-01

We investigated the characteristics of strong ground motions separated from acceleration Fourier spectra and acceleration response spectra of 5% damping calculated from weak and moderate ground motions observed by K-NET, KiK-net, and the JMA Shindokei Network in Japan using the generalized spectral inversion method. The separation method used the outcrop motions at YMGH01 as reference where we extracted site responses due to shallow weathered layers. We include events with JMA magnitude equal to or larger than 4.5 observed from 1996 to 2011. We find that our frequency-dependent Q values are comparable to those of previous studies. From the corner frequencies of Fourier source spectra, we calculate Brune's stress parameters and found a clear magnitude dependence, in which smaller events tend to spread over a wider range while maintaining the same maximum value. We confirm that this is exactly the case for several mainshock-aftershock sequences. The average stress parameters for crustal earthquakes are much smaller than those of subduction zone, which can be explained by their depth dependence. We then compared the strong motion characteristics based on the acceleration response spectra and found that the separated characteristics of strong ground motions are different, especially in the lower frequency range less than 1Hz. These differences comes from the difference between Fourier spectra and response spectra found in the observed data; that is, predominant components in high frequency range of Fourier spectra contribute to increase the response in lower frequency range with small Fourier amplitude because strong high frequency component acts as an impulse to a Single-Degree-of-Freedom system. After the separation of the source terms for 5% damping response spectra we can obtain regression coefficients with respect to the magnitude, which lead to a new GMPE as shown in Fig.1 on the left. Although stress drops for inland earthquakes are 1/7 of the subduction-zone earthquakes, we can see linear regression works quite well. After this linear regression we correlate residuals as a function of Brune's stress parameters of corresponding events as shown in Fig.1 on the right for the case of 1Hz. We found quite good linear correlation, which makes aleatoric uncertainty 40 to 60 % smaller than the original.

Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

NASA Astrophysics Data System (ADS)

Beier, K.; Schreier, F.

1994-10-01

Infrared (IR) molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants

Numerical simulation of optical and electronic properties for multilayer organic light-emitting diodes and its application in engineering education

NASA Astrophysics Data System (ADS)

Chang, Shu-Hsuan; Chang, Yung-Cheng; Yang, Cheng-Hong; Chen, Jun-Rong; Kuo, Yen-Kuang

2006-02-01

Organic light-emitting diodes (OLEDs) have been extensively developed in the past few years. The OLED displays have advantages over other displays, such as CRT, LCD, and PDP in thickness, weight, brightness, response time, viewing angle, contrast, driving power, flexibility, and capability of self-emission. In this work, the optical and electronic properties of multilayer OLED devices are numerically studied with an APSYS (Advanced Physical Model of Semiconductor Devices) simulation program. Specifically, the emission and absorption spectra of the Alq 3, DCM, PBD, and SA light-emitting layers, and energy band diagrams, electron-hole recombination rates, and current-voltage characteristics of the simulated OLED devices, typically with a multilayer structure of metal/Alq 3/EML/TPD/ITO constructed by Lim et al., are investigated and compared to the experimental results. The physical models utilized in this work are similar to those presented by Ruhstaller et al. and Hoffmann et al. The simulated results indicate that the emission spectra of the Alq 3, DCM, PBD, and SA light-emitting layers obtained in this study are in good agreement with those obtained experimentally by Zugang et al. Optimization of the optical and electronic performance of the multilayer OLED devices are attempted. In order to further promote the research results, the whole numerical simulation process for optimizing the design of OLED devices has been applied to a project-based course of OLED device design to enhance the students' skills in photonics device design at the Graduate Institute of Photonics of National Changhua University of Education in Taiwan. In the meantime, the effectiveness of the course has been proved by various assessments. The application of the results is a useful point of reference for the research on photonics device design and engineering education. Therefore, it proffers a synthetic effect between innovation and practical application.

Conversion of 3-imidazoline-3-oxide nitroxyl radicals into nitronylnitroxyl radicals

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

Grigor'ev, I.A.; Shchukin, G.I.; Khramtsov, V.V.

1986-04-20

Continuing the studies of the effect of the pH of the medium on the EPR spectra of nitroxyl radicals (NR) containing acid-base functional groups at a distance of 2-3 sigma-bonds from the radical center, they have examined the EPR spectra of NR, which contain OH groups in the 2-position of the heterocycle. It is assumed that deprotonation of the OH group is accompanied by changes in the hfc constant a/sub N//sup 1/ and the g-factor. At pH values greater than or equal to 12, however, the EPR spectra of aqueous solutions of radicals undergo irreversible changes from a triplet tomore » a more complex multiplet, similar to the spectra of nitronylnitroxyl radicals. The EPR spectra of these solutions remain unchanged over periods of several days. The spectra have a quintet structure, with further splitting into four or three components. When similar experiments are carried out in D/sub 2/O, the additional hfs disappear as a result of deuterium exchange in the CH/sub 2/ and CH/sub 3/ groups of the radicals. A simulation of the EPR spectra was carried out, assuming splitting into two N nuclei (a/sub N//sup 1/ and a/sub N//sup 3/), with three or two equivalent H. This resulted in complete agreement between the calculated and experimental spectra. In order to assign the nitrogen hfc constants, they synthesized radicals containing the N/sup 15/ isotope in the 3-position of the imidazole ring. Comparison of the results of simulations of the EPR spectra enabled unambiguous assignments of the hfc constants a/sub N//sup 1/ and a/sub N//sup 3/ to be made.« less

Trident and MISTY: a universal pipeline for generating and sharing synthetic spectra

NASA Astrophysics Data System (ADS)

Hummels, Cameron; Smith, Britton; Silvia, Devin; Peeples, Molly; Prochaska, X.; Tejos, Nicolas

2016-03-01

Astrophysical simulations are useful insofar as they aid in the interpretation of telescopic observations. Thus, a primary task in simulation analysis is in producing synthetic observations for direct comparison against observational data. Furthermore, we as a field need an effective means for storing these synthetic observable data products, such that they are accessible and searchable by the entire population of researchers. In this talk, we present Trident, a universal pipeline for producing synthetic spectra from any of the major hydrodynamics codes, and MISTY, a means of storing these spectra on the HST MAST data archive. Trident and MISTY are our attempts to solve the difficult problems of synthetic data production and publicly-accessible storage for the scientific communities studying the intergalactic medium and circumgalactic medium.

Color film spectral properties test experiment for target simulation

NASA Astrophysics Data System (ADS)

Liu, Xinyue; Ming, Xing; Fan, Da; Guo, Wenji

2017-04-01

In hardware-in-loop test of the aviation spectra camera, the liquid crystal light valve and digital micro-mirror device could not simulate the spectrum characteristics of the landmark. A test system frame was provided based on the color film for testing the spectra camera; and the spectrum characteristics of the color film was test in the paper. The result of the experiment shows that difference was existed between the landmark and the film spectrum curse. However, the spectrum curse peak should change according to the color, and the curse is similar with the standard color traps. So, if the quantity value of error between the landmark and the film was calibrated and the error could be compensated, the film could be utilized in the hardware-in-loop test for the aviation spectra camera.

Long-Term Changes in Stratospheric Age Spectra in the 21st Century in the Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM)

NASA Technical Reports Server (NTRS)

Li, Feng; Waugh, Darryn W.; Douglass, Anne R.; Newman, Paul A.; Strahan, Susan E.; Ma, Jun; Nielsen, J. Eric; Liang, Qing

2012-01-01

In this study we investigate the long-term variations in the stratospheric age spectra using simulations of the 21st century with the Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM). Our purposes are to characterize the long-term changes in the age spectra and identify processes that cause the decrease of the mean age in a warming climate. Changes in the age spectra in the 21st century simulations are characterized by decreases in the modal age, the mean age, the spectral width, and the tail decay timescale. Our analyses show that the decrease in the mean age is caused by two processes: the acceleration of the residual circulation that increases the young air masses in the stratosphere, and the weakening of the recirculation that leads to the decrease of tail of the age spectra and the decrease of the old air masses. The weakening of the stratospheric recirculation is also strongly correlated with the increase of the residual circulation. One important result of this study is that the decrease of the tail of the age spectra makes an important contribution to the decrease of the main age. Long-term changes in the stratospheric isentropic mixing are investigated. Mixing increases in the subtropical lower stratosphere, but its impact on the age spectra is outweighed by the increase of the residual circulation. The impacts of the long-term changes in the age spectra on long-lived chemical traces are also investigated. 37 2

Polarimetry and infrared spectroscopy in the detection of low-volatility chemical threats

NASA Astrophysics Data System (ADS)

Petryk, Michael W. P.; Marenco, Armando J.

2011-05-01

The polarization modulation infrared reflection absorption spectroscopy (PMIRRAS) spectra of the nerve agents GB (O-isopropyl methylphosphonofluoridate) and GF (cyclohexyl methylphoshonofluoridate) were recorded for the first time. A comparison of these spectra with the nerve agent VX (ethyl S-2-diisopropylaminoethyl methylphosphonothiolate) and the spectra of some trialkyl phosphates indicates that it is easy to distinguish between chemical warfare agents and simulants on militarily-relevant surfaces using PMIRRAS.

Computer simulation of magnetic resonance spectra employing homotopy.

PubMed

Gates, K E; Griffin, M; Hanson, G R; Burrage, K

1998-11-01

Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence transitions in the presence of energy level anticrossings and looping transitions. Herein we describe the application and implementation of homotopy to the analysis of continuous wave electron paramagnetic resonance spectra. The method can also be applied to electron nuclear double resonance, electron spin echo envelope modulation, solid-state nuclear magnetic resonance, and nuclear quadrupole resonance spectra. Copyright 1998 Academic Press.

Data Analysis for Rotationally Resolved Spectra: A Simulated Annealing Approach

DTIC Science & Technology

1992-05-29

Table V. Expe rimental Data PSA was used to analyze high resolution infrared spectra of 2- fluoroethanol (2FE) and difluoroethane (DFE). Although the...does not inhere in the model used to calculate spectra, so the match to the experimental spectrum is not ideal. 8. PSA optimization of Difluoroethane ...A) The experimental spectrum of Difluoroethane . B) The spectrum generated from the starting state given to PSA. C) The spectrum generated from the

On the mechanical modeling of tensegrity columns subject to impact loading

NASA Astrophysics Data System (ADS)

Amendola, Ada; Favata, Antonino; Micheletti, Andrea

2018-04-01

A physical model of a tensegrity columns is additively manufactured in a titanium alloy. After removing sacrificial supports, such a model is post-tensioned through suitable insertion of Spectra cables. The wave dynamics of the examined system is first experimentally investigated by recording the motion through high-speed cameras assisted by a digital image correlation algorithm, which returns time-histories of the axial displacements of the bases of each prism of the column. Next, the experimental response is mechanically simulated by means of two different models: a stick-and-spring model accounting for the presence of bending-stiff connections between the 3D-printed elements (mixed bending-stretching response), and a tensegrity model accounting for a purely stretching response. The comparison of theory and experiment reveals that the presence of bending-stiff connections weakens the nonlinearity of the wave dynamics of the system. A stretching-dominated response instead supports highly compact solitary waves in the presence of small prestress and negligible bending stiffness of connections.

Modeling and measurements of XRD spectra of extended solids under high pressure

NASA Astrophysics Data System (ADS)

Batyrev, I. G.; Coleman, S. P.; Stavrou, E.; Zaug, J. M.; Ciezak-Jenkins, J. A.

2017-06-01

We present results of evolutionary simulations based on density functional calculations of various extended solids: N-Si and N-H using variable and fixed concentration methods of USPEX. Predicted from the evolutionary simulations structures were analyzed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction spectra. Stability of the predicted system was estimated from convex-hull plots. X-ray diffraction spectra were calculated using a virtual diffraction algorithm which computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculations of thousands of XRD spectra were used to search for a structure of extended solids at certain pressures with best fits to experimental data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Comparison of Raman and IR spectra calculated for best fitted structures with available experimental data shows reasonable agreement for certain vibration modes. Part of this work was performed by LLNL, Contract DE-AC52-07NA27344. We thank the Joint DoD / DOE Munitions Technology Development Program, the HE C-II research program at LLNL and Advanced Light Source, supported by BES DOE, Contract No. DE-AC02-05CH112.

Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid.

PubMed

Gług, Maciej; Brela, Mateusz Z; Boczar, Marek; Turek, Andrzej M; Boda, Łukasz; Wójcik, Marek J; Nakajima, Takahito; Ozaki, Yukihiro

2017-01-26

In this study we present complementary computational and experimental studies of hydrogen bond interaction in crystalline benzoic acid and its deuterated and partially deuterated derivatives. The experimental part of the presented work includes preparation of partially deuterated samples and measurement of attenuated total reflection (ATR)-FTIR spectra. Analysis of the geometrical parameters and time course of dipole moment of crystalline benzoic acid and its deuterated and partially deuterated derivatives by Born-Oppenheimer molecular dynamics (BOMD) enabled us to deeply analyze the IR spectra. Presented simulations based on BOMD gave us opportunity to investigate individual motion and its contribution to the IR spectra. The band contours calculated using Fourier transform of autocorrelation function are in quantitative agreement with the experimental spectra. Characterization of single bands was carried out by "normal coordinate analysis". The salient point of our study is a comparison of the spectra of the deuterated and partially deuterated crystalline benzoic acid with that of the nondeuterated one. Furthermore, we have applied the principal component analysis for analysis of the number of components in partially deuterated systems. In this study, we reveal that the arrangements of hydrogen and deuterium atoms in partially deuterated samples are random.

Validation of the Monte Carlo simulator GATE for indium-111 imaging.

PubMed

Assié, K; Gardin, I; Véra, P; Buvat, I

2005-07-07

Monte Carlo simulations are useful for optimizing and assessing single photon emission computed tomography (SPECT) protocols, especially when aiming at measuring quantitative parameters from SPECT images. Before Monte Carlo simulated data can be trusted, the simulation model must be validated. The purpose of this work was to validate the use of GATE, a new Monte Carlo simulation platform based on GEANT4, for modelling indium-111 SPECT data, the quantification of which is of foremost importance for dosimetric studies. To that end, acquisitions of (111)In line sources in air and in water and of a cylindrical phantom were performed, together with the corresponding simulations. The simulation model included Monte Carlo modelling of the camera collimator and of a back-compartment accounting for photomultiplier tubes and associated electronics. Energy spectra, spatial resolution, sensitivity values, images and count profiles obtained for experimental and simulated data were compared. An excellent agreement was found between experimental and simulated energy spectra. For source-to-collimator distances varying from 0 to 20 cm, simulated and experimental spatial resolution differed by less than 2% in air, while the simulated sensitivity values were within 4% of the experimental values. The simulation of the cylindrical phantom closely reproduced the experimental data. These results suggest that GATE enables accurate simulation of (111)In SPECT acquisitions.

Impact of nuclear transmutations on the primary damage production: The example of Ni based steels

NASA Astrophysics Data System (ADS)

Luneville, Laurence; Sublet, Jean Christphe; Simeone, David

2018-07-01

The recent nuclear evaluations describe more accurately the elastic and inelastic neutron-atoms interactions and allow calculating more realistically primary damage induced by nuclear reactions. Even if these calculations do not take into account relaxation processes occurring at the end of the displacement cascade (calculations are performed within the Binary Collision Approximation), they can accurately describe primary and recoil spectra in different reactors opening the door for simulating aging of nuclear materials with Ion Beam facilities. Since neutrons are only sensitive to isotopes, these spectra must be calculated weighting isotope spectra by the isotopic composition of materials under investigation. To highlight such a point, primary damage are calculated in pure Ni exhibiting a meta-stable isotope produced under neutron flux by inelastic neutron-isotope processes. These calculations clearly point out that the instantaneous primary damage production, the displacement per atom rate (dpa/s), responsible for the micro-structure evolution, strongly depends on the 59N i isotopic fractions closely related to the inelastic neutron isotope processes. Since the isotopic composition of the meta-stable isotope vanishes for large fluences, the long term impact of this isotope does not largely modify drastically the total dpa number in Ni based steels materials irradiate in nuclear plants.

The Development of a Semtex-H Simulant for Terahertz Spectroscopy

NASA Astrophysics Data System (ADS)

Greenall, N.; Valavanis, A.; Desai, H. J.; Acheampong, D. O.; Li, L. H.; Cunningham, J. E.; Davies, A. G.; Linfield, E. H.; Burnett, A. D.

2017-03-01

The development and use of terahertz (THz) frequency spectroscopy systems for security screening has shown an increased growth over the past 15 years. In order to test these systems in real-world situations, safe simulants of illicit materials, such as Semtex-H, are required. Ideally, simulants should mimic key features of the material of interest, such that they at least resemble or even appear indistinguishable from the materials of interest to the interrogating technique(s), whilst not having hazardous or illicit properties. An ideal simulant should have similar physical properties (malleability, density, surface energy and volatility to the material of interest); be non-toxic and easy to clean and decontaminate from surfaces; be recyclable or disposable; and be useable in a public environment. Here, we present a method for developing such an explosive simulant (for Semtex-H) based on a database of THz spectra of common organic molecules, and the use of a genetic algorithm to select a mixture of compounds automatically to form such a simulant. Whilst we focus on a security application, this work could be applied to various other contexts, where the material of interest is dangerous, impractical or costly. We propose four mixtures that could then be used to test the spectral response of any instrument, working at terahertz frequencies, without the need for an explosive substance.

Efficient and optimized identification of generalized Maxwell viscoelastic relaxation spectra

PubMed Central

Babaei, Behzad; Davarian, Ali; Pryse, Kenneth M.; Elson, Elliot L.; Genin, Guy M.

2017-01-01

Viscoelastic relaxation spectra are essential for predicting and interpreting the mechanical responses of materials and structures. For biological tissues, these spectra must usually be estimated from viscoelastic relaxation tests. Interpreting viscoelastic relaxation tests is challenging because the inverse problem is expensive computationally. We present here an efficient algorithm that enables rapid identification of viscoelastic relaxation spectra. The algorithm was tested against trial data to characterize its robustness and identify its limitations and strengths. The algorithm was then applied to identify the viscoelastic response of reconstituted collagen, revealing an extensive distribution of viscoelastic time constants. PMID:26523785

A sensitive continuum analysis method for gamma ray spectra

NASA Technical Reports Server (NTRS)

Thakur, Alakh N.; Arnold, James R.

1993-01-01

In this work we examine ways to improve the sensitivity of the analysis procedure for gamma ray spectra with respect to small differences in the continuum (Compton) spectra. The method developed is applied to analyze gamma ray spectra obtained from planetary mapping by the Mars Observer spacecraft launched in September 1992. Calculated Mars simulation spectra and actual thick target bombardment spectra have been taken as test cases. The principle of the method rests on the extraction of continuum information from Fourier transforms of the spectra. We study how a better estimate of the spectrum from larger regions of the Mars surface will improve the analysis for smaller regions with poorer statistics. Estimation of signal within the continuum is done in the frequency domain which enables efficient and sensitive discrimination of subtle differences between two spectra. The process is compared to other methods for the extraction of information from the continuum. Finally we explore briefly the possible uses of this technique in other applications of continuum spectra.

Polar phonons in β-Ga2O3 studied by IR reflectance spectroscopy and first-principle calculations

NASA Astrophysics Data System (ADS)

Azuhata, Takashi; Shimada, Kazuhiro

2017-08-01

IR reflectance spectra of β-Ga2O3 are measured in the range from 400 to 1100 cm-1 using the (\\bar{2}01) and (010) planes for pure transverse Au- and Bu-mode phonons, respectively. The spectra measured using the (010) plane depend remarkably on the polarization direction of the incident light because of the monoclinic symmetry. Reflectance spectra simulated using parameters obtained from first-principle calculations are in good agreement with the experimental spectra. By adjusting the calculated phonon parameters so as to reproduce the experimental spectra, the polar phonon parameters were determined for six modes above 400 cm-1.

Investigation of neutron interactions with Ge detectors

NASA Astrophysics Data System (ADS)

Baginova, Miloslava; Vojtyla, Pavol; Povinec, Pavel P.

2018-07-01

Interactions of neutrons with a high-purity germanium detector were studied experimentally and by simulations using the GEANT4 tool. Elastic and inelastic scattering of fast neutrons as well as neutron capture on Ge nuclei were observed. Peaks induced by inelastic scattering of neutrons on 70Ge, 72Ge, 73Ge, 74Ge and 76Ge were well visible in the γ-ray spectra. In addition, peaks due to inelastic scattering of neutrons on copper and lead nuclei, including the well-known peak of 208Pb at 2614.51 keV, were detected. The GEANT4 simulations showed that the simulated spectrum was in a good agreement with the experimental one. Differences between the simulated and the measured spectra were due to the high γ-ray intensity of the used neutron source, physics implemented in GEANT4 and contamination of the neutron source.

Composite Load Spectra for Select Space Propulsion Structural Components

NASA Technical Reports Server (NTRS)

Ho, Hing W.; Newell, James F.

1994-01-01

Generic load models are described with multiple levels of progressive sophistication to simulate the composite (combined) load spectra (CLS) that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades and liquid oxygen (LOX) posts. These generic (coupled) models combine the deterministic models for composite load dynamic, acoustic, high-pressure and high rotational speed, etc., load simulation using statistically varying coefficients. These coefficients are then determined using advanced probabilistic simulation methods with and without strategically selected experimental data. The entire simulation process is included in a CLS computer code. Applications of the computer code to various components in conjunction with the PSAM (Probabilistic Structural Analysis Method) to perform probabilistic load evaluation and life prediction evaluations are also described to illustrate the effectiveness of the coupled model approach.

Disk Emission from Magnetohydrodynamic Simulations of Spinning Black Holes

NASA Technical Reports Server (NTRS)

Schnittman, Jeremy D.; Krolik, Julian H.; Noble, Scott C.

2016-01-01

We present the results of a new series of global, three-dimensional, relativistic magnetohydrodynamic (MHD) simulations of thin accretion disks around spinning black holes. The disks have aspect ratios of H/R approx. 0.05 and spin parameters of a/M = 0, 0.5, 0.9, and 0.99. Using the ray-tracing code Pandurata, we generate broadband thermal spectra and polarization signatures from the MHD simulations. We find that the simulated spectra can be well fit with a simple, universal emissivity profile that better reproduces the behavior of the emission from the inner disk, compared to traditional analyses carried out using a Novikov-Thorne thin disk model. Finally, we show how spectropolarization observations can be used to convincingly break the spin-inclination degeneracy well known to the continuum-fitting method of measuring black hole spin.

Quantitative analysis of dinuclear manganese(II) EPR spectra

NASA Astrophysics Data System (ADS)

Golombek, Adina P.; Hendrich, Michael P.

2003-11-01

A quantitative method for the analysis of EPR spectra from dinuclear Mn(II) complexes is presented. The complex [(Me 3TACN) 2Mn(II) 2(μ-OAc) 3]BPh 4 ( 1) (Me 3TACN= N, N', N''-trimethyl-1,4,7-triazacyclononane; OAc=acetate 1-; BPh 4=tetraphenylborate 1-) was studied with EPR spectroscopy at X- and Q-band frequencies, for both perpendicular and parallel polarizations of the microwave field, and with variable temperature (2-50 K). Complex 1 is an antiferromagnetically coupled dimer which shows signals from all excited spin manifolds, S=1 to 5. The spectra were simulated with diagonalization of the full spin Hamiltonian which includes the Zeeman and zero-field splittings of the individual manganese sites within the dimer, the exchange and dipolar coupling between the two manganese sites of the dimer, and the nuclear hyperfine coupling for each manganese ion. All possible transitions for all spin manifolds were simulated, with the intensities determined from the calculated probability of each transition. In addition, the non-uniform broadening of all resonances was quantitatively predicted using a lineshape model based on D- and r-strain. As the temperature is increased from 2 K, an 11-line hyperfine pattern characteristic of dinuclear Mn(II) is first observed from the S=3 manifold. D- and r-strain are the dominate broadening effects that determine where the hyperfine pattern will be resolved. A single unique parameter set was found to simulate all spectra arising for all temperatures, microwave frequencies, and microwave modes. The simulations are quantitative, allowing for the first time the determination of species concentrations directly from EPR spectra. Thus, this work describes the first method for the quantitative characterization of EPR spectra of dinuclear manganese centers in model complexes and proteins. The exchange coupling parameter J for complex 1 was determined ( J=-1.5±0.3 cm-1; H ex=-2J S1· S2) and found to be in agreement with a previous determination from magnetization. The phenomenon of exchange striction was found to be insignificant for 1.

Single crystal X- and Q-band EPR spectroscopy of a binuclear Mn(2)(III,IV) complex relevant to the oxygen-evolving complex of photosystem II.

PubMed

Yano, Junko; Sauer, Kenneth; Girerd, Jean-Jacques; Yachandra, Vittal K

2004-06-23

The anisotropic g and hyperfine tensors of the Mn di-micro-oxo complex, [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN, were derived by single-crystal EPR measurements at X- and Q-band frequencies. This is the first simulation of EPR parameters from single-crystal EPR spectra for multinuclear Mn complexes, which are of importance in several metalloenzymes; one of them is the oxygen-evolving complex in photosystem II (PS II). Single-crystal [Mn(2)(III,IV)O(2)(phen)(4)](PF(6))(3).CH(3)CN EPR spectra showed distinct resolved (55)Mn hyperfine lines in all crystal orientations, unlike single-crystal EPR spectra of other Mn(2)(III,IV) di-micro-oxo bridged complexes. We measured the EPR spectra in the crystal ab- and bc-planes, and from these spectra we obtained the EPR spectra of the complex along the unique a-, b-, and c-axes of the crystal. The crystal orientation was determined by X-ray diffraction and single-crystal EXAFS (Extended X-ray Absorption Fine Structure) measurements. In this complex, the three crystallographic axes, a, b, and c, are parallel or nearly parallel to the principal molecular axes of Mn(2)(III,IV)O(2)(phen)(4) as shown in the crystallographic data by Stebler et al. (Inorg. Chem. 1986, 25, 4743). This direct relation together with the resolved hyperfine lines significantly simplified the simulation of single-crystal spectra in the three principal directions due to the reduction of free parameters and, thus, allowed us to define the magnetic g and A tensors of the molecule with a high degree of reliability. These parameters were subsequently used to generate the solution EPR spectra at both X- and Q-bands with excellent agreement. The anisotropic g and hyperfine tensors determined by the simulation of the X- and Q-band single-crystal and solution EPR spectra are as follows: g(x) = 1.9887, g(y) = 1.9957, g(z) = 1.9775, and hyperfine coupling constants are A(III)(x) = |171| G, A(III)(y) = |176| G, A(III)(z) = |129| G, A(IV)(x) = |77| G, A(IV)(y) = |74| G, A(IV)(z) = |80| G.

VNIR Reflectance and MIR Emissivity Spectra of Ordinary Chondrite Meteorites Under Simulated Asteroid Surface Conditions

NASA Astrophysics Data System (ADS)

Gemma, M.; Shirley, K.; Glotch, T. D.; Ebel, D. S. S.

2017-12-01

Recent missions have revealed much about the nature of many Near-Earth asteroids, including the NEAR-Shoemaker target 433 Eros and Hayabusa target 25142 Itokawa. Both asteroids appear to have mineralogy consistent with ordinary chondrite meteorites. Laboratory spectral analysis of well-constrained meteorite samples can be employed as a reference tool to characterize and constrain data from current and future asteroid studies. A sample set of ordinary chondrite meteorites was chosen from the collection at the American Museum of Natural History. Six meteorites, spanning groups H, L, and LL, were prepared at four different size fractions (25-63 μm, 63-90 μm, 90-125 μm, 125-250 μm) in an attempt to mimic regolith known to exist on asteroids such as 433 Eros and 25142 Itokawa. At the Center for Planetary Exploration at Stony Brook University, spectra of the ordinary chondrite material were measured under simulated asteroid surface conditions ( 10-6 mbar, 150 K chamber temperature, low intensity illumination). The samples were used in two experiments: one measuring visible and near-infrared (VNIR) reflectance spectra at a series of temperatures, and the other measuring mid-infrared (MIR) emissivity spectra. The emissivity measurements require accurate simulation of the thermal environment within asteroid regolith, achieved by inducing a thermal gradient within the sample that results in a surface brightness temperature around 323 K (similar to the surface of 25142 Itokawa). Mid-IR emissivity spectra were collected for each sample at a surface temperature of 323 K, and reflectance spectra were collected in increments of 10 K, over the range 283 K to 373 K. Preliminary VNIR spectra show spreads similar to those seen in Hinrichs and Lucey (2002). Preliminary MIR emissivity spectra suggest that under asteroid surface conditions, the position of the Christiansen feature shifts to shorter wavelengths and emissivity is lower in the Reststrahlen bands when compared to spectra measured under terrestrial conditions. Experimental studies such as this one will enhance interpretation of current and future planetary remote sensing data sets. This work is the beginning of an effort to develop a comprehensive spectral library of materials relevant to airless bodies and future missions such as OSIRIS-REx and Hayabusa 2.

BinMag: Widget for comparing stellar observed with theoretical spectra

NASA Astrophysics Data System (ADS)

Kochukhov, O.

2018-05-01

BinMag examines theoretical stellar spectra computed with Synth/SynthMag/Synmast/Synth3/SME spectrum synthesis codes and compare them to observations. An IDL widget program, BinMag applies radial velocity shift and broadening to the theoretical spectra to account for the effects of stellar rotation, radial-tangential macroturbulence, instrumental smearing. The code can also simulate spectra of spectroscopic binary stars by appropriate coaddition of two synthetic spectra. Additionally, BinMag can be used to measure equivalent width, fit line profile shapes with analytical functions, and to automatically determine radial velocity and broadening parameters. BinMag interfaces with the Synth3 (ascl:1212.010) and SME (ascl:1202.013) codes, allowing the user to determine chemical abundances and stellar atmospheric parameters from the observed spectra.

Reactive molecular dynamics of network polymers: Generation, characterization and mechanical properties

NASA Astrophysics Data System (ADS)

Shankar, Chandrashekar

The goal of this research was to gain a fundamental understanding of the properties of networks created by the ring opening metathesis polymerization (ROMP) of dicyclopentadiene (DCPD) used in self-healing materials. To this end we used molecular simulation methods to generate realistic structures of DCPD networks, characterize their structures, and determine their mechanical properties. Density functional theory (DFT) calculations, complemented by structural information derived from molecular dynamics simulations were used to reconstruct experimental Raman spectra and differential scanning calorimetry (DSC) data. We performed coarse-grained simulations comparing networks generated via the ROMP reaction process and compared them to those generated via a RANDOM process, which led to the fundamental realization that the polymer topology has a unique influence on the network properties. We carried out fully atomistic simulations of DCPD using a novel algorithm for recreating ROMP reactions of DCPD molecules. Mechanical properties derived from these atomistic networks are in excellent agreement with those obtained from coarse-grained simulations in which interactions between nodes are subject to angular constraints. This comparison provides self-consistent validation of our simulation results and helps to identify the level of detail necessary for the coarse-grained interaction model. Simulations suggest networks can classified into three stages: fluid-like, rubber-like or glass-like delineated by two thresholds in degree of reaction alpha: The onset of finite magnitudes for the Young's modulus, alphaY, and the departure of the Poisson ration from 0.5, alphaP. In each stage the polymer exhibits a different predominant mechanical response to deformation. At low alpha < alphaY it flows. At alpha Y < alpha < alphaP the response is entropic with no change in internal energy. At alpha > alphaP the response is enthalpic change in internal energy. We developed graph theory-based network characterizations to correlate between network topology and the simulated mechanical properties. (1) Eigenvector centrality (2) Graph fractal dimension, (3) Fiedler partitioning, and (4) Cross-link fraction (Q3+Q4). Of these quantities, the Fiedler partition is the best characteristic for the prediction of Young's Modulus. The new computational tools developed in this research are of great fundamental and practical interest.

Seismic site coefficients and acceleration design response spectra based on conditions in South Carolina : final report.

DOT National Transportation Integrated Search

2014-11-15

The simplified procedure in design codes for determining earthquake response spectra involves : estimating site coefficients to adjust available rock accelerations to site accelerations. Several : investigators have noted concerns with the site coeff...

SU-F-T-217: A Comprehensive Monte-Carlo Study of Out-Of-Field Secondary Neutron Spectra in a Scanned-Beam Proton Therapy Treatment Room

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

Englbrecht, F; Parodi, K; Trinkl, S

2016-06-15

Purpose: To simulate secondary neutron radiation-fields produced at different positions during phantom irradiation inside a scanning proton therapy gantry treatment room. Further, to identify origin, energy distribution and angular emission as function of proton beam energy. Methods: GEANT4 and FLUKA Monte-Carlo codes were used to model the relevant parts of the treatment room in a gantry-equipped pencil beam scanning proton therapy facility including walls, floor, metallic gantry-components, patient table and the homogeneous PMMA target. The proton beams were modeled based on experimental beam ranges in water and spot shapes in air. Neutron energy spectra were simulated at 0°, 45°, 90°more » and 135° relative to the beam axis at 2m distance from isocenter, as well as 11×11 cm2 fields for 75MeV, 140MeV, 200MeV and for 118MeV with 5cm PMMA range-shifter. The total neutron energy distribution was recorded for these four positions and proton energies. Additionally, the room-components generating secondary neutrons in the room and their contributions to the total spectrum were identified and quantified. Results: FLUKA and GEANT4 simulated neutron spectra showed good general agreement in the whole energy range of 10{sup −}9 to 10{sup 2} MeV. Comparison of measured spectra with the simulated contributions of the various room components helped to limit the complexity of the room model, by identifying the dominant contributions to the secondary neutron spectrum. The iron of the bending magnet and counterweight were identified as sources of secondary evaporation-neutrons, which were lacking in simplified room models. Conclusion: Thorough Monte-Carlo simulations have been performed to complement Bonner-sphere spectrometry measurements of secondary neutrons in a clinical proton therapy treatment room. Such calculations helped disentangling the origin of secondary neutrons and their dominant contributions to measured spectra, besides providing a useful validation of widely used Monte-Carlo packages in comparison to experimental data. Cluster of Excellence of the German Research Foundation (DFG) “Munich-Centre for Advanced Photonics (MAP)”.« less

Consequences for sun protection factors when solar simulator spectra deviate from the spectrum of the sun.

PubMed

Uhlmann, B; Mann, T; Gers-Barlag, H; Alert, D; Sauermann, G

1996-02-01

Synopsis The sun protection factor (SPF) of two products, one with an expected SPF of 4 and another with an expected SPF of 15 were determined, using two solar simulators: Multiport Solar UV Simulator (xenon, Solar Light, Philadelphia, PA, USA), and Supersun 5000 (metal halide, Mutzhas, Munich, Germany). The mean SPFs using the Multiport were: 4.8 for the low SPF product and 19.4 for the high SPF one. The results using the Supersun were lower: 2.6 for the low SPF product and 7.2 for the high SPF one. Relative emission spectra of the two sources were recorded using a fluorescence spectrophotometer in bioluminescence mode. Efficacy spectra were calculated and compared with the corresponding spectrum of natural sunlight. It was evident that the spectral power of the xenon source is too high in the UVB, leading to overestimation of SPFs, whereas the Supersun irradiator emits too much in the UVA, resulting in too low SPFs. Heat effects and photodegradation of UV filters are discussed as further possible reasons for the discrepancies between the experimentally determined SPFs. Our results confirm a recent publication about theoretical SPFs, calculated with emission spectra of a xenon source and spectra of the sun at different elevation angles, where the authors provide evidence that in natural sunlight the contribution of UVA to total UV radiation is twice as high as in a xenon source. This may contribute to an understanding of why sunscreens tested according to the FDA method (xenon sources) often yield higher SPFs than those obtained from European testing procedures.

Modeling the Proton Radiation Belt With Van Allen Probes Relativistic Electron-Proton Telescope Data

NASA Technical Reports Server (NTRS)

Kanekal, S. G.; Li, X.; Baker, D. N.; Selesnick, R. S.; Hoxie, V. C.

2018-01-01

An empirical model of the proton radiation belt is constructed from data taken during 2013-2017 by the Relativistic Electron-Proton Telescopes on the Van Allen Probes satellites. The model intensity is a function of time, kinetic energy in the range 18-600 megaelectronvolts, equatorial pitch angle, and L shell of proton guiding centers. Data are selected, on the basis of energy deposits in each of the nine silicon detectors, to reduce background caused by hard proton energy spectra at low L. Instrument response functions are computed by Monte Carlo integration, using simulated proton paths through a simplified structural model, to account for energy loss in shielding material for protons outside the nominal field of view. Overlap of energy channels, their wide angular response, and changing satellite orientation require the model dependencies on all three independent variables be determined simultaneously. This is done by least squares minimization with a customized steepest descent algorithm. Model uncertainty accounts for statistical data error and systematic error in the simulated instrument response. A proton energy spectrum is also computed from data taken during the 8 January 2014 solar event, to illustrate methods for the simpler case of an isotropic and homogeneous model distribution. Radiation belt and solar proton results are compared to intensities computed with a simplified, on-axis response that can provide a good approximation under limited circumstances.

Modeling the Proton Radiation Belt With Van Allen Probes Relativistic Electron-Proton Telescope Data

NASA Astrophysics Data System (ADS)

Selesnick, R. S.; Baker, D. N.; Kanekal, S. G.; Hoxie, V. C.; Li, X.

2018-01-01

An empirical model of the proton radiation belt is constructed from data taken during 2013-2017 by the Relativistic Electron-Proton Telescopes on the Van Allen Probes satellites. The model intensity is a function of time, kinetic energy in the range 18-600 MeV, equatorial pitch angle, and L shell of proton guiding centers. Data are selected, on the basis of energy deposits in each of the nine silicon detectors, to reduce background caused by hard proton energy spectra at low L. Instrument response functions are computed by Monte Carlo integration, using simulated proton paths through a simplified structural model, to account for energy loss in shielding material for protons outside the nominal field of view. Overlap of energy channels, their wide angular response, and changing satellite orientation require the model dependencies on all three independent variables be determined simultaneously. This is done by least squares minimization with a customized steepest descent algorithm. Model uncertainty accounts for statistical data error and systematic error in the simulated instrument response. A proton energy spectrum is also computed from data taken during the 8 January 2014 solar event, to illustrate methods for the simpler case of an isotropic and homogeneous model distribution. Radiation belt and solar proton results are compared to intensities computed with a simplified, on-axis response that can provide a good approximation under limited circumstances.

Contribution of large scale coherence to wind turbine power: A large eddy simulation study in periodic wind farms

NASA Astrophysics Data System (ADS)

Chatterjee, Tanmoy; Peet, Yulia T.

2018-03-01

Length scales of eddies involved in the power generation of infinite wind farms are studied by analyzing the spectra of the turbulent flux of mean kinetic energy (MKE) from large eddy simulations (LES). Large-scale structures with an order of magnitude bigger than the turbine rotor diameter (D ) are shown to have substantial contribution to wind power. Varying dynamics in the intermediate scales (D -10 D ) are also observed from a parametric study involving interturbine distances and hub height of the turbines. Further insight about the eddies responsible for the power generation have been provided from the scaling analysis of two-dimensional premultiplied spectra of MKE flux. The LES code is developed in a high Reynolds number near-wall modeling framework, using an open-source spectral element code Nek5000, and the wind turbines have been modelled using a state-of-the-art actuator line model. The LES of infinite wind farms have been validated against the statistical results from the previous literature. The study is expected to improve our understanding of the complex multiscale dynamics in the domain of large wind farms and identify the length scales that contribute to the power. This information can be useful for design of wind farm layout and turbine placement that take advantage of the large-scale structures contributing to wind turbine power.

Model and parametric uncertainty in source-based kinematic models of earthquake ground motion

USGS Publications Warehouse

Hartzell, Stephen; Frankel, Arthur; Liu, Pengcheng; Zeng, Yuehua; Rahman, Shariftur

2011-01-01

Four independent ground-motion simulation codes are used to model the strong ground motion for three earthquakes: 1994 Mw 6.7 Northridge, 1989 Mw 6.9 Loma Prieta, and 1999 Mw 7.5 Izmit. These 12 sets of synthetics are used to make estimates of the variability in ground-motion predictions. In addition, ground-motion predictions over a grid of sites are used to estimate parametric uncertainty for changes in rupture velocity. We find that the combined model uncertainty and random variability of the simulations is in the same range as the variability of regional empirical ground-motion data sets. The majority of the standard deviations lie between 0.5 and 0.7 natural-log units for response spectra and 0.5 and 0.8 for Fourier spectra. The estimate of model epistemic uncertainty, based on the different model predictions, lies between 0.2 and 0.4, which is about one-half of the estimates for the standard deviation of the combined model uncertainty and random variability. Parametric uncertainty, based on variation of just the average rupture velocity, is shown to be consistent in amplitude with previous estimates, showing percentage changes in ground motion from 50% to 300% when rupture velocity changes from 2.5 to 2.9 km/s. In addition, there is some evidence that mean biases can be reduced by averaging ground-motion estimates from different methods.

Non-destructive Assay Measurements Using the RPI Lead Slowing Down Spectrometer

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

Becker, Bjorn; Weltz, Adam; Kulisek, Jonathan A.

2013-10-01

The use of a Lead Slowing-Down Spectrometer (LSDS) is consid- ered as a possible option for non-destructive assay of fissile material of used nuclear fuel. The primary objective is to quantify the 239Pu and 235U fissile content via a direct measurement, distinguishing them through their characteristic fission spectra in the LSDS. In this pa- per, we present several assay measurements performed at the Rensse- laer Polytechnic Institute (RPI) to demonstrate the feasibility of such a method and to provide benchmark experiments for Monte Carlo cal- culations of the assay system. A fresh UOX fuel rod from the RPI Criticality Researchmore » Facility, a 239PuBe source and several highly en- riched 235U discs were assayed in the LSDS. The characteristic fission spectra were measured with 238U and 232Th threshold fission cham- bers, which are only sensitive to fission neutron with energy above the threshold. Despite the constant neutron and gamma background from the PuBe source and the intense interrogation neutron flux, the LSDS system was able to measure the characteristic 235U and 239Pu responses. All measurements were compared to Monte Carlo simula- tions. It was shown that the available simulation tools and models are well suited to simulate the assay, and that it is possible to calculate the absolute count rate in all investigated cases.« less

A strategy to complete databases with parameters of refined line shapes and its test for CO in He, Ar and Kr

NASA Astrophysics Data System (ADS)

Ngo, N. H.; Hartmann, J.-M.

2017-12-01

We propose a strategy to generate parameters of the Hartmann-Tran profile (HTp) by simultaneously using first principle calculations and broadening coefficients deduced from Voigt/Lorentz fits of experimental spectra. We start from reference absorptions simulated, at pressures between 10 and 950 Torr, using the HTp with parameters recently obtained from high quality experiments for the P(1) and P(17) lines of the 3-0 band of CO in He, Ar and Kr. Using requantized Classical Molecular Dynamics Simulations (rCMDS), we calculate spectra under the same conditions. We then correct them using a single parameter deduced from Lorentzian fits of both reference and calculated absorptions at a single pressure. The corrected rCMDS spectra are then simultaneously fitted using the HTp, yielding the parameters of this model and associated spectra. Comparisons between the retrieved and input (reference) HTp parameters show a quite satisfactory agreement. Furthermore, differences between the reference spectra and those computed with the HT model fitted to the corrected-rCMDS predictions are much smaller than those obtained with a Voigt line shape. Their full amplitudes are in most cases smaller than 1%, and often below 0.5%, of the peak absorption. This opens the route to completing spectroscopic databases using calculations and the very numerous broadening coefficients available from Voigt fits of laboratory spectra.

Interrelating meteorite and asteroid spectra at UV-Vis-NIR wavelengths using novel multiple-scattering methods

NASA Astrophysics Data System (ADS)

Martikainen, Julia; Penttilä, Antti; Gritsevich, Maria; Muinonen, Karri

2017-10-01

Asteroids have remained mostly the same for the past 4.5 billion years, and provide us information on the origin, evolution and current state of the Solar System. Asteroids and meteorites can be linked by matching their respective reflectance spectra. This is difficult, because spectral features depend strongly on the surface properties, and meteorite surfaces are free of regolith dust present in asteroids. Furthermore, asteroid surfaces experience space weathering which affects their spectral features.We present a novel simulation framework for assessing the spectral properties of meteorites and asteroids and matching their reflectance spectra. The simulations are carried out by utilizing a light-scattering code that takes inhomogeneous waves into account and simulates light scattering by Gaussian-random-sphere particles large compared to the wavelength of the incident light. The code uses incoherent input and computes phase matrices by utilizing incoherent scattering matrices. Reflectance spectra are modeled by combining olivine, pyroxene, and iron, the most common materials that dominate the spectral features of asteroids and meteorites. Space weathering is taken into account by adding nanoiron into the modeled asteroid spectrum. The complex refractive indices needed for the simulations are obtained from existing databases, or derived using an optimization that utilizes our ray-optics code and the measured spectrum of the material.We demonstrate our approach by applying it to the reflectance spectrum of (4) Vesta and the reflectance spectrum of the Johnstown meteorite measured with the University of Helsinki integrating-sphere UV-Vis-NIR spectrometer.Acknowledgments. The research is funded by the ERC Advanced Grant No. 320773 (SAEMPL).

The use of triangle diagram in the detection of explosive and illicit drugs

NASA Astrophysics Data System (ADS)

Sudac, Davorin; Baricevic, Martina; Obhodas, Jasmina; Franulovic, Andrej; Valkovic, Vladivoj

2010-04-01

A tagged neutron inspection system has been used for the detection of explosive and illicite drugs. Simulant of the RDX explosive was measured in different environments and its gamma ray spectra were compared with the gamma ray spectra of benign materials like paper, sugar and rise. "Fingerprint" of the RDX simulant was found by detecting the nitrogen as well as by making the triangle plot which coordinates show the carbon and oxygen content and density. Density was obtained by measuring the intensity of the transmited tagged neutrons. Hence, the presence of the simulant can be confirmed by using two different methods. The possibility of using the triangle plot for detection of illicit drugs like heroin, cocain and marihuana is also discused.

Single-particle aerosol mass spectrometry for the detection and identification of chemical warfare agent simulants.

PubMed

Martin, Audrey N; Farquar, George R; Frank, Matthias; Gard, Eric E; Fergenson, David P

2007-08-15

Single-particle aerosol mass spectrometry (SPAMS) was used for the real-time detection of liquid nerve agent simulants. A total of 1000 dual-polarity time-of-flight mass spectra were obtained for micrometer-sized single particles each of dimethyl methyl phosphonate, diethyl ethyl phosphonate, diethyl phosphoramidate, and diethyl phthalate using laser fluences between 0.58 and 7.83 nJ/microm2, and mass spectral variation with laser fluence was studied. The mass spectra obtained allowed identification of single particles of the chemical warfare agent (CWA) simulants at each laser fluence used although lower laser fluences allowed more facile identification. SPAMS is presented as a promising real-time detection system for the presence of CWAs.

Adding computationally efficient realism to Monte Carlo turbulence simulation

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1985-01-01

Frequently in aerospace vehicle flight simulation, random turbulence is generated using the assumption that the craft is small compared to the length scales of turbulence. The turbulence is presumed to vary only along the flight path of the vehicle but not across the vehicle span. The addition of the realism of three-dimensionality is a worthy goal, but any such attempt will not gain acceptance in the simulator community unless it is computationally efficient. A concept for adding three-dimensional realism with a minimum of computational complexity is presented. The concept involves the use of close rational approximations to irrational spectra and cross-spectra so that systems of stable, explicit difference equations can be used to generate the turbulence.

Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques.

PubMed

Singh, Gurpreet; Mohanty, B P; Saini, G S S

2016-02-15

Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide. Copyright © 2015 Elsevier B.V. All rights reserved.

The Martian atmospheric planetary boundary layer stability, fluxes, spectra, and similarity

NASA Technical Reports Server (NTRS)

Tillman, James E.

1994-01-01

This is the first analysis of the high frequency data from the Viking lander and spectra of wind, in the Martian atmospheric surface layer, along with the diurnal variation of the height of the mixed surface layer, are calculated for the first time for Mars. Heat and momentum fluxes, stability, and z(sub O) are estimated for early spring, from a surface temperature model and from Viking Lander 2 temperatures and winds at 44 deg N, using Monin-Obukhov similarity theory. The afternoon maximum height of the mixed layer for these seasons and conditions is estimated to lie between 3.6 and 9.2 km. Estimations of this height is of primary importance to all models of the boundary layer and Martian General Circulation Models (GCM's). Model spectra for two measuring heights and three surface roughnesses are calculated using the depth of the mixed layer, and the surface layer parameters and flow distortion by the lander is also taken into account. These experiments indicate that z(sub O), probably lies between 1.0 and 3.0 cm, and most likely is closer to 1.0 cm. The spectra are adjusted to simulate aliasing and high frequency rolloff, the latter caused both by the sensor response and the large Kolmogorov length on Mars. Since the spectral models depend on the surface parameters, including the estimated surface temperature, their agreement with the calculated spectra indicates that the surface layer estimates are self consistent. This agreement is especially noteworthy in that the inertial subrange is virtually absent in the Martian atmosphere at this height, due to the large Kolmogorov length scale. These analyses extend the range of applicability of terrestrial results and demonstrate that it is possible to estimate the effects of severe aliasing of wind measurements, to produce a models which agree well with the measured spectra. The results show that similarity theory developed for Earth applies to Mars, and that the spectral models are universal.

Reanalysis of Mariner 9 UV spectrometer data for ozone, cloud, and dust abundances, and their interaction over climate timescales

NASA Technical Reports Server (NTRS)

Lindner, Bernhard Lee

1992-01-01

Research activities to date are discussed. Selected Mariner 9 UV spectra were obtained. Radiative transfer models were updated and then exercised to simulate spectra. Simulated and observed spectra compare favorably. It is noted that large amounts of ozone are currently not retrieved with reflectance spectroscopy, raising large doubts about earlier published ozone abundances. As these published abundances have been used as a benchmark for all theoretical photochemical models of Mars, this deserves further exploration. Three manuscripts were published, and one is in review. Papers were presented and published at three conferences, and are planned for five more conferences in the next six months. The research plan for the next reporting period is discussed and involves continuing studies of reflectance spectroscopy, further examination of Mariner 9 data, and climate change studies of ozone.

Binaural Simulation Experiments in the NASA Langley Structural Acoustics Loads and Transmission Facility

NASA Technical Reports Server (NTRS)

Grosveld, Ferdinand W.; Silcox, Richard (Technical Monitor)

2001-01-01

A location and positioning system was developed and implemented in the anechoic chamber of the Structural Acoustics Loads and Transmission (SALT) facility to accurately determine the coordinates of points in three-dimensional space. Transfer functions were measured between a shaker source at two different panel locations and the vibrational response distributed over the panel surface using a scanning laser vibrometer. The binaural simulation test matrix included test runs for several locations of the measuring microphones, various attitudes of the mannequin, two locations of the shaker excitation and three different shaker inputs including pulse, broadband random, and pseudo-random. Transfer functions, auto spectra, and coherence functions were acquired for the pseudo-random excitation. Time histories were acquired for the pulse and broadband random input to the shaker. The tests were repeated with a reflective surface installed. Binary data files were converted to universal format and archived on compact disk.

Computational infrared and two-dimensional infrared photon echo spectroscopy of both wild-type and double mutant myoglobin-CO proteins.

PubMed

Choi, Jun-Ho; Kwak, Kyung-Won; Cho, Minhaeng

2013-12-12

The CO stretching mode of both wild-type and double mutant ( T67R / S92D ) MbCO (carbonmonoxymyoglobin) proteins is an ideal infrared (IR) probe for studying the local electrostatic environment inside the myoglobin heme pocket. Recently, to elucidate the conformational switching dynamics between two distinguishable states, extensive IR absorption, IR pump-probe, and two-dimensional (2D) IR spectroscopic studies for various mutant MbCO's have been performed by the Fayer group. They showed that the 2D IR spectroscopy of the double mutant, which has a peroxidase enzyme activity, reveals a rapid chemical exchange between two distinct states, whereas that of the wild-type does not. Despite the fact that a few simulation studies on these systems were already performed and reported, such complicated experimental results have not been fully reproduced nor described in terms of conformational state-to-state transition processes. Here, we first develop a distributed vibrational solvatochromic charge model for describing the CO stretch frequency shift reflecting local electric potential changes. Then, by carrying out molecular dynamic simulations of the two MbCO's and examining their CO frequency trajectories, it becomes possible to identify a proper reaction coordinate consisting of His64 imidazole ring rotation and its distance to the CO ligand. From the 2D surfaces of the resulting potential of mean forces, the spectroscopically distinguished A1 and A3 states of the wild-type as well as two more substates of the double mutant are identified and their vibrational frequencies and distributions are separately examined. Our simulated IR absorption and 2D IR spectra of the two MbCO's are directly compared with the previous experimental results reported by the Fayer group. The chemical exchange rate constants extracted from the two-state kinetic analyses of the simulated 2D IR spectra are in excellent agreement with the experimental values. On the basis of the quantitative agreement between the simulated spectra and experimental ones, we further examine the conformational differences in the heme pockets of the two proteins and show that the double mutation, T67R / S92D , suppresses the A1 population, restricts the imidazole ring rotation, and increases hydrogen-bond strength between the imidazole Nε-H and the oxygen atom of the CO ligand. It is believed that such delicate change of distal His64 imidazole ring dynamics induced by the double mutation may be responsible for its enhanced peroxidase catalytic activity as compared to the wild-type myoglobin.

Observation of Gigawatt-Class THz Pulses from a Compact Laser-Driven Particle Accelerator

NASA Astrophysics Data System (ADS)

Gopal, A.; Herzer, S.; Schmidt, A.; Singh, P.; Reinhard, A.; Ziegler, W.; Brömmel, D.; Karmakar, A.; Gibbon, P.; Dillner, U.; May, T.; Meyer, H.-G.; Paulus, G. G.

2013-08-01

We report the observation of subpicosecond terahertz (T-ray) pulses with energies ≥460μJ from a laser-driven ion accelerator, thus rendering the peak power of the source higher even than that of state-of-the-art synchrotrons. Experiments were performed with intense laser pulses (up to 5×1019W/cm2) to irradiate thin metal foil targets. Ion spectra measured simultaneously showed a square law dependence of the T-ray yield on particle number. Two-dimensional particle-in-cell simulations show the presence of transient currents at the target rear surface which could be responsible for the strong T-ray emission.

Responses of the Jovian Atmosphere to Cometary Particles and Photon Impacts

NASA Technical Reports Server (NTRS)

Dalgarno, A.

1998-01-01

Spectra of soft x-ray and EUV emissions of oxygen ions, precipitating into the Jovian atmosphere, are calculated, taking into account the dynamical character of the energy and charge distributions of the ions as they propagate. Monte-Carlo simulations are performed using experimental and theoretical cross sections of ion collisions with the atmospheric gases. The numbers of x-ray and EUV photons produced per precipitating oxygen ion are calculated as functions of the initial ion energy and charge. The energy and charge distribution functions are used to evaluate the intensities of characteristic x-ray and EUV spectral emission lines of oxygen ions in the Jovian aurora.

Computational Design of Tunable UV-Vis-IR Filters Based on Silver Nanoparticle Arrays

NASA Astrophysics Data System (ADS)

Waters, Michael; Shi, Guangsha; Kioupakis, Emmanouil

We propose design strategies to develop selective optical filters in the UV-Vis-IR spectrum using the surface plasmon response of silver nanoparticle arrays. Our finite-difference time-domain simulations allow us to rapidly evaluate many nanostructures comprising simple geometries while varying their shape, height, width, and spacing. Our results allow us to identify trends in the filtering spectra as well as the relative amount of absorption and reflection. Optical filtering with nanoparticles is applicable to any transparent substrate and can be easily adapted to existing manufacturing processes while keeping the total cost of materials low. This work was supported by Guardian Industries Corp.

Solar Energetic Particle Spectrum on 2006 December 13 Determined by IceTop

NASA Astrophysics Data System (ADS)

Abbasi, R.; Ackermann, M.; Adams, J.; Ahlers, M.; Ahrens, J.; Andeen, K.; Auffenberg, J.; Bai, X.; Baker, M.; Baret, B.; Barwick, S. W.; Bay, R.; Bazo Alba, J. L.; Beattie, K.; Becka, T.; Becker, J. K.; Becker, K. H.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Bieber, J. W.; Blaufuss, E.; Boersma, D. J.; Bohm, C.; Bolmont, J.; Böser, S.; Botner, O.; Braun, J.; Breder, D.; Burgess, T.; Castermans, T.; Chirkin, D.; Christy, B.; Clem, J.; Cowen, D. F.; D'Agostino, M. V.; Danninger, M.; Davour, A.; Day, C. T.; De Clercq, C.; Demirörs, L.; Depaepe, O.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; DeYoung, T.; Diaz-Velez, J. C.; Dreyer, J.; Dumm, J. P.; Duvoort, M. R.; Edwards, W. R.; Ehrlich, R.; Eisch, J.; Ellsworth, R. W.; Engdegaard, O.; Euler, S.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Filimonov, K.; Finley, C.; Foerster, M. M.; Fox, B. D.; Franckowiak, A.; Franke, R.; Gaisser, T. K.; Gallagher, J.; Ganugapati, R.; Gerhardt, L.; Gladstone, L.; Goldschmidt, A.; Goodman, J. A.; Gozzini, R.; Grant, D.; Griesel, T.; Gross, A.; Grullon, S.; Gunasingha, R. M.; Gurtner, M.; Ha, C.; Hallgren, A.; Halzen, F.; Han, K.; Hanson, K.; Hardtke, D.; Hardtke, R.; Hasegawa, Y.; Heise, J.; Helbing, K.; Hellwig, M.; Herquet, P.; Hickford, S.; Hill, G. C.; Hoffman, K. D.; Hoshina, K.; Hubert, D.; Hülss, J. P.; Hulth, P. O.; Hultqvist, K.; Hundertmark, S.; Imlay, R. L.; Inaba, M.; Ishihara, A.; Jacobsen, J.; Japaridze, G. S.; Johansson, H.; Joseph, J. M.; Kampert, K. H.; Kappes, A.; Karg, T.; Karle, A.; Kawai, H.; Kelley, J. L.; Kiryluk, J.; Kislat, F.; Klein, S. R.; Klepser, S.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kowalski, M.; Kowarik, T.; Krasberg, M.; Kuehn, K.; Kuwabara, T.; Labare, M.; Laihem, K.; Landsman, H.; Lauer, R.; Leich, H.; Leier, D.; Lucke, A.; Lundberg, J.; Lünemann, J.; Madsen, J.; Maruyama, R.; Mase, K.; Matis, H. S.; McParland, C. P.; Meagher, K.; Meli, A.; Merck, M.; Messarius, T.; Mészáros, P.; Miyamoto, H.; Mohr, A.; Montaruli, T.; Morse, R.; Movit, S. M.; Münich, K.; Nahnhauer, R.; Nam, J. W.; Niessen, P.; Nygren, D. R.; Odrowski, S.; Olivas, A.; Olivo, M.; Ono, M.; Panknin, S.; Patton, S.; Pérez de los Heros, C.; Petrovic, J.; Piegsa, A.; Pieloth, D.; Pohl, A. C.; Porrata, R.; Potthoff, N.; Pretz, J.; Price, P. B.; Przybylski, G. T.; Pyle, R.; Rawlins, K.; Razzaque, S.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Rizzo, A.; Robbins, W. J.; Rodrigues, J.; Roth, P.; Rothmaier, F.; Rott, C.; Roucelle, C.; Rutledge, D.; Ryckbosch, D.; Sander, H. G.; Sarkar, S.; Satalecka, K.; Schlenstedt, S.; Schmidt, T.; Schneider, D.; Schultz, O.; Seckel, D.; Semburg, B.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Silvestri, A.; Smith, A. J.; Song, C.; Spiczak, G. M.; Spiering, C.; Stanev, T.; Stezelberger, T.; Stokstad, R. G.; Stoufer, M. C.; Stoyanov, S.; Strahler, E. A.; Straszheim, T.; Sulanke, K. H.; Sullivan, G. W.; Swillens, Q.; Taboada, I.; Tarasova, O.; Tepe, A.; Ter-Antonyan, S.; Tilav, S.; Tluczykont, M.; Toale, P. A.; Tosi, D.; Turcan, D.; van Eijndhoven, N.; Vandenbroucke, J.; Van Overloop, A.; Viscomi, V.; Vogt, C.; Voigt, B.; Walck, C.; Waldenmaier, T.; Waldmann, H.; Walter, M.; Wendt, C.; Westerhoff, S.; Whitehorn, N.; Wiebusch, C. H.; Wiedemann, C.; Wikström, G.; Williams, D. R.; Wischnewski, R.; Wissing, H.; Woschnagg, K.; Xu, X. W.; Yodh, G.; Yoshida, S.

2008-12-01

On 2006 December 13 the IceTop air shower array at the South Pole detected a major solar particle event. By numerically simulating the response of the IceTop tanks, which are thick Cerenkov detectors with multiple thresholds deployed at high altitude with no geomagnetic cutoff, we determined the particle energy spectrum in the energy range 0.6-7.6 GeV. This is the first such spectral measurement using a single instrument with a well-defined viewing direction. We compare the IceTop spectrum and its time evolution with previously published results and outline plans for improved resolution of future solar particle spectra.

Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend

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

Imoto, Sho; Xantheas, Sotiris S.; Saito, Shinji

2013-07-28

Frequency fluctuations of the OH stretch and the HOH bend in liquid water are reported from the third-order response function evaluated using the TTM3-F potential for water. The simulated two-dimensional infrared (IR) spectra of the OH stretch are similar to previously reported theoretical results. The present study suggests that the frequency fluctuation of the HOH bend is faster than that of the OH stretch. The ultrafast loss of the frequency correlation of the HOH bend is due to the strong couplings with the OH stretch as well as the intermolecular hydrogen bond bend.

Vibrational Raman optical activity of 1-phenylethanol and 1-phenylethylamine: revisiting old friends.

PubMed

Kapitán, Josef; Johannessen, Christian; Bour, Petr; Hecht, Lutz; Barron, Laurence D

2009-01-01

The samples used for the first observations of vibrational Raman optical activity (ROA) in 1972, namely both enantiomers of 1-phenylethanol and 1-phenylethylamine, have been revisited using a modern commercial ROA instrument together with state-of-the-art ab initio calculations. The simulated ROA spectra reveal for the first time the vibrational origins of the first reported ROA signals, which comprised similar couplets in the alcohol and amine in the spectral range approximately 280-400 cm(-1). The results demonstrate how easy and routine ROA measurements have become, and how current ab initio quantum-chemical calculations are capable of simulating experimental ROA spectra quite closely provided sufficient averaging over accessible conformations is included. Assignment of absolute configuration is, inter alia, completely secure from results of this quality. Anharmonic corrections provided small improvements in the simulated Raman and ROA spectra. The importance of conformational averaging emphasized by this and previous related work provides the underlying theoretical background to ROA studies of dynamic aspects of chiral molecular and biomolecular structure and behavior. (c) 2009 Wiley-Liss, Inc.

A joint method to retrieve directional ocean wave spectra from SAR and wave spectrometer data

NASA Astrophysics Data System (ADS)

Ren, Lin; Yang, Jingsong; Zheng, Gang; Wang, Juan

2016-07-01

This paper proposes a joint method to simultaneously retrieve wave spectra at different scales from spaceborne Synthetic Aperture Radar (SAR) and wave spectrometer data. The method combines the output from the two different sensors to overcome retrieval limitations that occur in some sea states. The wave spectrometer sensitivity coefficient is estimated using an effective significant wave height (SWH), which is an average of SAR-derived and wave spectrometer-derived SWH. This averaging extends the area of the sea surface sampled by the nadir beam of the wave spectrometer to improve the accuracy of the estimated sensitivity coefficient in inhomogeneous sea states. Wave spectra are then retrieved from SAR data using wave spectrometer-derived spectra as first guess spectra to complement the short waves lost in SAR data retrieval. In addition, the problem of 180° ambiguity in retrieved spectra is overcome using SAR imaginary cross spectra. Simulated data were used to validate the joint method. The simulations demonstrated that retrieved wave parameters, including SWH, peak wave length (PWL), and peak wave direction (PWD), agree well with reference parameters. Collocated data from ENVISAT advanced SAR (ASAR), the airborne wave spectrometer STORM, the PHAROS buoy, and the European Centre for Medium-Range Weather Forecasting (ECMWF) were then used to verify the proposed method. Wave parameters retrieved from STORM and two ASAR images were compared to buoy and ECMWF wave data. Most of the retrieved parameters were comparable to reference parameters. The results of this study show that the proposed joint retrieval method could be a valuable complement to traditional methods used to retrieve directional ocean wave spectra, particularly in inhomogeneous sea states.

Characterization of signatures from organic compounds in CDA mass spectra of ice particles in Saturn's E-ring

NASA Astrophysics Data System (ADS)

Khawaja, Nozair; Postberg, Frank; Reviol, Rene; Srama, Ralf

2015-04-01

The major source of ice particles in Saturn's E-ring is Enceladus - a geological active moon of Saturn. Enceladus is emanating ice particles from its fractured south polar terrain (SPT), the so-called "Tiger Stripes". The source of Enceladus activity and many of the ice particles is a subsurface ocean. The Cosmic Dust Analyzer (CDA) onboard the Cassini spacecraft is sampling these icy particles and producing TOF mass spectra of cations of impinging particles [1]. Three compositional types of ice particles have been identified from CDA-mass spectra: (i) pure water ice (Type-1) (ii) organic rich (Type-2) (iii) salt rich (Type-3) [2][3]. These organic rich (Type-2) spectra are particularly abundant in the icy jets of Enceladus as we found out during the Cassini's Enceladus flybys (E17 and E18) in 2012 [4]. We present a compositional analysis of the CDA spectra of these organic rich icy grains sampled in the E ring. We have characterized hundreds of Type-2 spectra of impinging ice particles. These were recorded at different impact velocities causing different molecular fragmentation patterns observed in the mass spectra. We defined 3 typical impact speed intervals: (i) 4-7 km/s (ii) 8-11 km/s and (iii) 12-16km/s. Organic features best observed at slow (4-7 km/s) or at intermediate (8-11 km/s) impact velocity ranges. Several classes of organic rich spectra are identified. Classifying Type-2 spectra are according to their characteristic mass lines of possible organic species. We try to infer the composition of each class of organic rich spectra is inferred by using an experimental setup (IR-FL-MALDI) to simulate the CDA spectra of different compositional types. In the laboratory we have used infrared laser to disperse a micro-beam of a water solution [5]. The laser energy is adjusted to simulate different impact velocities of ice particles on the CDA. Four families of organic compounds including alcohols, fatty acids, amines and aromatic, with varying number of carbon atoms, have been measured and compared with the CDA Type-2 spectra. References [1] Srama, R. et.al.: The Cassini Cosmic Dust Analyzer, SSR, Vol. 114, 465 -- 518, 2004. [2] Postberg, F. et.al.: The E-ring in the vicinity of Enceladus II. Probing the moon's interior -- The composition of E-ring particles, Icarus, Vol. 193, 438 -- 454, 2008. [3] Postberg, F. et.al.: Sodium salts in E-ring ice grains from an ocean below the surface of Enceladus, Nature, Vol. 459, 1098 - 1101, 2009. [4] Khawaja, N. et.al.: Compositional differentiation of Enceladus' plume, EPSC, Vol. 9, 2014. [5] Reviol, R. et.al.: Simulation of TOF spectra from cosmic ice particles in the Laboratory by IR-FL-MALDI, EPSC, Vol. 7, 2012.

Silicon Drift Detector response function for PIXE spectra fitting

NASA Astrophysics Data System (ADS)

Calzolai, G.; Tapinassi, S.; Chiari, M.; Giannoni, M.; Nava, S.; Pazzi, G.; Lucarelli, F.

2018-02-01

The correct determination of the X-ray peak areas in PIXE spectra by fitting with a computer program depends crucially on accurate parameterization of the detector peak response function. In the Guelph PIXE software package, GUPIXWin, one of the most used PIXE spectra analysis code, the response of a semiconductor detector to monochromatic X-ray radiation is described by a linear combination of several analytical functions: a Gaussian profile for the X-ray line itself, and additional tail contributions (exponential tails and step functions) on the low-energy side of the X-ray line to describe incomplete charge collection effects. The literature on the spectral response of silicon X-ray detectors for PIXE applications is rather scarce, in particular data for Silicon Drift Detectors (SDD) and for a large range of X-ray energies are missing. Using a set of analytical functions, the SDD response functions were satisfactorily reproduced for the X-ray energy range 1-15 keV. The behaviour of the parameters involved in the SDD tailing functions with X-ray energy is described by simple polynomial functions, which permit an easy implementation in PIXE spectra fitting codes.

Measured Polarized Spectral Responsivity of JPSS J1 VIIRS Using the NIST T-SIRCUS

NASA Technical Reports Server (NTRS)

McIntire, Jeff; Young, James B.; Moyer, David; Waluschka, Eugene; Xiong, Xiaoxiong

2015-01-01

Recent pre-launch measurements performed on the Joint Polar Satellite System (JPSS) J1 Visible Infrared Imaging Radiometer Suite (VIIRS) using the National Institute of Standards and Technology (NIST) Traveling Spectral Irradiance and Radiance Responsivity Calibrations Using Uniform Sources (T-SIRCUS) monochromatic source have provided wavelength dependent polarization sensitivity for select spectral bands and viewing conditions. Measurements were made at a number of input linear polarization states (twelve in total) and initially at thirteen wavelengths across the bandpass (later expanded to seventeen for some cases). Using the source radiance information collected by an external monitor, a spectral responsivity function was constructed for each input linear polarization state. Additionally, an unpolarized spectral responsivity function was derived from these polarized measurements. An investigation of how the centroid, bandwidth, and detector responsivity vary with polarization state was weighted by two model input spectra to simulate both ground measurements as well as expected on-orbit conditions. These measurements will enhance our understanding of VIIRS polarization sensitivity, improve the design for future flight models, and provide valuable data to enhance product quality in the post-launch phase.

IceTop tank response to muons

NASA Astrophysics Data System (ADS)

Demirörs, L.; Beimforde, M.; Eisch, J.; Madsen, J.; Niessen, P.; Spiczak, G.M.; Stoyanov, S.; Tilav, S

The calibration of the surface air shower array of IceCube - IceTop is based on identifying and understanding the muon response of each IceTop tank. Special calibration runs are carried out throughout the year and are supplemented with austral season measurements with tagging telescope for vertical muons. The vertical equivalent muon (VEM) charge value of each tank is determined and monitored by keeping track of its variation with time and temperature. We also study muons that stop and decay in the tank. The energy spectrum of the electrons from muon decay (Michel spectrum) is well known with maximum energy of 53 MeV. This energy is usually deposited inside the tank and can also be used as a calibration tool. We use both these spectra and compare them to a Monte Carlo simulation to gain a better understanding of the tank properties.

Simulations of resonant Raman response in bundles of semiconductor carbon nanotubes

NASA Astrophysics Data System (ADS)

Roslyak, Oleksiy; Doorn, Stephen; Haroz, Erik; Duque, Juan; Crochet, Jared; Telg, Hagen; Hight Walker, Angela; Simpson, Jeffrey; Piryatinski, Andrei

This work is motivated by experimental study of resonant Raman response associated with E22 exciton state coupled to G+-mode vibrational mode in bundles of (6,5) semiconductor carbon nanotubes. In order to provide an insight into experimental data, we model Raman excitation spectra using our modified discrete dipole approximation (DDA) method. The calculations account for the exciton states polarized along and across the nanotube axis that are characterized by a small energy splitting. Strong polarization of the nanotubes forming the bundle results in the exciton state mixing whose spectroscopic signatures such as peaks positions, line widths, and depolarization ratio are calculated and compared to the experiment. Furthermore, the effects of the energy and structural disorder, as well as structural defects within the bundle are also examined and compared with the experimental data.

Efficient and optimized identification of generalized Maxwell viscoelastic relaxation spectra.

PubMed

Babaei, Behzad; Davarian, Ali; Pryse, Kenneth M; Elson, Elliot L; Genin, Guy M

2015-03-01

Viscoelastic relaxation spectra are essential for predicting and interpreting the mechanical responses of materials and structures. For biological tissues, these spectra must usually be estimated from viscoelastic relaxation tests. Interpreting viscoelastic relaxation tests is challenging because the inverse problem is expensive computationally. We present here an efficient algorithm that enables rapid identification of viscoelastic relaxation spectra. The algorithm was tested against trial data to characterize its robustness and identify its limitations and strengths. The algorithm was then applied to identify the viscoelastic response of reconstituted collagen, revealing an extensive distribution of viscoelastic time constants. Copyright © 2015 Elsevier Ltd. All rights reserved.

Foulant Analysis of Three RO Membranes Used in Treating Simulated Brackish Water of the Iraqi Marshes

PubMed Central

Sachit, Dawood Eisa; Veenstra, John N.

2017-01-01

In this work, three different types of Reverse Osmosis (RO) (Thin-Film Composite (SE), Cellulose Acetate (CE), and Polyamide (AD)) were used to perform foulant analysis (autopsy) study on the deposited materials from three different simulated brackish surface feed waters. The brackish surface water qualities represented the water quality in Iraqi marshes. The main foulants from the simulated feed waters were characterized by using Scanning Electron Microscope (SEM) images and Energy-Dispersive X-ray Spectroscopy (EDXS) spectra. The effect of feed water temperatures (37 °C and 11 °C) on the formation of the fouled material deposited on the membrane surface was examined in this study. Also, pretreatment by a 0.1 micron microfiltration (MF) membrane of the simulated feed water in advance of the RO membrane on the precipitated material on the membrane surface was investigated. Finally, Fourier Transform Infrared Spectroscopy (FTIR) analysis was used to identify the functional groups of the organic matter deposited on the RO membrane surfaces. The SEM images and EDSX spectra suggested that the fouled material was mainly organic matter, and the major crystal deposited on the RO membrane was calcium carbonate (CaCO3). The FTIR spectra of the fouled RO membranes suggested that the constituents of the fouled material included aliphatic and aromatic compounds. PMID:28406468

Caius: Synthetic Observations Using a Robust End-to-End Radiative Transfer Pipeline

NASA Astrophysics Data System (ADS)

Simeon Barrow, Kirk Stuart; Wise, John H.; O'Shea, Brian; Norman, Michael L.; Xu, Hao

2018-01-01

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 HII 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, Yggdrasil, 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, 2-D 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 (Xu et al. 2013). We also pay special attention to contributions from Population III stars and high-mass X-ray binaries and explore a direct-collapse black hole simulation (Aykutalp et al. 2014). Our resulting synthetic spectra show high variability between galactic halos with a strong dependence on stellar mass, viewing angle, metallicity, gas mass fraction, and formation history.

Simulation-Based Airframe Noise Prediction of a Full-Scale, Full Aircraft

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Fares, Ehab

2016-01-01

A previously validated computational approach applied to an 18%-scale, semi-span Gulfstream aircraft model was extended to the full-scale, full-span aircraft in the present investigation. The full-scale flap and main landing gear geometries used in the simulations are nearly identical to those flown on the actual aircraft. The lattice Boltzmann solver PowerFLOW® was used to perform time-accurate predictions of the flow field associated with this aircraft. The simulations were performed at a Mach number of 0.2 with the flap deflected 39 deg. and main landing gear deployed (landing configuration). Special attention was paid to the accurate prediction of major sources of flap tip and main landing gear noise. Computed farfield noise spectra for three selected baseline configurations (flap deflected 39 deg. with and without main gear extended, and flap deflected 0 deg. with gear deployed) are presented. The flap brackets are shown to be important contributors to the farfield noise spectra in the mid- to high-frequency range. Simulated farfield noise spectra for the baseline configurations, obtained using a Ffowcs Williams and Hawkings acoustic analogy approach, were found to be in close agreement with acoustic measurements acquired during the 2006 NASA-Gulfstream joint flight test of the same aircraft.

A program to generate simulated radioxenon beta–gamma data for concentration verification and validation and training exercises

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

McIntyre, Justin I.; Schrom, Brian T.; Cooper, Matthew W.

2016-03-08

Abstract Several hundred simulated radioxenon beta-gamma data files were developed to assist in evaluating the performance and results from radioxenon concentration calculation analysis at the International Data Center (IDC) and other National Data Centers (NDC). PNNL developed a Beta-Gamma Simulator (BGSim) that incorporated GEANT-modeled data sets from radioxenon decay chains, as well as functionality to use nuclear detector-acquired data sets to create new beta-gamma spectra with varying amounts of background, 133Xe, 131mXe, 133mXe, 135Xe, and 222Rn and its decay products. The program has been implemented on a web-based applications platform and allows the user to create very specific data setsmore » that incorporate most of the operational parameters for the current beta-gamma systems deployed in the International Monitoring System (IMS) and the On-site Inspection (OSI) equipment. After an initial beta-gamma simulations program was developed, additional uses began to be identified for the program output: training sets of two-dimensional spectra for data analysts at the IDC and other NDC, spectra for exercises such as the Integrated Field Exercise 2014 (IFE14) held in Jordan at the Dead Sea, and testing new analysis methods and algorithms« less

Measurement of neutron energy spectra for Eg=23.1 and 26.6 MeV mono-energetic photon induced reaction on natC using laser electron photon beam at NewSUBARU

NASA Astrophysics Data System (ADS)

Itoga, Toshiro; Nakashima, Hiroshi; Sanami, Toshiya; Namito, Yoshihito; Kirihara, Yoichi; Miyamoto, Shuji; Takemoto, Akinori; Yamaguchi, Masashi; Asano, Yoshihiro

2017-09-01

Photo-neutron energy spectra for Eg=23.1 and 26.6 MeV mono-energetic photons on natC were measured using laser Compton scattering facility at NewSUBARU BL01. The photon energy spectra were evaluated through measurements and simulations with collimator sizes and arrangements for the laser electron photon. The neutron energy spectra for the natC(g,xn) reaction were measured at 60 degrees in horizontal and 90 degrees in horizontal and vertical with respect to incident photon. The spectra show almost isotropic angular distribution and flat energy distribution from detection threshold to upper limit defined by reaction Q-value.

Space shuttle simulation model

NASA Technical Reports Server (NTRS)

Tatom, F. B.; Smith, S. R.

1980-01-01

The effects of atmospheric turbulence in both horizontal and near horizontal flight, during the return of the space shuttle, are important for determining design, control, and 'pilot-in-the-loop' effects. A nonrecursive model (based on von Karman spectra) for atmospheric turbulence along the flight path of the shuttle orbiter was developed which provides for simulation of instantaneous vertical and horizontal gusts at the vehicle center-of-gravity, and also for simulation of instantaneous gust gradients. Based on this model, the time series for both gusts and gust gradients were generated and stored on a series of magnetic tapes which are entitled shuttle simulation turbulence tapes (SSTT). The time series are designed to represent atmospheric turbulence from ground level to an altitude of 10,000 meters. The turbulence generation procedure is described as well as the results of validating the simulated turbulence. Conclusions and recommendations are presented and references cited. The tabulated one dimensional von Karman spectra and the results of spectral and statistical analyses of the SSTT are contained in the appendix.

Parametric models of reflectance spectra for dyed fabrics

NASA Astrophysics Data System (ADS)

Aiken, Daniel C.; Ramsey, Scott; Mayo, Troy; Lambrakos, Samuel G.; Peak, Joseph

2016-05-01

This study examines parametric modeling of NIR reflectivity spectra for dyed fabrics, which provides for both their inverse and direct modeling. The dye considered for prototype analysis is triarylamine dye. The fabrics considered are camouflage textiles characterized by color variations. The results of this study provide validation of the constructed parametric models, within reasonable error tolerances for practical applications, including NIR spectral characteristics in camouflage textiles, for purposes of simulating NIR spectra corresponding to various dye concentrations in host fabrics, and potentially to mixtures of dyes.

Polarization-Dependent Interference of Coherent Scattering from Orthogonal Dipole Moments of a Resonantly Excited Quantum Dot.

PubMed

Chen, Disheng; Lander, Gary R; Solomon, Glenn S; Flagg, Edward B

2017-01-20

Resonant photoluminescence excitation (RPLE) spectra of a neutral InGaAs quantum dot show unconventional line shapes that depend on the detection polarization. We characterize this phenomenon by performing polarization-dependent RPLE measurements and simulating the measured spectra with a three-level quantum model. The spectra are explained by interference between fields coherently scattered from the two fine structure split exciton states, and the measurements enable extraction of the steady-state coherence between the two exciton states.

Monte Carlo simulation of MOSFET dosimeter for electron backscatter using the GEANT4 code.

PubMed

Chow, James C L; Leung, Michael K K

2008-06-01

The aim of this study is to investigate the influence of the body of the metal-oxide-semiconductor field effect transistor (MOSFET) dosimeter in measuring the electron backscatter from lead. The electron backscatter factor (EBF), which is defined as the ratio of dose at the tissue-lead interface to the dose at the same point without the presence of backscatter, was calculated by the Monte Carlo simulation using the GEANT4 code. Electron beams with energies of 4, 6, 9, and 12 MeV were used in the simulation. It was found that in the presence of the MOSFET body, the EBFs were underestimated by about 2%-0.9% for electron beam energies of 4-12 MeV, respectively. The trend of the decrease of EBF with an increase of electron energy can be explained by the small MOSFET dosimeter, mainly made of epoxy and silicon, not only attenuated the electron fluence of the electron beam from upstream, but also the electron backscatter generated by the lead underneath the dosimeter. However, this variation of the EBF underestimation is within the same order of the statistical uncertainties as the Monte Carlo simulations, which ranged from 1.3% to 0.8% for the electron energies of 4-12 MeV, due to the small dosimetric volume. Such small EBF deviation is therefore insignificant when the uncertainty of the Monte Carlo simulation is taken into account. Corresponding measurements were carried out and uncertainties compared to Monte Carlo results were within +/- 2%. Spectra of energy deposited by the backscattered electrons in dosimetric volumes with and without the lead and MOSFET were determined by Monte Carlo simulations. It was found that in both cases, when the MOSFET body is either present or absent in the simulation, deviations of electron energy spectra with and without the lead decrease with an increase of the electron beam energy. Moreover, the softer spectrum of the backscattered electron when lead is present can result in a reduction of the MOSFET response due to stronger recombination in the SiO2 gate. It is concluded that the MOSFET dosimeter performed well for measuring the electron backscatter from lead using electron beams. The uncertainty of EBF determined by comparing the results of Monte Carlo simulations and measurements is well within the accuracy of the MOSFET dosimeter (< +/- 4.2%) provided by the manufacturer.

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

Zhang Hui; Zou Kang; Guo Shaohuan

A nanostructural drug-inorganic clay composite involving a pharmaceutically active compound captopril (Cpl) intercalated Mg-Al-layered double hydroxides (Cpl-LDHs) with Mg/Al molar ratio of 2.06 has been assembled by coprecipitation method. Powder X-ray diffraction (XRD), Fourier transform infrared spectra (FT-IR) and Raman spectra analysis indicate a successful intercalation of Cpl between the layers with a vertical orientation of Cpl disulphide-containing S-S linkage. SEM photo indicates that as-synthesized Cpl-LDHs possess compact and non-porous structure with approximately and linked elliptical shape particles of ca. 50 nm. TG-DTA analyses suggest that the thermal stability of intercalated organic species is largely enhanced due to host-guest interactionmore » involving the hydrogen bond compared to pure form before intercalation. The in vitro release studies show that both the release rate and release percentages markedly decrease with increasing pH from 4.60 to 7.45 due to possible change of release mechanism during the release process. The kinetic simulation for the release data, and XRD and FT-IR analyses for samples recovered from release media indicate that the dissolution mechanism is mainly responsible for the release behaviour of Cpl-LDHs at pH 4.60, while the ion-exchange one is responsible for that at pH 7.45. - Graphical abstract: Based on XRD, FT-IR and Raman spectra analyses, it is suggested that captopril (Cpl) exists as its disulphide metabolites in the interlayer of Mg-Al-LDHs via hydrogen bonding between guest carboxylate function and hydroxyl group of the host layers. A schematic supramolecular structure of Cpl intercalates involving a vertical orientation of Cpl disulphide-containing S-S bond between the layers with carboxylate anions pointing to both hydroxide layers is presented.« less

Hydrodynamical and Spectral Simulations of HMXB Winds

NASA Astrophysics Data System (ADS)

Mauche, Christopher W.; Liedahl, D. A.; Plewa, T.

2006-09-01

We describe the results of a research program to develop improved models of the X-ray spectra of cosmic sources such as X-ray binaries, CVs, and AGN in which UV line-driven mass flows are photoionized by an X-ray source. Work to date has focused on high-mass X-ray binaries (HMXBs) and on Vela X-1 in particular, for which there are high-quality Chandra HETG spectra in the archive. Our research program combines FLASH hydrodynamic calculations, XSTAR photoionization calculations, HULLAC atomic data, improved calculations of the line force multiplier, X-ray emission models appropriate to X-ray photoionized plasmas, and Monte Carlo radiation transport. We will present movies of the relevant physical quantities (density, temperature, ionization parameter, velocity) from a FLASH two-dimensional time-dependent simulation of Vela X-1, maps showing the emissivity distributions of the X-ray emission lines, and a preliminary comparison of the resulting synthetic spectra to the Chandra HETG spectra. This work was performed under the auspices of the U.S. Department of Energy by University of California, Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

Revisiting the Aqueous Solutions of Dimethyl Sulfoxide by Spectroscopy in the Mid- and Near-Infrared: Experiments and Car-Parrinello Simulations.

PubMed

Wallace, Victoria M; Dhumal, Nilesh R; Zehentbauer, Florian M; Kim, Hyung J; Kiefer, Johannes

2015-11-19

The infrared and near-infrared spectra of the aqueous solutions of dimethyl sulfoxide are revisited. Experimental and computational vibrational spectra are analyzed and compared. The latter are determined as the Fourier transformation of the velocity autocorrelation function of data obtained from Car-Parrinello molecular dynamics simulations. The experimental absorption spectra are deconvolved, and the excess spectra are determined. The two-dimensional excess contour plot provides a means of visualizing and identifying spectral regions and concentration ranges exhibiting nonideal behavior. In the binary mixtures, the analysis of the SO stretching band provides a semiquantitative picture of the formation and dissociation of hydrogen-bonded DMSO-water complexes. A maximum concentration of these clusters is found in the equimolar mixture. At high DMSO concentration, the formation of rather stable 3DMSO:1water complexes is suggested. The formation of 1DMSO:2water clusters, in which the water oxygen atoms interact with the sulfoxide methyl groups, is proposed as a possible reason for the marked depression of the freezing temperature at the eutectic point.

Kohonen and counterpropagation neural networks applied for mapping and interpretation of IR spectra.

PubMed

Novic, Marjana

2008-01-01

The principles of learning strategy of Kohonen and counterpropagation neural networks are introduced. The advantages of unsupervised learning are discussed. The self-organizing maps produced in both methods are suitable for a wide range of applications. Here, we present an example of Kohonen and counterpropagation neural networks used for mapping, interpretation, and simulation of infrared (IR) spectra. The artificial neural network models were trained for prediction of structural fragments of an unknown compound from its infrared spectrum. The training set contained over 3,200 IR spectra of diverse compounds of known chemical structure. The structure-spectra relationship was encompassed by the counterpropagation neural network, which assigned structural fragments to individual compounds within certain probability limits, assessed from the predictions of test compounds. The counterpropagation neural network model for prediction of fragments of chemical structure is reversible, which means that, for a given structural domain, limited to the training data set in the study, it can be used to simulate the IR spectrum of a chemical defined with a set of structural fragments.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores.

PubMed

Law, Y K; Hassanali, A A

2018-03-14

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

NASA Astrophysics Data System (ADS)

Law, Y. K.; Hassanali, A. A.

2018-03-01

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

Automated isotope identification algorithm using artificial neural networks

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

Kamuda, Mark; Stinnett, Jacob; Sullivan, Clair

There is a need to develop an algorithm that can determine the relative activities of radio-isotopes in a large dataset of low-resolution gamma-ray spectra that contains a mixture of many radio-isotopes. Low-resolution gamma-ray spectra that contain mixtures of radio-isotopes often exhibit feature over-lap, requiring algorithms that can analyze these features when overlap occurs. While machine learning and pattern recognition algorithms have shown promise for the problem of radio-isotope identification, their ability to identify and quantify mixtures of radio-isotopes has not been studied. Because machine learning algorithms use abstract features of the spectrum, such as the shape of overlapping peaks andmore » Compton continuum, they are a natural choice for analyzing radio-isotope mixtures. An artificial neural network (ANN) has be trained to calculate the relative activities of 32 radio-isotopes in a spectrum. Furthermore, the ANN is trained with simulated gamma-ray spectra, allowing easy expansion of the library of target radio-isotopes. In this paper we present our initial algorithms based on an ANN and evaluate them against a series measured and simulated spectra.« less

Automated isotope identification algorithm using artificial neural networks

DOE PAGES

Kamuda, Mark; Stinnett, Jacob; Sullivan, Clair

2017-04-12

There is a need to develop an algorithm that can determine the relative activities of radio-isotopes in a large dataset of low-resolution gamma-ray spectra that contains a mixture of many radio-isotopes. Low-resolution gamma-ray spectra that contain mixtures of radio-isotopes often exhibit feature over-lap, requiring algorithms that can analyze these features when overlap occurs. While machine learning and pattern recognition algorithms have shown promise for the problem of radio-isotope identification, their ability to identify and quantify mixtures of radio-isotopes has not been studied. Because machine learning algorithms use abstract features of the spectrum, such as the shape of overlapping peaks andmore » Compton continuum, they are a natural choice for analyzing radio-isotope mixtures. An artificial neural network (ANN) has be trained to calculate the relative activities of 32 radio-isotopes in a spectrum. Furthermore, the ANN is trained with simulated gamma-ray spectra, allowing easy expansion of the library of target radio-isotopes. In this paper we present our initial algorithms based on an ANN and evaluate them against a series measured and simulated spectra.« less