Structure and short time degradation studies of sodium zirconium phosphate ceramics loaded with simulated fast breeder (FBR) waste

NASA Astrophysics Data System (ADS)

Ananthanarayanan, A.; Ambashta, R. D.; Sudarsan, V.; Ajithkumar, T.; Sen, D.; Mazumder, S.; Wattal, P. K.

2017-04-01

Sodium zirconium phosphate (NZP) ceramics have been prepared using conventional sintering and hot isostatic pressing (HIP) routes. The structure of NZP ceramics, prepared using the HIP route, has been compared with conventionally sintered NZP using a combination of X-ray diffraction (XRD) and (31P and 23Na) nuclear magnetic resonance (NMR) spectroscopy techniques. It is observed that NZP with no waste loading is aggressive toward the steel HIP-can during hot isostatic compaction and significant fraction of cations from the steel enter the ceramic material. Waste loaded NZP samples (10 wt% simulated FBR waste) show significantly low can-interaction and primary NZP phase is evident in this material. Upon exposure of can-interacted and waste loaded NZP to boiling water and steam, 31P NMR does not detect any major modifications in the network structure. However, the 23Na NMR spectra indicate migration of Na+ ions from the surface and possible re-crystallization. This is corroborated by Small-Angle Neutron Scattering (SANS) data and Scanning Electron Microscopy (SEM) measurements carried out on these samples.

Combining optimization methods with response spectra curve-fitting toward improved damping ratio estimation

NASA Astrophysics Data System (ADS)

Brewick, Patrick T.; Smyth, Andrew W.

2016-12-01

The authors have previously shown that many traditional approaches to operational modal analysis (OMA) struggle to properly identify the modal damping ratios for bridges under traffic loading due to the interference caused by the driving frequencies of the traffic loads. This paper presents a novel methodology for modal parameter estimation in OMA that overcomes the problems presented by driving frequencies and significantly improves the damping estimates. This methodology is based on finding the power spectral density (PSD) of a given modal coordinate, and then dividing the modal PSD into separate regions, left- and right-side spectra. The modal coordinates were found using a blind source separation (BSS) algorithm and a curve-fitting technique was developed that uses optimization to find the modal parameters that best fit each side spectra of the PSD. Specifically, a pattern-search optimization method was combined with a clustering analysis algorithm and together they were employed in a series of stages in order to improve the estimates of the modal damping ratios. This method was used to estimate the damping ratios from a simulated bridge model subjected to moving traffic loads. The results of this method were compared to other established OMA methods, such as Frequency Domain Decomposition (FDD) and BSS methods, and they were found to be more accurate and more reliable, even for modes that had their PSDs distorted or altered by driving frequencies.

Evaluation of a cost-effective loads approach. [for Viking Orbiter light weight structural design

NASA Technical Reports Server (NTRS)

Garba, J. A.; Wada, B. K.; Bamford, R.; Trubert, M. R.

1976-01-01

A shock spectra/impedance method for loads prediction is used to estimate member loads for the Viking Orbiter, a 7800-lb interplanetary spacecraft that has been designed using transient loads analysis techniques. The transient loads analysis approach leads to a lightweight structure but requires complex and costly analyses. To reduce complexity and cost a shock spectra/impedance method is currently being used to design the Mariner Jupiter Saturn spacecraft. This method has the advantage of using low-cost in-house loads analysis techniques and typically results in more conservative structural loads. The method is evaluated by comparing the increase in Viking member loads to the loads obtained by the transient loads analysis approach. An estimate of the weight penalty incurred by using this method is presented. The paper also compares the calculated flight loads from the transient loads analyses and the shock spectra/impedance method to measured flight data.

Improvements To Progressive Wave Tube Performance Through Closed-Loop Control

NASA Technical Reports Server (NTRS)

Rizzi, Stephen A.

2000-01-01

This report documents recent improvements to the acoustic and thermal control systems of the Thermal Acoustic Fatigue Apparatus (TAFA), a progressive wave tube test facility at the NASA Langley Research Center, Hampton, Virginia. A brief summary of past acoustic performance is given first to serve as a basis for comparison with the new performance data using a multiple-input, closed-loop, narrow-band controller. Performance data in the form of test section acoustic power spectral densities and coherence are presented in three of six facility configurations for a variety of input spectra. Tested spectra include uniform, two cases of pink noise, three cases of narrow-band random, a simulated launch payload bay environment for an expendable launch vehicle, and a simulated external acoustic load for the aft section of a reusable launch vehicle. In addition, a new closed-loop temperature controller and thermocouple data acquisition system are described.

Assessment of Wind Parameter Sensitivity on Ultimate and Fatigue Wind Turbine Loads: Preprint

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

Robertson, Amy N; Sethuraman, Latha; Jonkman, Jason

Wind turbines are designed using a set of simulations to ascertain the structural loads that the turbine could encounter. While mean hub-height wind speed is considered to vary, other wind parameters such as turbulence spectra, sheer, veer, spatial coherence, and component correlation are fixed or conditional values that, in reality, could have different characteristics at different sites and have a significant effect on the resulting loads. This paper therefore seeks to assess the sensitivity of different wind parameters on the resulting ultimate and fatigue loads on the turbine during normal operational conditions. Eighteen different wind parameters are screened using anmore » Elementary Effects approach with radial points. As expected, the results show a high sensitivity of the loads to the turbulence standard deviation in the primary wind direction, but the sensitivity to wind shear is often much greater. To a lesser extent, other wind parameters that drive loads include the coherence in the primary wind direction and veer.« less

Assessment of Wind Parameter Sensitivity on Extreme and Fatigue Wind Turbine Loads

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

Robertson, Amy N; Sethuraman, Latha; Jonkman, Jason

Wind turbines are designed using a set of simulations to ascertain the structural loads that the turbine could encounter. While mean hub-height wind speed is considered to vary, other wind parameters such as turbulence spectra, sheer, veer, spatial coherence, and component correlation are fixed or conditional values that, in reality, could have different characteristics at different sites and have a significant effect on the resulting loads. This paper therefore seeks to assess the sensitivity of different wind parameters on the resulting ultimate and fatigue loads on the turbine during normal operational conditions. Eighteen different wind parameters are screened using anmore » Elementary Effects approach with radial points. As expected, the results show a high sensitivity of the loads to the turbulence standard deviation in the primary wind direction, but the sensitivity to wind shear is often much greater. To a lesser extent, other wind parameters that drive loads include the coherence in the primary wind direction and veer.« less

A computer program to predict rotor rotational noise of a stationary rotor from blade loading coefficient

NASA Technical Reports Server (NTRS)

Ramakrishnan, R.; Randall, D.; Hosier, R. N.

1976-01-01

The programing language used is FORTRAN IV. A description of all main and subprograms is provided so that any user possessing a FORTRAN compiler and random access capability can adapt the program to his facility. Rotor blade surface-pressure spectra can be used by the program to calculate: (1) blade station loading spectra, (2) chordwise and/or spanwise integrated blade-loading spectra, and (3) far-field rotational noise spectra. Any of five standard inline functions describing the chordwise distribution of the blade loading can be chosen in order to study parametrically the acoustic predictions. The program output consists of both printed and graphic descriptions of the blade-loading coefficient spectra and far-field acoustic spectrum. The results may also be written on binary file for future processing. Examples of the application of the program along with a description of the rotational noise prediction theory on which the program is based are also provided.

Improving UV Resistance of High Performance Fibers

NASA Astrophysics Data System (ADS)

Hassanin, Ahmed

High performance fibers are characterized by their superior properties compared to the traditional textile fibers. High strength fibers have high modules, high strength to weight ratio, high chemical resistance, and usually high temperature resistance. It is used in application where superior properties are needed such as bulletproof vests, ropes and cables, cut resistant products, load tendons for giant scientific balloons, fishing rods, tennis racket strings, parachute cords, adhesives and sealants, protective apparel and tire cords. Unfortunately, Ultraviolet (UV) radiation causes serious degradation to the most of high performance fibers. UV lights, either natural or artificial, cause organic compounds to decompose and degrade, because the energy of the photons of UV light is high enough to break chemical bonds causing chain scission. This work is aiming at achieving maximum protection of high performance fibers using sheathing approaches. The sheaths proposed are of lightweight to maintain the advantage of the high performance fiber that is the high strength to weight ratio. This study involves developing three different types of sheathing. The product of interest that need be protected from UV is braid from PBO. First approach is extruding a sheath from Low Density Polyethylene (LDPE) loaded with different rutile TiO2 % nanoparticles around the braid from the PBO. The results of this approach showed that LDPE sheath loaded with 10% TiO2 by weight achieved the highest protection compare to 0% and 5% TiO2. The protection here is judged by strength loss of PBO. This trend noticed in different weathering environments, where the sheathed samples were exposed to UV-VIS radiations in different weatheromter equipments as well as exposure to high altitude environment using NASA BRDL balloon. The second approach is focusing in developing a protective porous membrane from polyurethane loaded with rutile TiO2 nanoparticles. Membrane from polyurethane loaded with 4% rutile TiO2 nanoparticles showed excellent protection of braid from PBO. Only 7.5% strength loss was observed. To optimize the degree of protection of the sheath loaded with UV blocker particles, computational models were developed to optimize the protective layer thickness/weight and the amount of UV particles that provide the maximum protection with lightest weight of the protective layer and minimum amount of UV particles. The simulated results were found to be higher that the experimental results due to the tendency of nanoparticles to be agglomerated in real experiments. The third approach to achieve a maximum protection with the minimum weight added is constructing a sleeve from SpectraRTM (Ultra High Molecular Weight Polyethylene (UHMWPE) high performance fiber), which is known to resist UV, woven fabric. Covering the braid from PBO fiber with Spectra RTM woven fabric provide hybrid structure with two compatible components that can share the load and thus maintain the high strength to weight ratio. Although the SpectraRTM fabric had maximum cover factor, 20 % of visible light and about 15 % of UV were able to penetrate the fabric. This transmittance of UV-VIS light negatively affected the protection performance of the SpectraRTM woven fabric layer. It is thought that SpectraRTM fabric be coated with a thin layer (mentioned earlier) containing UV blocker for additional protection while maintain strength contribution to the hybrid structure. To maximize the strength to weight ratio of the hybrid structure (with core from PBO braid and sheath from SpectraRTM woven fabric) an established finite element model was utilized. The theoretical results using the finite element theory indicated that by controlling the bending rigidity of the filling yarn of the SpectraRTM fabric, the extension at peak load of woven fabric in warp direction (loading direction) could be controlled to match the braid extension at peak load. The match in the extension at peak load of the two components of the hybrid structure allowed the maximum strength to weight ratio. Thus, the SpectraRTM woven layer could achieve both the protection from UV and the load share in the hybrid structure.

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

DOE PAGES

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

2015-10-05

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

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.

Traffic load spectra for implementing and using the mechanistic-empirical pavement design guide in Georgia.

DOT National Transportation Integrated Search

2014-02-01

The GDOT is preparing for implementation of the Mechanistic-Empirical Pavement Design : Guide (MEPDG). As part of this preparation, a statewide traffic load spectra program is being : developed for gathering truck axle loading data. This final report...

Open Architecture Data System for NASA Langley Combined Loads Test System

NASA Technical Reports Server (NTRS)

Lightfoot, Michael C.; Ambur, Damodar R.

1998-01-01

The Combined Loads Test System (COLTS) is a new structures test complex that is being developed at NASA Langley Research Center (LaRC) to test large curved panels and cylindrical shell structures. These structural components are representative of aircraft fuselage sections of subsonic and supersonic transport aircraft and cryogenic tank structures of reusable launch vehicles. Test structures are subjected to combined loading conditions that simulate realistic flight load conditions. The facility consists of two pressure-box test machines and one combined loads test machine. Each test machine possesses a unique set of requirements or research data acquisition and real-time data display. Given the complex nature of the mechanical and thermal loads to be applied to the various research test articles, each data system has been designed with connectivity attributes that support both data acquisition and data management functions. This paper addresses the research driven data acquisition requirements for each test machine and demonstrates how an open architecture data system design not only meets those needs but provides robust data sharing between data systems including the various control systems which apply spectra of mechanical and thermal loading profiles.

A study comparing changes in loading conditions of an extended service life system using aluminum 2024-T351

NASA Astrophysics Data System (ADS)

Beal, Roger Zack

The current fiscally austere environment prevalent in the military and industry is driving extreme measures to save money. In the United States Air Force, this has driven enormous efforts to trim sustainment spending on extended life aircraft. The challenge to the aerospace engineer is to ensure flight safety in the midst of this economic pressure. One method of cutting costs is to increase the time an aircraft is in service by delaying the point when the aircraft is taken out of service for depot maintenance. To ensure flight safety, in depth fatigue and fracture analysis needs to be accomplished to assess increasing the inspection interval. The purpose of this study was to determine the sensitivity of Aluminum 2024-T351 alloy, a common material used in tension dominated aerospace applications, to two different loading spectra---one that is aggressive and the other that is benign. This was accomplished by conducting five different combinations of the two spectra, developing computer simulations using the AFGROW software and comparing with the measured data. The results showed that the material demonstrated significantly different behavior between the two spectra. These results provide a valuable tool for the aerospace engineer for fatigue life prediction and inspection interval evaluation.

Spatial Distribution of Amorphization Intensity in Boron Carbide During Rate-Dependent Indentation and Impact Processes

NASA Astrophysics Data System (ADS)

Parsard, Gregory G.

Boron carbide is a lightweight ceramic commonly used in applications requiring high hardness. At sufficiently high stresses, the material experiences a localized phase transformation (amorphization) which seemingly weakens its structure. Raman spectroscopy is used to distinguish these transformed regions from crystalline material based on the evolution of new peaks in collected Raman spectra. Vickers indentations of various loads were created at quasistatic and dynamic strain rates to trigger amorphization. The resulting imprints and subsurface regions were scanned with Raman spectroscopy to map amorphization intensity at several depths to generate three-dimensional representations of the amorphized zones, which were analyzed to determine the influence of load and strain rate upon amorphized zone characteristics. The square of amorphized zone depth beneath Vickers indentations increases linearly with load and shows little to no strain rate dependence. Sudden decreases in amorphization intensity at certain depths coincided with the presence of lateral cracks, suggesting that lateral cracks may lead to a loss of amorphized material during mechanical polishing. Experimental results were compared against finite element simulations to estimate critical values of stress and strain associated with amorphization. Raman spectra were also analyzed to determine the indentation-induced residual compressive pressure in crystalline boron carbide. In unstressed crystalline boron carbide, a peak exists near 1088 cm-1 which shifts to higher wavenumbers with the application of compressive pressure. The change in position of this crystalline peak was tracked across surfaces at various depths beneath the indentations and then converted into pressure using the piezospectroscopic coefficient of boron carbide. Residual compressive pressures on the order of gigapascals were found near the indentations, with stress relaxation near regions affected by radial cracks, spall, and graphitic inclusions. These measured residual compressive pressures were consistently higher than those predicted by finite element simulations at various loads, suggesting that amorphization, which was not accounted for by the simulations, may increase compressive residual stress in the crystalline material. Amorphization may cause affected regions to expand relative to their formerly crystalline state and exerting radial compressive forces upon the surrounding crystalline regions and circumferential tension along its boundary, thus promoting crack propagation within the amorphized region.

Evaluation of synthetic zeolites as oral delivery vehicle for anti-inflammatory drugs

PubMed Central

Khodaverdi, Elham; Honarmandi, Reza; Alibolandi, Mona; Baygi, Roxana Rafatpanah; Hadizadeh, Farzin; Zohuri, Gholamhossein

2014-01-01

Objective(s): In this research, zeolite X and zeolite Y were used as vehicle to prepare intestine targeted oral delivery systems of indomethacin and ibuprofen. Materials and Methods: A soaking procedure was implemented to encapsulate indomethacin or ibuprofen within synthetic zeolites. Gravimetric methods and IR spectra of prepared formulations were used to assess drug loading efficiencies into zeolite structures. Scanning Electron Microscopy (SEM) was also utilized to determine morphologies changes in synthetic zeolites after drug loading. At the next stage, dissolution studies were used to predict the in vivo performance of prepared formulations at HCl 0.1 N and PBS pH 6.5 as simulated gastric fluid (SGF) and simulated intestine fluid (SIF), respectively. Results: Drug loadings of prepared formulations was determined between 24-26 % w/w. Dissolution tests at SGF were shown that zeolites could retain acidic model drugs in their porous structures and can be able to limit their release into the stomach. On the other hand, all prepared formulations completely released model drugs during 3 hr in simulated intestine fluid. Conclusion: Obtained results indicated zeolites could potentially be able to release indomethacin and ibuprofen in a sustained and controlled manner and reduced adverse effects commonly accompanying oral administrations of NSAIDs. PMID:24967062

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.

Characterization of PAH matrix with monazite stream containing uranium, gadolinium and iron

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

Pal, Sangita, E-mail: sangpal@barc.gov.in; Goswami, D.; Meena, Sher Singh

2016-05-23

Uranium (U) gadolinium (Gd) and iron (Fe) containing alkaline waste simulated effluent (relevant to alkaline effluent of monazite ore) has been treated with a novel amphoteric resin viz, Polyamidehydroxamate (PAH) containing amide and hydroxamic acid groups. The resin has been synthesized in an eco-friendly manner by polymerization nad conversion to functional groups characterized by FT-IR spectra and architectural overview by SEM. Coloration of the loaded matrix and de-coloration after extraction of uranium is the special characteristic of the matrix. Effluent streams have been analyzed by ICP-AES, U loaded PAH has been characterized by FT-IR, EXAFS, Gd and Fe by X-raymore » energy values of EDXRF at 6.053 KeVand 6.405 KeV respectively. The remarkable change has been observed in Mössbauer spectrum of Fe-loaded PAH samples.« less

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

NASA Astrophysics Data System (ADS)

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

2004-11-01

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

XRD, Electron Microscopy and Vibrational Spectroscopy Characterization of Simulated SB6 HLW Glasses - 13028

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

Stefanovsky, S.V.; Institute of Physical Chemistry and Electrochemistry RAS, Leninskii av. 31, Moscow 119991; Nikonov, B.S.

2013-07-01

Sample glasses have been made using SB6 high level waste (HLW) simulant (high in both Al and Fe) with 12 different frit compositions at a constant waste loading of 36 wt.%. As follows from X-ray diffraction (XRD) and optical and scanning electron microscopy (SEM) data, all the samples are composed of primarily glass and minor concentration of spinel phases which form both isometric grains and fine cubic (∼1 μm) crystals. Infrared spectroscopy (IR) spectra of all the glasses within the range of 400-1600 cm{sup -1} consist of the bands due to stretching and bending modes in silicon-oxygen, boron-oxygen, aluminum-oxygen andmore » iron-oxygen structural groups. Raman spectra showed that for the spectra of all the glasses within the range of 850-1200 cm{sup -1} the best fit is achieved by suggestion of overlapping of three major components with maxima at 911-936 cm{sup -1}, 988-996 cm{sup -1} and 1020-1045 cm{sup -1}. The structural network is primarily composed of metasilicate chains and rings with embedded AlO{sub 4} and FeO{sub 4} tetrahedra. Major BO{sub 4} tetrahedra and BO{sub 3} triangles form complex borate units and are present as separate constituents. (authors)« less

Ultrafast transformation of graphite to diamond: an ab initio study of graphite under shock compression.

PubMed

Mundy, Christopher J; Curioni, Alessandro; Goldman, Nir; Will Kuo, I-F; Reed, Evan J; Fried, Laurence E; Ianuzzi, Marcella

2008-05-14

We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 kms (longitudinal stress>130 GPa), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.

Compressive Detection of Highly Overlapped Spectra Using Walsh-Hadamard-Based Filter Functions.

PubMed

Corcoran, Timothy C

2018-03-01

In the chemometric context in which spectral loadings of the analytes are already known, spectral filter functions may be constructed which allow the scores of mixtures of analytes to be determined in on-the-fly fashion directly, by applying a compressive detection strategy. Rather than collecting the entire spectrum over the relevant region for the mixture, a filter function may be applied within the spectrometer itself so that only the scores are recorded. Consequently, compressive detection shrinks data sets tremendously. The Walsh functions, the binary basis used in Walsh-Hadamard transform spectroscopy, form a complete orthonormal set well suited to compressive detection. A method for constructing filter functions using binary fourfold linear combinations of Walsh functions is detailed using mathematics borrowed from genetic algorithm work, as a means of optimizing said functions for a specific set of analytes. These filter functions can be constructed to automatically strip the baseline from analysis. Monte Carlo simulations were performed with a mixture of four highly overlapped Raman loadings and with ten excitation-emission matrix loadings; both sets showed a very high degree of spectral overlap. Reasonable estimates of the true scores were obtained in both simulations using noisy data sets, proving the linearity of the method.

Deep Part Load Flow Analysis in a Francis Model turbine by means of two-phase unsteady flow simulations

NASA Astrophysics Data System (ADS)

Conrad, Philipp; Weber, Wilhelm; Jung, Alexander

2017-04-01

Hydropower plants are indispensable to stabilize the grid by reacting quickly to changes of the energy demand. However, an extension of the operating range towards high and deep part load conditions without fatigue of the hydraulic components is desirable to increase their flexibility. In this paper a model sized Francis turbine at low discharge operating conditions (Q/QBEP = 0.27) is analyzed by means of computational fluid dynamics (CFD). Unsteady two-phase simulations for two Thoma-number conditions are conducted. Stochastic pressure oscillations, observed on the test rig at low discharge, require sophisticated numerical models together with small time steps, large grid sizes and long simulation times to cope with these fluctuations. In this paper the BSL-EARSM model (Explicit Algebraic Reynolds Stress) was applied as a compromise between scale resolving and two-equation turbulence models with respect to computational effort and accuracy. Simulation results are compared to pressure measurements showing reasonable agreement in resolving the frequency spectra and amplitude. Inner blade vortices were predicted successfully in shape and size. Surface streamlines in blade-to-blade view are presented, giving insights to the formation of the inner blade vortices. The acquired time dependent pressure fields can be used for quasi-static structural analysis (FEA) for fatigue calculations in the future.

On the Use of Coupled Wind, Wave, and Current Fields in the Simulation of Loads on Bottom-Supported Offshore Wind Turbines during Hurricanes: March 2012 - September 2015

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

Kim, Eungsoo; Manuel, Lance; Curcic, Milan

In the United States, potential offshore wind plant sites have been identified along the Atlantic seaboard and in the Gulf of Mexico. It is imperative that we define external conditions associated with hurricanes and severe winter storms and consider load cases for which wind turbines may need to be designed. We selected two hurricanes, Ike (2008) and Sandy (2012), and investigated the effect these tropical storms would have on bottom-supported offshore wind turbines that were hypothetically in or close to their path as they made landfall. For realistic turbine loads assessment, it is important that the coupled influences of themore » changing wind, wave, and current fields are simulated throughout the evolution of the hurricanes. We employed a coupled model--specifically, the University of Miami Coupled Model (UMCM)--that integrates atmospheric, wave, and ocean components to produce needed wind, wave, and current data. The wind data are used to generate appropriate vertical wind profiles and full wind velocity fields including turbulence; the current field over the water column is obtained by interpolated discrete output current data; and short-crested irregular second-order waves are simulated using output directional wave spectra from the coupled model. We studied two monopile-supported offshore wind turbines sited in 20 meters of water in the Gulf of Mexico to estimate loads during Hurricane Ike, and a jacket space-frame platform-supported offshore wind turbine sited in 50 meters of water in the mid-Atlantic region to estimate loads during Hurricane Sandy. In this report we discuss in detail how the simulated hurricane wind, wave, and current output data are used in turbine loads studies. In addition, important characteristics of the external conditions are studied, including the relative importance of swell versus wind seas, aerodynamic versus hydrodynamic forces, current velocity effects, yaw control options for the turbine, hydrodynamic drag versus inertia forces, and soil-structure interaction effects. A detailed framework is presented that explains how coupled inputs can be included in turbine loads studies during a hurricane. This framework can aid in future efforts aimed at developing offshore wind turbine design criteria and load cases related to hurricanes.« less

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

SpectraPLOT, Visualization Package with a User-Friendly Graphical Interface

NASA Astrophysics Data System (ADS)

Sebald, James; Macfarlane, Joseph; Golovkin, Igor

2017-10-01

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

Monte Carlo turbulence simulation using rational approximations to von Karman spectra

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1986-01-01

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

Characterization of a tin-loaded liquid scintillator for gamma spectroscopy and neutron detection

NASA Astrophysics Data System (ADS)

Wen, Xianfei; Harvey, Taylor; Weinmann-Smith, Robert; Walker, James; Noh, Young; Farley, Richard; Enqvist, Andreas

2018-07-01

A tin-loaded liquid scintillator has been developed for gamma spectroscopy and neutron detection. The scintillator was characterized in regard to energy resolution, pulse shape discrimination, neutron light output function, and timing resolution. The loading of tin into scintillators with low effective atomic number was demonstrated to provide photopeaks with acceptable energy resolution. The scintillator was shown to have reasonable neutron/gamma discrimination capability based on the charge comparison method. The effect on the discrimination quality of the total charge integration time and the initial delay time for tail charge integration was studied. To obtain the neutron light output function, the time-of-flight technique was utilized with a 252Cf source. The light output function was validated with the MCNPX-PoliMi code by comparing the measured and simulated pule height spectra. The timing resolution of the developed scintillator was also evaluated. The tin-loading was found to have negligible impact on the scintillation decay times. However, a relatively large degradation of timing resolution was observed due to the reduced light yield.

Study of dynamic emission spectra from lubricant films in an elastohydrodynamic contact using Fourier transform spectroscopy

NASA Technical Reports Server (NTRS)

Lauer, J. L.

1978-01-01

Infrared emission spectra were obtained through a diamond window from lubricating fluids in an operating sliding elastohydrodynamic contact and analyzed by comparison with static absorption spectra under similar pressures. Different loads, shear rates and temperatures were used. Most of the spectra exhibited polarization characteristics, indicating directional alignment of the lubricant in the EHD contact. Among the fluids studied were a "traction" fluid, an advanced ester, and their mixtures, a synthetic paraffin, a naphthenic reference fluid (N-1), both neat and containing 1 percent of p-tricresyl phosphate as an anti-wear additive, and a C-ether. Traction properties were found to be nearly proportional to mixture composition for traction fluid and ester mixtures. The anti-wear additive reduced traction and fluid temperature under low loads but increased them under higher loads, giving rise to formation of a friction polymer.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Simulation of RBS spectra with known 3D sample surface roughness

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

A generalized modal shock spectra method for spacecraft loads analysis. [internal loads in a spacecraft structure subjected to a dynamic launch environment

NASA Technical Reports Server (NTRS)

Trubert, M.; Salama, M.

1979-01-01

Unlike an earlier shock spectra approach, generalization permits an accurate elastic interaction between the spacecraft and launch vehicle to obtain accurate bounds on the spacecraft response and structural loads. In addition, the modal response from a previous launch vehicle transient analysis with or without a dummy spacecraft - is exploited to define a modal impulse as a simple idealization of the actual forcing function. The idealized modal forcing function is then used to derive explicit expressions for an estimate of the bound on the spacecraft structural response and forces. Greater accuracy is achieved with the present method over the earlier shock spectra, while saving much computational effort over the transient analysis.

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.

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.

Advanced aircraft service life monitoring method via flight-by-flight load spectra

NASA Astrophysics Data System (ADS)

Lee, Hongchul

This research is an effort to understand current method and to propose an advanced method for Damage Tolerance Analysis (DTA) for the purpose of monitoring the aircraft service life. As one of tasks in the DTA, the current indirect Individual Aircraft Tracking (IAT) method for the F-16C/D Block 32 does not properly represent changes in flight usage severity affecting structural fatigue life. Therefore, an advanced aircraft service life monitoring method based on flight-by-flight load spectra is proposed and recommended for IAT program to track consumed fatigue life as an alternative to the current method which is based on the crack severity index (CSI) value. Damage Tolerance is one of aircraft design philosophies to ensure that aging aircrafts satisfy structural reliability in terms of fatigue failures throughout their service periods. IAT program, one of the most important tasks of DTA, is able to track potential structural crack growth at critical areas in the major airframe structural components of individual aircraft. The F-16C/D aircraft is equipped with a flight data recorder to monitor flight usage and provide the data to support structural load analysis. However, limited memory of flight data recorder allows user to monitor individual aircraft fatigue usage in terms of only the vertical inertia (NzW) data for calculating Crack Severity Index (CSI) value which defines the relative maneuver severity. Current IAT method for the F-16C/D Block 32 based on CSI value calculated from NzW is shown to be not accurate enough to monitor individual aircraft fatigue usage due to several problems. The proposed advanced aircraft service life monitoring method based on flight-by-flight load spectra is recommended as an improved method for the F-16C/D Block 32 aircraft. Flight-by-flight load spectra was generated from downloaded Crash Survival Flight Data Recorder (CSFDR) data by calculating loads for each time hack in selected flight data utilizing loads equations. From the comparison of interpolated fatigue life using CSI value and fatigue test results, it is obvious that proposed advanced IAT method via flight-by-flight load spectra is more reliable and accurate than current IAT method. Therefore, the advanced aircraft service life monitoring method based on flight-by-flight load spectra not only monitors the individual aircraft consumed fatigue life for inspection but also ensures the structural reliability of aging aircrafts throughout their service periods.

A shock spectra and impedance method to determine a bound for spacecraft structural loads

NASA Technical Reports Server (NTRS)

Bamford, R.; Trubert, M.

1974-01-01

A method to determine a bound of structural loads for a spacecraft mounted on a launch vehicle is developed. The method utilizes the interface shock spectra and the relative impedance of the spacecraft and launch vehicle. The method is developed for single-degree-of-freedom models and then generalized to multidegree-of-freedom models.

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.

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.

The Mass Outflow Rate of the Milky Way

NASA Astrophysics Data System (ADS)

Fox, Andrew

2017-08-01

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

MEPDG Traffic Loading Defaults Derived from Traffic Pooled Fund Study

DOT National Transportation Integrated Search

2016-04-01

As part of traffic loading inputs, the Mechanistic-Empirical Pavement Design Guide (MEPDG), Interim Edition: A Manual of Practice requires detailed axle loading information in the form of normalized axle load spectra (NALS), number of axle per truck ...

Acoustics Research of Propulsion Systems

NASA Technical Reports Server (NTRS)

Gao, Ximing; Houston, Janice

2014-01-01

The liftoff phase induces high acoustic loading over a broad frequency range for a launch vehicle. These external acoustic environments are used in the prediction of the internal vibration responses of the vehicle and components. Present liftoff vehicle acoustic environment prediction methods utilize stationary data from previously conducted hold-down tests to generate 1/3 octave band Sound Pressure Level (SPL) spectra. In an effort to update the accuracy and quality of liftoff acoustic loading predictions, non-stationary flight data from the Ares I-X were processed in PC-Signal in two flight phases: simulated hold-down and liftoff. In conjunction, the Prediction of Acoustic Vehicle Environments (PAVE) program was developed in MATLAB to allow for efficient predictions of sound pressure levels (SPLs) as a function of station number along the vehicle using semi-empirical methods. This consisted of generating the Dimensionless Spectrum Function (DSF) and Dimensionless Source Location (DSL) curves from the Ares I-X flight data. These are then used in the MATLAB program to generate the 1/3 octave band SPL spectra. Concluding results show major differences in SPLs between the hold-down test data and the processed Ares I-X flight data making the Ares I-X flight data more practical for future vehicle acoustic environment predictions.

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

PubMed

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

2016-07-01

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

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.

Usage of Parameterized Fatigue Spectra and Physics-Based Systems Engineering Models for Wind Turbine Component Sizing: Preprint

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

Parsons, Taylor; Guo, Yi; Veers, Paul

Software models that use design-level input variables and physics-based engineering analysis for estimating the mass and geometrical properties of components in large-scale machinery can be very useful for analyzing design trade-offs in complex systems. This study uses DriveSE, an OpenMDAO-based drivetrain model that uses stress and deflection criteria to size drivetrain components within a geared, upwind wind turbine. Because a full lifetime fatigue load spectrum can only be defined using computationally-expensive simulations in programs such as FAST, a parameterized fatigue loads spectrum that depends on wind conditions, rotor diameter, and turbine design life has been implemented. The parameterized fatigue spectrummore » is only used in this paper to demonstrate the proposed fatigue analysis approach. This paper details a three-part investigation of the parameterized approach and a comparison of the DriveSE model with and without fatigue analysis on the main shaft system. It compares loads from three turbines of varying size and determines if and when fatigue governs drivetrain sizing compared to extreme load-driven design. It also investigates the model's sensitivity to shaft material parameters. The intent of this paper is to demonstrate how fatigue considerations in addition to extreme loads can be brought into a system engineering optimization.« less

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.

Water confinement in faujasite cages: a deuteron NMR investigation in a wide temperature range. 1. Low temperature spectra.

PubMed

Szymocha, A M; Birczyński, A; Lalowicz, Z T; Stoch, G; Krzystyniak, M; Góra-Marek, K

2014-07-24

Deuteron NMR spectra were measured for D2O confined in NaX, NaY, and DY faujasites with various D2O loadings at temperatures ranging from T = 70 K to T = 200 K with the aim to study the molecular mobility of confined water as a function of Si/Al ratio and loading. The recorded spectra were fitted with linear combinations of representative spectral components. At low loading, with the number of water molecules per unit cell close to the abundance of sodium cations, a component related to π-jumps of water deuterons about the 2-fold symmetry axis dominated. For loadings at levels 3 times and 5 times higher than the initial loading level, Pake dublets due to rigid water deuterons dominated the recorded spectra. A set of the quadrupole coupling constant values of localized water deuterons was derived from the analysis of the Pake dublets. Their values were attributed to deuteron positions corresponding to the locations at oxygen atoms in the faujasite framework and locations within hydrogen-bonded water clusters inside faujasite cages. The contributions of the different spectral components were observed to change with increasing temperature according to the Arrhenius law with a characteristic dynamic crossover point at T = 165 K. Below T = 165 K a spectral component was observed whose contribution changed with temperature, yielding the activation energy of about 2 kJ/mol, characteristic for jumps between inversion-related water positions in clusters.

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Influence of probe pressure on diffuse reflectance spectra of human skin measured in vivo

NASA Astrophysics Data System (ADS)

Popov, Alexey P.; Bykov, Alexander V.; Meglinski, Igor V.

2017-11-01

Mechanical pressure superficially applied on the human skin surface by a fiber-optic probe influences the spatial distribution of blood within the cutaneous tissues. Upon gradual load of weight on the probe, a stepwise increase in the skin reflectance spectra is observed. The decrease in the load follows the similar inverse staircase-like tendency. The observed stepwise reflectance spectra changes are due to, respectively, sequential extrusion of blood from the topical cutaneous vascular beds and their filling afterward. The obtained results are confirmed by Monte Carlo modeling. This implies that pressure-induced influence during the human skin diffuse reflectance spectra measurements in vivo should be taken into consideration, in particular, in the rapidly developing area of wearable gadgets for real-time monitoring of various human body parameters.

Numerical and experimental study of bistable plates for morphing structures

NASA Astrophysics Data System (ADS)

Nicassio, F.; Scarselli, G.; Avanzini, G.; Del Core, G.

2017-04-01

This study is concerned with the activation energy threshold of bistable composite plates in order to tailor a bistable system for specific aeronautical applications. The aim is to explore potential configurations of the bistable plates and their dynamic behavior for designing novel morphing structure suitable for aerodynamic surfaces and, as a possible further application, for power harvesters. Bistable laminates have two stable mechanical shapes that can withstand aerodynamic loads without additional constraint forces or locking mechanisms. This kind of structures, when properly loaded, snap-through from one stable configuration to another, causing large strains that can also be used for power harvesting scopes. The transition between the stable states of the composite laminate can be triggered, in principle, simply by aerodynamic loads (pilot, disturbance or passive inputs) without the need of servo-activated control systems. Both numerical simulations based on Finite Element models and experimental testing based on different activating forcing spectra are used to validate this concept. The results show that dynamic activation of bistable plates depend on different parameters that need to be carefully managed for their use as aircraft passive wing flaps.

Fatigue life prediction of rotor blade composites: Validation of constant amplitude formulations with variable amplitude experiments

NASA Astrophysics Data System (ADS)

Westphal, T.; Nijssen, R. P. L.

2014-12-01

The effect of Constant Life Diagram (CLD) formulation on the fatigue life prediction under variable amplitude (VA) loading was investigated based on variable amplitude tests using three different load spectra representative for wind turbine loading. Next to the Wisper and WisperX spectra, the recently developed NewWisper2 spectrum was used. Based on these variable amplitude fatigue results the prediction accuracy of 4 CLD formulations is investigated. In the study a piecewise linear CLD based on the S-N curves for 9 load ratios compares favourably in terms of prediction accuracy and conservativeness. For the specific laminate used in this study Boerstra's Multislope model provides a good alternative at reduced test effort.

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.

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.

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

Barnes, Taylor; Kurth, Thorsten; Carrier, Pierre; Wichmann, Nathan; Prendergast, David; Kent, Paul; Deslippe, Jack

Accurate simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT, these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi ``Knights Landing'' architecture, which largely powers NERSC's new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface and computation of the X-ray absorption spectra of transition metal oxides.

Effective mie-scattering and CO2 absorption in the dust-laden Martian atmosphere and its impact on radiative-convective temperature changes in the lower scale heights

NASA Technical Reports Server (NTRS)

Pallmann, A. J.

1976-01-01

A time dependent computer model of radiative-convective-conductive heat transfer in the Martian ground-atmosphere system was refined by incorporating an intermediate line strength CO2 band absorption which together with the strong-and weak-line approximation closely simulated the radiative transmission through a vertically inhomogeneous stratification. About 33,000 CO2 lines were processed to cover the spectral range of solar and planetary radiation. Absorption by silicate dust particulates, was taken into consideration to study its impact on the ground-atmosphere temperature field as a function of time. This model was subsequently attuned to IRIS, IR-radiometric and S-band occultation data. Satisfactory simulations of the measured IRIS spectra were accomplished for the dust-free condition. In the case of variable dust loads, the simulations were sufficiently fair so that some inferences into the effect of dust on temperature were justified.

Global Admittance Estimates of Elastic and Crustal Thickness of Venus: Results from Top, Hot Spot, and Bottom Loading Models

NASA Technical Reports Server (NTRS)

Smrekar, S. E.; Anderson, F. S.

2005-01-01

We have calculated admittance spectra using the spatio-spectral method [14] for Venus by moving the central location of the spectrum over a 1 grid, create 360x180 admittance spectra. We invert the observed admittance using top-loading (TL), hot spot (HS), and bottom loading (BL) models, resulting in elastic, crustal, and lithospheric thickness estimates (Te, Zc, and Zl) [0]. The result is a global map for interpreting subsurface structure. Estimated values of Te and Zc concur with previous TL local admittance results, but BL estimates indicate larger values than previously suspected.

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

Variability of the reflectance coefficient of skylight from the ocean surface and its implications to ocean color.

PubMed

Gilerson, Alexander; Carrizo, Carlos; Foster, Robert; Harmel, Tristan

2018-04-16

The value and spectral dependence of the reflectance coefficient (ρ) of skylight from wind-roughened ocean surfaces is critical for determining accurate water leaving radiance and remote sensing reflectances from shipborne, AERONET-Ocean Color and satellite observations. Using a vector radiative transfer code, spectra of the reflectance coefficient and corresponding radiances near the ocean surface and at the top of the atmosphere (TOA) are simulated for a broad range of parameters including flat and windy ocean surfaces with wind speeds up to 15 m/s, aerosol optical thicknesses of 0-1 at 440nm, wavelengths of 400-900 nm, and variable Sun and viewing zenith angles. Results revealed a profound impact of the aerosol load and type on the spectral values of ρ. Such impacts, not included yet in standard processing, may produce significant inaccuracies in the reflectance spectra retrieved from above-water radiometry and satellite observations. Implications for satellite cal/val activities as well as potential changes in measurement and data processing schemes are discussed.

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.

Grafting C8-C16 alkyl groups altered the self-assembly and curcumin -loading properties of sodium caseinate in water.

PubMed

Zhang, Yaqiong; Yang, Puyu; Yao, Fangyi; Liu, Jie; Yu, Liangli Lucy

2018-02-01

The data presented here are related to the research article entitled "Synthesis and characterization of alkylated caseinate, and its structure-curcumin loading property relationship in water" (Zhang et al., 2018) [1]. This data article reports the detailed spectra information for 1 H NMR, 13 C NMR and UPLC-Q-TOF MS of the N-succinimidyl fatty acid esters with various alkyl chain lengths (Cn-NHSs, n = 8, 12, 14 and 16). 1 H NMR, 13 C NMR and UPLC-Q-TOF MS spectra for C16-NHS are shown as an example. Then the stacked 1 H NMR spectra of the obtained alkylated caseinates (Cn-caseinates, n = 8, 12, 14 and 16) are provided. The surface hydrophobicity index (S 0 ) of Cn-caseinates with different substitution degrees (SD) of alkyl groups is shown. Additionally, Visual appearances for the formed aqueous dispersions of curcumin-loaded native caseinate (NaCas) and Cn-caseinates self-assemblies are shown. X-ray diffraction patterns of curcumin, C16-caseinate, its physical mixture and curcumin-loaded C16-caseinate self-assemblies are examined. The re-dispersibility and short-term storage stability of the curcumin-loaded NaCas and C16-caseinate self-assemblies are also studied.

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.

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.

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.

Observation of laser-driven shock propagation by nanosecond time-resolved Raman spectroscopy

NASA Astrophysics Data System (ADS)

Yu, Guoyang; Zheng, Xianxu; Song, Yunfei; Zeng, Yangyang; Guo, Wencan; Zhao, Jun; Yang, Yanqiang

2015-01-01

An improved nanosecond time-resolved Raman spectroscopy is performed to observe laser-driven shock propagation in the anthracene/epoxy glue layer. The digital delay instead of optical delay line is introduced for sake of unlimited time range of detection, which enables the ability to observe both shock loading and shock unloading that always lasts several hundred nanoseconds. In this experiment, the peak pressure of shock wave, the pressure distribution, and the position of shock front in gauge layer were determined by fitting Raman spectra of anthracene using the Raman peak shift simulation. And, the velocity of shock wave was calculated by the time-dependent position of shock front.

Advances in Fatigue and Fracture Mechanics Analyses for Aircraft Structures

NASA Technical Reports Server (NTRS)

Newman, J. C., Jr.

1999-01-01

This paper reviews some of the advances that have been made in stress analyses of cracked aircraft components, in the understanding of the fatigue and fatigue-crack growth process, and in the prediction of residual strength of complex aircraft structures with widespread fatigue damage. Finite-element analyses of cracked structures are now used to determine accurate stress-intensity factors for cracks at structural details. Observations of small-crack behavior at open and rivet-loaded holes and the development of small-crack theory has lead to the prediction of stress-life behavior for components with stress concentrations under aircraft spectrum loading. Fatigue-crack growth under simulated aircraft spectra can now be predicted with the crack-closure concept. Residual strength of cracked panels with severe out-of-plane deformations (buckling) in the presence of stiffeners and multiple-site damage can be predicted with advanced elastic-plastic finite-element analyses and the critical crack-tip-opening angle (CTOA) fracture criterion. These advances are helping to assure continued safety of aircraft structures.

Advances in Fatigue and Fracture Mechanics Analyses for Metallic Aircraft Structures

NASA Technical Reports Server (NTRS)

Newman, J. C., Jr.

2000-01-01

This paper reviews some of the advances that have been made in stress analyses of cracked aircraft components, in the understanding of the fatigue and fatigue-crack growth process, and in the prediction of residual strength of complex aircraft structures with widespread fatigue damage. Finite-element analyses of cracked metallic structures are now used to determine accurate stress-intensity factors for cracks at structural details. Observations of small-crack behavior at open and rivet-loaded holes and the development of small-crack theory has lead to the prediction of stress-life behavior for components with stress concentrations under aircraft spectrum loading. Fatigue-crack growth under simulated aircraft spectra can now be predicted with the crack-closure concept. Residual strength of cracked panels with severe out-of-plane deformations (buckling) in the presence of stiffeners and multiple-site damage can be predicted with advanced elastic-plastic finite-element analyses and the critical crack-tip-opening angle (CTOA) fracture criterion. These advances are helping to assure continued safety of aircraft structures.

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.

Traffic load spectra development for the 2002 AASHTO design guide.

DOT National Transportation Integrated Search

2004-12-30

Accurate knowledge of traffic volumes and loading is essential to structural pavement design and performance. : Underestimation of design traffic can result in premature pavement failures and excessive rehabilitation costs. : Overestimation can resul...

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.

Scaling analysis of bilateral hand tremor movements in essential tremor patients.

PubMed

Blesic, S; Maric, J; Dragasevic, N; Milanovic, S; Kostic, V; Ljubisavljevic, Milos

2011-08-01

Recent evidence suggests that the dynamic-scaling behavior of the time-series of signals extracted from separate peaks of tremor spectra may reveal existence of multiple independent sources of tremor. Here, we have studied dynamic characteristics of the time-series of hand tremor movements in essential tremor (ET) patients using the detrended fluctuation analysis method. Hand accelerometry was recorded with (500 g) and without weight loading under postural conditions in 25 ET patients and 20 normal subjects. The time-series comprising peak-to-peak (PtP) intervals were extracted from regions around the first three main frequency components of power spectra (PwS) of the recorded tremors. The data were compared between the load and no-load condition on dominant (related to tremor severity) and non-dominant tremor side and with the normal (physiological) oscillations in healthy subjects. Our analysis shows that, in ET, the dynamic characteristics of the main frequency component of recorded tremors exhibit scaling behavior. Furthermore, they show that the two main components of ET tremor frequency spectra, otherwise indistinguishable without load, become significantly different after inertial loading and that they differ between the tremor sides (related to tremor severity). These results show that scaling, a time-domain analysis, helps revealing tremor features previously not revealed by frequency-domain analysis and suggest that distinct oscillatory central circuits may generate the tremor in ET patients.

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.

Modeling the Blast Load Simulator Airblast Environment using First Principles Codes. Report 1, Blast Load Simulator Environment

DTIC Science & Technology

2016-11-01

ER D C/ G SL T R- 16 -3 1 Modeling the Blast Load Simulator Airblast Environment Using First Principles Codes Report 1, Blast Load...Simulator Airblast Environment using First Principles Codes Report 1, Blast Load Simulator Environment Gregory C. Bessette, James L. O’Daniel...evaluate several first principles codes (FPCs) for modeling airblast environments typical of those encountered in the BLS. The FPCs considered were

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.

Characterization and development of truck load spectra and growth factors for current and future pavement design practices in Louisiana : technical summary report.

DOT National Transportation Integrated Search

2011-07-01

Current roadway pavement design practices follow the standards set by the American Society of State : Highway and Transportation Officials (AASHTO), which require the use of an equivalent single axle load : (ESAL-18 kip single axle load) for design t...

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.

Traffic load spectra development for the 2002 AASHTO pavement design guide

DOT National Transportation Integrated Search

2004-12-30

Accurate knowledge of traffic volumes and loading is essential to structural pavement design and performance. Underestimation of design traffic can result in premature pavement failures and excessive rehabilitation costs. Overestimation can result in...

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.

Aircraft stress sequence development: A complex engineering process made simple

NASA Technical Reports Server (NTRS)

Schrader, K. H.; Butts, D. G.; Sparks, W. A.

1994-01-01

Development of stress sequences for critical aircraft structure requires flight measured usage data, known aircraft loads, and established relationships between aircraft flight loads and structural stresses. Resulting cycle-by-cycle stress sequences can be directly usable for crack growth analysis and coupon spectra tests. Often, an expert in loads and spectra development manipulates the usage data into a typical sequence of representative flight conditions for which loads and stresses are calculated. For a fighter/trainer type aircraft, this effort is repeated many times for each of the fatigue critical locations (FCL) resulting in expenditure of numerous engineering hours. The Aircraft Stress Sequence Computer Program (ACSTRSEQ), developed by Southwest Research Institute under contract to San Antonio Air Logistics Center, presents a unique approach for making complex technical computations in a simple, easy to use method. The program is written in Microsoft Visual Basic for the Microsoft Windows environment.

A study of spectrum fatigue crack propagation in two aluminum alloys. 1: Spectrum simplification

NASA Technical Reports Server (NTRS)

Telesman, J.; Antolovich, S. D.

1985-01-01

The fatigue crack propagation behavior of two commercial Al alloys was studied using spectrum loading conditions characteristics of those encountered at critical locations in high performance fighter aircraft. A tension dominated (TD) and tension compression (TC) spectrum were employed for each alloy. Using a mechanics-based analysis, it was suggested that negative loads could be eliminated for the TC spectrum for low to intermediate maximum stress intensities. The suggestion was verified by subsequent testing. Using fractographic evidence, it was suggested that a further similification in the spectra could be accomplished by eliminating low and intermediate peak load points resulting in near or below threshold maximum peak stress intensity values. It is concluded that load interactions become more important at higher stress intensities and more plasticity at the crack tip. These results suggest that a combined mechanics/fractographic mechanisms approach can be used to simplify other complex spectra.

Modelling of Divertor Detachment in MAST Upgrade

NASA Astrophysics Data System (ADS)

Moulton, David; Carr, Matthew; Harrison, James; Meakins, Alex

2017-10-01

MAST Upgrade will have extensive capabilities to explore the benefits of alternative divertor configurations such as the conventional, Super-X, x divertor, snowflake and variants in a single device with closed divertors. Initial experiments will concentrate on exploring the Super-X and conventional configurations, in terms of power and particle loads to divertor surfaces, access to detachment and its control. Simulations have been carried out with the SOLPS5.0 code validated against MAST experiments. The simulations predict that the Super-X configuration has significant advantages over the conventional, such as lower detachment threshold (2-3x lower in terms of upstream density and 4x higher in terms of PSOL). Synthetic spectroscopy diagnostics from these simulations have been created using the Raysect ray tracing code to produce synthetic filtered camera images, spectra and foil bolometer data. Forward modelling of the current set of divertor diagnostics will be presented, together with a discussion of future diagnostics and analysis to improve estimates of the plasma conditions. Work supported by the RCUK Energy Programme [Grant Number EP/P012450/1] and EURATOM.

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.

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

ERIC Educational Resources Information Center

Abriata, Luciano A.

2011-01-01

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

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

NASA Technical Reports Server (NTRS)

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

2008-01-01

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

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.

A generalized modal shock spectra method for spacecraft loads analysis

NASA Technical Reports Server (NTRS)

Trubert, M.; Salama, M.

1979-01-01

Unlike the traditional shock spectra approach, the generalization presented in this paper permits elastic interaction between the spacecraft and launch vehicle in order to obtain accurate bounds on the spacecraft response and structural loads. In addition, the modal response from a previous launch vehicle transient analysis - with or without a dummy spacecraft - is exploited in order to define a modal impulse as a simple idealization of the actual forcing function. The idealized modal forcing function is then used to derive explicit expressions for an estimate of the bound on the spacecraft structural response and forces.

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

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

PubMed

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

2016-09-13

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

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

NASA Astrophysics Data System (ADS)

Nakajo, Erika; Yabushita, Satoshi

2017-06-01

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

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.

Infrared emission spectra from operating elastohydrodynamic sliding contacts

NASA Technical Reports Server (NTRS)

Lauer, J. L.

1976-01-01

Infrared emission spectra from an operating EHD sliding contact were obtained through a diamond window for an aromatic polymer solute present in equal concentration in four different fluids. Three different temperature ranges, three different loads, and three different speeds for every load were examined. Very sensitive Fourier spectrophotometric (Interferometric) techniques were employed. Band Intensities and band intensity ratios found to depend both on the operating parameters and on the fluid. Fluid film and metal surface temperatures were calculated from the spectra and their dependence on the mechanical parameters plotted. The difference between these temperatures could be plotted against shear rate on one curve for all fluids. However, at the same shear rate the difference between bulk fluid temperature and diamond window temperature was much higher for one of the fluids, a traction fluid, than for the others.

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.

Proceedings - International Conference on Wheel/Rail Load and Displacement Measurement Techniques : January 19-20, 1981

DOT National Transportation Integrated Search

1981-09-01

Measurement of wheel/rail characteristics generates information for improvement of design tools such as model validation, establishment of load spectra and vehicle/track system interaction. Existing and new designs are assessed from evaluation of veh...

Cognitive load, emotion, and performance in high-fidelity simulation among beginning nursing students: a pilot study.

PubMed

Schlairet, Maura C; Schlairet, Timothy James; Sauls, Denise H; Bellflowers, Lois

2015-03-01

Establishing the impact of the high-fidelity simulation environment on student performance, as well as identifying factors that could predict learning, would refine simulation outcome expectations among educators. The purpose of this quasi-experimental pilot study was to explore the impact of simulation on emotion and cognitive load among beginning nursing students. Forty baccalaureate nursing students participated in teaching simulations, rated their emotional state and cognitive load, and completed evaluation simulations. Two principal components of emotion were identified representing the pleasant activation and pleasant deactivation components of affect. Mean rating of cognitive load following simulation was high. Linear regression identiffed slight but statistically nonsignificant positive associations between principal components of emotion and cognitive load. Logistic regression identified a negative but statistically nonsignificant effect of cognitive load on assessment performance. Among lower ability students, a more pronounced effect of cognitive load on assessment performance was observed; this also was statistically non-significant. Copyright 2015, SLACK Incorporated.

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

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

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.

(1)H magnetic resonance spectroscopy of preinvasive and invasive cervical cancer: in vivo-ex vivo profiles and effect of tumor load.

PubMed

Mahon, Marrita M; Cox, I Jane; Dina, Roberto; Soutter, W Patrick; McIndoe, G Angus; Williams, Andreanna D; deSouza, Nandita M

2004-03-01

To compare in vivo (1)H magnetic resonance (MR) spectra of preinvasive and invasive cervical lesions with ex vivo magic angle spinning (MAS) spectra of intact biopsies from the same subjects and to establish the effects of tumor load in the tissue sampled on the findings. A total of 51 subjects (nine with normal cervix, 10 with cervical intraepithelial neoplasia [CIN], and 32 with cervical cancer) underwent endovaginal MR at 1.5 T. Single-voxel (3.4 cm(3)) (1)H MR spectra were acquired and voxel tumor load was calculated (tumor volume within voxel as a percentage of voxel volume). Resonances from triglycerides -CH(2) and -CH(3) and choline-containing compounds (Cho) were correlated with voxel tumor load. Biopsies analyzed by (1)H MAS-MR spectroscopy (MRS) had metabolite levels correlated with tumor load in the sample at histology. In vivo studies detected Cho in normal, CIN, and cancer patients with no significant differences in levels (P = 0.93); levels were independent of voxel tumor load. Triglyceride -CH(2) and -CH(3) signals in-phase with Cho were present in 77% and 29%, respectively, of cancer subjects (but not in normal women or those with CIN), but did not correlate with voxel tumor load. Ex vivo cancer biopsies showed levels of triglycerides -CH(2) and -CH(3) and of Cho that were significantly greater than in normal or CIN biopsies (P < 0.05); levels were independent of the tumor load in the sample. The presence of -CH(2) in vivo predicted the presence of cancer with a sensitivity and specificity of 77.4% and 93.8% respectively, positive (PPV) and negative (NPV) predictive values were 96% and 68.2%; for -CH(2) ex vivo, sensitivity was 100%; specificity, 69%; PPV, 82%; and NPV, 100%. Elevated lipid levels are detected by MRS in vivo and ex vivo in cervical cancer and are independent of tumor load in the volume of tissue sampled. Copyright 2004 Wiley-Liss, Inc.

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

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

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

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

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Novel models and algorithms of load balancing for variable-structured collaborative simulation under HLA/RTI

NASA Astrophysics Data System (ADS)

Yue, Yingchao; Fan, Wenhui; Xiao, Tianyuan; Ma, Cheng

2013-07-01

High level architecture(HLA) is the open standard in the collaborative simulation field. Scholars have been paying close attention to theoretical research on and engineering applications of collaborative simulation based on HLA/RTI, which extends HLA in various aspects like functionality and efficiency. However, related study on the load balancing problem of HLA collaborative simulation is insufficient. Without load balancing, collaborative simulation under HLA/RTI may encounter performance reduction or even fatal errors. In this paper, load balancing is further divided into static problems and dynamic problems. A multi-objective model is established and the randomness of model parameters is taken into consideration for static load balancing, which makes the model more credible. The Monte Carlo based optimization algorithm(MCOA) is excogitated to gain static load balance. For dynamic load balancing, a new type of dynamic load balancing problem is put forward with regards to the variable-structured collaborative simulation under HLA/RTI. In order to minimize the influence against the running collaborative simulation, the ordinal optimization based algorithm(OOA) is devised to shorten the optimization time. Furthermore, the two algorithms are adopted in simulation experiments of different scenarios, which demonstrate their effectiveness and efficiency. An engineering experiment about collaborative simulation under HLA/RTI of high speed electricity multiple units(EMU) is also conducted to indentify credibility of the proposed models and supportive utility of MCOA and OOA to practical engineering systems. The proposed research ensures compatibility of traditional HLA, enhances the ability for assigning simulation loads onto computing units both statically and dynamically, improves the performance of collaborative simulation system and makes full use of the hardware resources.

[Contrast of Z-Pinch X-Ray Yield Measure Technique].

PubMed

Li, Mo; Wang, Liang-ping; Sheng, Liang; Lu, Yi

2015-03-01

Resistive bolometer and scintillant detection system are two mainly Z-pinch X-ray yield measure techniques which are based on different diagnostic principles. Contrasting the results from two methods can help with increasing precision of X-ray yield measurement. Experiments with different load material and shape were carried out on the "QiangGuang-I" facility. For Al wire arrays, X-ray yields measured by the two techniques were largely consistent. However, for insulating coating W wire arrays, X-ray yields taken from bolometer changed with load parameters while data from scintillant detection system hardly changed. Simulation and analysis draw conclusions as follows: (1) Scintillant detection system is much more sensitive to X-ray photons with low energy and its spectral response is wider than the resistive bolometer. Thus, results from the former method are always larger than the latter. (2) The responses of the two systems are both flat to Al plasma radiation. Thus, their results are consistent for Al wire array loads. (3) Radiation form planar W wire arrays is mainly composed of sub-keV soft X-ray. X-ray yields measured by the bolometer is supposed to be accurate because of the nickel foil can absorb almost all the soft X-ray. (4) By contrast, using planar W wire arrays, data from scintillant detection system hardly change with load parameters. A possible explanation is that while the distance between wires increases, plasma temperature at stagnation reduces and spectra moves toward the soft X-ray region. Scintillator is much more sensitive to the soft X-ray below 200 eV. Thus, although the total X-ray yield reduces with large diameter load, signal from the scintillant detection system is almost the same. (5) Both Techniques affected by electron beams produced by the loads.

Raman spectra of single cells with autofluorescence suppression by modulated wavelength excitation

NASA Astrophysics Data System (ADS)

Krafft, Christoph; Dochow, Sebastian; Bergner, Norbert; Clement, Joachim H.; Praveen, Bavishna B.; Mazilu, Michael; Marchington, Rob; Dholakia, Kishan; Popp, Jürgen

2012-01-01

Raman spectroscopy is a non-invasive technique offering great potential in the biomedical field for label-free discrimination between normal and tumor cells based on their biochemical composition. First, this contribution describes Raman spectra of lymphocytes after drying, in laser tweezers, and trapped in a microfluidic environment. Second, spectral differences between lymphocytes and acute myeloid leukemia cells (OCI-AML3) are compared for these three experimental conditions. Significant similarities of difference spectra are consistent with the biological relevance of the spectral features. Third, modulated wavelength Raman spectroscopy has been applied to this model system to demonstrate background suppression. Here, the laser excitation wavelength of 785 nm was modulated with a frequency of 40 mHz by 0.6 nm. 40 spectra were accumulated with an exposure time of 5 seconds each. These data were subjected to principal component analysis to calculate modulated Raman signatures. The loading of the principal component shows characteristics of first derivatives with derivative like band shapes. The derivative of this loading corresponds to a pseudo-second derivative spectrum and enables to determine band positions.

Monitoring of wind load and response for cable-supported bridges in Hong Kong

NASA Astrophysics Data System (ADS)

Wong, Kai-yuen; Chan, Wai-Yee K.; Man, King-Leung

2001-08-01

Structural health monitoring for the three cable-supported bridges located in the West of Hong Kong or the Tsing Ma Control Area has been carried out since the opening of these bridges to public traffic. The three cable-supported bridges are referred to as the Tsing Ma (suspension) Bridge, the Kap Shui Mun (cable-stayed) Bridge and the Ting Kau (cable-stayed) Bridge. The structural health monitoring works involved are classified as six monitoring categories, namely, wind load and response, temperature load and response, traffic load and response, geometrical configuration monitoring, strains and stresses/forces monitoring and global dynamic characteristics monitoring. As wind loads and responses had been a major concern in the design and construction stages, this paper therefore outlines the work of wind load and response monitoring on Tsing Ma, Kap Shui Mun and Ting Kau Bridges. The paper starts with a brief description of the sensory systems. The description includes the layout and performance requirements of sensory systems for wind load and responses monitoring. Typical results of wind load and response monitoring in graphical forms are then presented. These graphical forms include the plots of wind rose diagrams, wind incidences vs wind speeds, wind turbulence intensities, wind power spectra, gust wind factors, coefficient of terrain roughness, extreme wind analyses, deck deflections/rotations vs wind speeds, acceleration spectra, acceleration/displacement contours, and stress demand ratios. Finally conclusions on wind load and response monitoring on the three cable-supported bridges are drawn.

Predicting overload-affected fatigue crack growth in steels

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

Skorupa, M.; Skorupa, A.; Ladecki, B.

1996-12-01

The ability of semi-empirical crack closure models to predict the effect of overloads on fatigue crack growth in low-alloy steels has been investigated. With this purpose, the CORPUS model developed for aircraft metals and spectra has been checked first through comparisons between the simulated and observed results for a low-alloy steel. The CORPUS predictions of crack growth under several types of simple load histories containing overloads appeared generally unconservative which prompted the authors to formulate a new model, more suitable for steels. With the latter approach, the assumed evolution of the crack opening stress during the delayed retardation stage hasmore » been based on experimental results reported for various steels. For all the load sequences considered, the predictions from the proposed model appeared to be by far more accurate than those from CORPUS. Based on the analysis results, the capability of semi-empirical prediction concepts to cover experimentally observed trends that have been reported for sequences with overloads is discussed. Finally, possibilities of improving the model performance are considered.« less

Characterization and development of truck load spectra and growth factors for current and future pavement design practices in Louisiana.

DOT National Transportation Integrated Search

2011-07-01

For pavement design practices, several factors must be considered to ensure good pavement performance over the anticipated life cycle. : Such factors include, but are not limited to, the type of paving materials, traffic loading characteristics, prev...

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.

Space Shuttle Transportation (Roll-Out) Loads Diagnostics

NASA Technical Reports Server (NTRS)

Elliott, Kenny B.; Buehrle, Ralph D.; James, George H.; Richart, Jene A.

2005-01-01

The Space Transportation System (STS) consists of three primary components; an Orbiter Vehicle, an External Fuel Tank, and two Solid Rocket Boosters. The Orbiter Vehicle and Solid Rocket Boosters are reusable components, and as such, they are susceptible to durability issues. Recently, the fatigue load spectra for these components have been updated to include load histories acquired during the rollout phase of the STS processing for flight. Using traditional program life assessment techniques, the incorporation of these "rollout" loads produced unacceptable life estimates for certain Orbiter structural members. As a result, the Space Shuttle System Engineering and Integration Office has initiated a program to re-assess the method used for developing the "rollout" loads and performing the life assessments. In the fall of 2003 a set of tests were preformed to provide information to either validate existing load spectra estimation techniques or generate new load spectra estimation methods. Acceleration and strain data were collected from two rollouts of a partial-stack configuration of the Space Shuttle. The partial stack configuration consists of two Solid Rocket Boosters tied together at the upper External Tank attachment locations mounted on the Mobile Launch Platform carried by a Crawler Transporter (CT). In the current analysis, the data collected from this test is examined for consistency in speed, surface condition effects, and the characterization of the forcing function. It is observed that the speed of the CT is relatively stable. The dynamic response acceleration of the partial-stack is slightly sensitive to the surface condition of the road used for transport, and the dynamic response acceleration of the partial-stack generally increases as the transport speed increases. However, the speed sensitivity is dependent on the measurement location. Finally, the character of the forcing function is narrow-banded with the primary drivers being harmonics of two CT speed dependent excitations. One source is an excitation due to the CT treads striking the road surface, and the second is unknown.

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.

Acoustics Research of Propulsion Systems

NASA Technical Reports Server (NTRS)

Gao, Ximing; Houston, Janice D.

2014-01-01

The liftoff phase induces some of the highest acoustic loading over a broad frequency for a launch vehicle. These external acoustic environments are used in the prediction of the internal vibration responses of the vehicle and components. Thus, predicting these liftoff acoustic environments is critical to the design requirements of any launch vehicle but there are challenges. Present liftoff vehicle acoustic environment prediction methods utilize stationary data from previously conducted hold-down tests; i.e. static firings conducted in the 1960's, to generate 1/3 octave band Sound Pressure Level (SPL) spectra. These data sets are used to predict the liftoff acoustic environments for launch vehicles. To facilitate the accuracy and quality of acoustic loading, predictions at liftoff for future launch vehicles such as the Space Launch System (SLS), non-stationary flight data from the Ares I-X were processed in PC-Signal in two forms which included a simulated hold-down phase and the entire launch phase. In conjunction, the Prediction of Acoustic Vehicle Environments (PAVE) program was developed in MATLAB to allow for efficient predictions of sound pressure levels (SPLs) as a function of station number along the vehicle using semiempirical methods. This consisted, initially, of generating the Dimensionless Spectrum Function (DSF) and Dimensionless Source Location (DSL) curves from the Ares I-X flight data. These are then used in the MATLAB program to generate the 1/3 octave band SPL spectra. Concluding results show major differences in SPLs between the hold-down test data and the processed Ares IX flight data making the Ares I-X flight data more practical for future vehicle acoustic environment predictions.

Extraneous torque and compensation control on the electric load simulator

NASA Astrophysics Data System (ADS)

Jiao, Zongxia; Li, Chenggong; Ren, Zhiting

2003-09-01

In this paper a novel motor-drive load simulator based on compensation control strategy is proposed and designed. Through analyzing the torque control system consisting of DC torque motor, PWM module and torque sensor, it is shown that performance of the motor-drive load simulator is possible to be as good as that of the electro-hydraulic load simulator in the range of small torque. In the course of loading, the rotation of the actuator would cause a strong disturbance torque through the motor back-EMF, which produces extraneous torque similar as in electro-hydraulic load simulator. This paper analyzes the cause of extraneous torque inside the torque motor in detail and presents an appropriate compensation control with which the extraneous torque can be compensated and the good performance of the torque control system can be obtained. The results of simulation indicate that the compensation is very effective and the track performance is according with the request.

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

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

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

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

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

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

PubMed

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

2016-10-05

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

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

DTIC Science & Technology

2014-11-14

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

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

PubMed

Nascimento, Daniel R; DePrince, A Eugene

2017-07-06

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

Simulation of short-term electric load using an artificial neural network

NASA Astrophysics Data System (ADS)

Ivanin, O. A.

2018-01-01

While solving the task of optimizing operation modes and equipment composition of small energy complexes or other tasks connected with energy planning, it is necessary to have data on energy loads of a consumer. Usually, there is a problem with obtaining real load charts and detailed information about the consumer, because a method of load-charts simulation on the basis of minimal information should be developed. The analysis of work devoted to short-term loads prediction allows choosing artificial neural networks as a most suitable mathematical instrument for solving this problem. The article provides an overview of applied short-term load simulation methods; it describes the advantages of artificial neural networks and offers a neural network structure for electric loads of residential buildings simulation. The results of modeling loads with proposed method and the estimation of its error are presented.

Limitations of subjective cognitive load measures in simulation-based procedural training.

PubMed

Naismith, Laura M; Cheung, Jeffrey J H; Ringsted, Charlotte; Cavalcanti, Rodrigo B

2015-08-01

The effective implementation of cognitive load theory (CLT) to optimise the instructional design of simulation-based training requires sensitive and reliable measures of cognitive load. This mixed-methods study assessed relationships between commonly used measures of total cognitive load and the extent to which these measures reflected participants' experiences of cognitive load in simulation-based procedural skills training. Two groups of medical residents (n = 38) completed three questionnaires after participating in simulation-based procedural skills training sessions: the Paas Cognitive Load Scale; the NASA Task Load Index (TLX), and a cognitive load component (CLC) questionnaire we developed to assess total cognitive load as the sum of intrinsic load (how complex the task is), extraneous load (how the task is presented) and germane load (how the learner processes the task for learning). We calculated Pearson's correlation coefficients to assess agreement among these instruments. Group interviews explored residents' perceptions about how the simulation sessions contributed to their total cognitive load. Interviews were audio-recorded, transcribed and subjected to qualitative content analysis. Total cognitive load scores differed significantly according to the instrument used to assess them. In particular, there was poor agreement between the Paas Scale and the TLX. Quantitative and qualitative findings supported intrinsic cognitive load as synonymous with mental effort (Paas Scale), mental demand (TLX) and task difficulty and complexity (CLC questionnaire). Additional qualitative themes relating to extraneous and germane cognitive loads were not reflected in any of the questionnaires. The Paas Scale, TLX and CLC questionnaire appear to be interchangeable as measures of intrinsic cognitive load, but not of total cognitive load. A more complete understanding of the sources of extraneous and germane cognitive loads in simulation-based training contexts is necessary to determine how best to measure and assess their effects on learning and performance outcomes. © 2015 John Wiley & Sons Ltd.

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

PubMed

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

2016-06-01

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

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources

PubMed Central

Ghorbani, Mahdi; Davenport, David

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

Appelbe, B.; Chittenden, J.

2015-10-01

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

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

PubMed

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

2018-09-01

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

Large Survey of Neutron Spectrum Moments Due to ICF Drive Asymmetry

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

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

PubMed

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

2002-09-01

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

Spreadsheet-Based Program for Simulating Atomic Emission Spectra

ERIC Educational Resources Information Center

Flannigan, David J.

2014-01-01

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

Establishment method of a mixture model and its practical application for transmission gears in an engineering vehicle

NASA Astrophysics Data System (ADS)

Wang, Jixin; Wang, Zhenyu; Yu, Xiangjun; Yao, Mingyao; Yao, Zongwei; Zhang, Erping

2012-09-01

Highly versatile machines, such as wheel loaders, forklifts, and mining haulers, are subject to many kinds of working conditions, as well as indefinite factors that lead to the complexity of the load. The load probability distribution function (PDF) of transmission gears has many distributions centers; thus, its PDF cannot be well represented by just a single-peak function. For the purpose of representing the distribution characteristics of the complicated phenomenon accurately, this paper proposes a novel method to establish a mixture model. Based on linear regression models and correlation coefficients, the proposed method can be used to automatically select the best-fitting function in the mixture model. Coefficient of determination, the mean square error, and the maximum deviation are chosen and then used as judging criteria to describe the fitting precision between the theoretical distribution and the corresponding histogram of the available load data. The applicability of this modeling method is illustrated by the field testing data of a wheel loader. Meanwhile, the load spectra based on the mixture model are compiled. The comparison results show that the mixture model is more suitable for the description of the load-distribution characteristics. The proposed research improves the flexibility and intelligence of modeling, reduces the statistical error and enhances the fitting accuracy, and the load spectra complied by this method can better reflect the actual load characteristic of the gear component.

LOADING SIMULATION PROGRAM C

EPA Pesticide Factsheets

LSPC is the Loading Simulation Program in C++, a watershed modeling system that includes streamlined Hydrologic Simulation Program Fortran (HSPF) algorithms for simulating hydrology, sediment, and general water quality

Response spectrum method for extreme wave loading with higher order components of drag force

NASA Astrophysics Data System (ADS)

Reza, Tabeshpour Mohammad; Mani, Fatemi Dezfouli; Ali, Dastan Diznab Mohammad; Saied, Mohajernasab; Saied, Seif Mohammad

2017-03-01

Response spectra of fixed offshore structures impacted by extreme waves are investigated based on the higher order components of the nonlinear drag force. In this way, steel jacket platforms are simplified as a mass attached to a light cantilever cylinder and their corresponding deformation response spectra are estimated by utilizing a generalized single degree of freedom system. Based on the wave data recorded in the Persian Gulf region, extreme wave loading conditions corresponding to different return periods are exerted on the offshore structures. Accordingly, the effect of the higher order components of the drag force is considered and compared to the linearized state for different sea surface levels. When the fundamental period of the offshore structure is about one third of the main period of wave loading, the results indicate the linearized drag term is not capable of achieving a reliable deformation response spectrum.

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.

[Using neural networks based template matching method to obtain redshifts of normal galaxies].

PubMed

Xu, Xin; Luo, A-li; Wu, Fu-chao; Zhao, Yong-heng

2005-06-01

Galaxies can be divided into two classes: normal galaxy (NG) and active galaxy (AG). In order to determine NG redshifts, an automatic effective method is proposed in this paper, which consists of the following three main steps: (1) From the template of normal galaxy, the two sets of samples are simulated, one with the redshift of 0.0-0.3, the other of 0.3-0.5, then the PCA is used to extract the main components, and train samples are projected to the main component subspace to obtain characteristic spectra. (2) The characteristic spectra are used to train a Probabilistic Neural Network to obtain a Bayes classifier. (3) An unknown real NG spectrum is first inputted to this Bayes classifier to determine the possible range of redshift, then the template matching is invoked to locate the redshift value within the estimated range. Compared with the traditional template matching technique with an unconstrained range, our proposed method not only halves the computational load, but also increases the estimation accuracy. As a result, the proposed method is particularly useful for automatic spectrum processing produced from a large-scale sky survey project.

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

A Hybrid Demand Response Simulator Version 1.0

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

2012-05-02

A hybrid demand response simulator is developed to test different control algorithms for centralized and distributed demand response (DR) programs in a small distribution power grid. The HDRS is designed to model a wide variety of DR services such as peak having, load shifting, arbitrage, spinning reserves, load following, regulation, emergency load shedding, etc. The HDRS does not model the dynamic behaviors of the loads, rather, it simulates the load scheduling and dispatch process. The load models include TCAs (water heaters, air conditioners, refrigerators, freezers, etc) and non-TCAs (lighting, washer, dishwasher, etc.) The ambient temperature changes, thermal resistance, capacitance, andmore » the unit control logics can be modeled for TCA loads. The use patterns of the non-TCA can be modeled by probability of use and probabilistic durations. Some of the communication network characteristics, such as delays and errors, can also be modeled. Most importantly, because the simulator is modular and greatly simplified the thermal models for TCA loads, it is very easy and fast to be used to test and validate different control algorithms in a simulated environment.« less

Three Dimensional Constraint Effects on the Estimated (Delta)CTOD during the Numerical Simulation of Different Fatigue Threshold Testing Techniques

NASA Technical Reports Server (NTRS)

Seshadri, Banavara R.; Smith, Stephen W.

2007-01-01

Variation in constraint through the thickness of a specimen effects the cyclic crack-tip-opening displacement (DELTA CTOD). DELTA CTOD is a valuable measure of crack growth behavior, indicating closure development, constraint variations and load history effects. Fatigue loading with a continual load reduction was used to simulate the load history associated with fatigue crack growth threshold measurements. The constraint effect on the estimated DELTA CTOD is studied by carrying out three-dimensional elastic-plastic finite element simulations. The analysis involves numerical simulation of different standard fatigue threshold test schemes to determine how each test scheme affects DELTA CTOD. The American Society for Testing and Materials (ASTM) prescribes standard load reduction procedures for threshold testing using either the constant stress ratio (R) or constant maximum stress intensity (K(sub max)) methods. Different specimen types defined in the standard, namely the compact tension, C(T), and middle cracked tension, M(T), specimens were used in this simulation. The threshold simulations were conducted with different initial K(sub max) values to study its effect on estimated DELTA CTOD. During each simulation, the DELTA CTOD was estimated at every load increment during the load reduction procedure. Previous numerical simulation results indicate that the constant R load reduction method generates a plastic wake resulting in remote crack closure during unloading. Upon reloading, this remote contact location was observed to remain in contact well after the crack tip was fully open. The final region to open is located at the point at which the load reduction was initiated and at the free surface of the specimen. However, simulations carried out using the constant Kmax load reduction procedure did not indicate remote crack closure. Previous analysis results using various starting K(sub max) values and different load reduction rates have indicated DELTA CTOD is independent of specimen size. A study of the effect of specimen thickness and geometry on the measured DELTA CTOD for various load reduction procedures and its implication in the estimation of fatigue crack growth threshold values is discussed.

Single Molecule Raman Spectroscopy Under High Pressure

NASA Astrophysics Data System (ADS)

Fu, Yuanxi; Dlott, Dana

2014-06-01

Pressure effects on surface-enhanced Raman scattering spectra of Rhdoamine 6G adsorbed on silver nanoparticle surfaces was studied using a confocal Raman microscope. Colloidal silver nanoparticles were treated with Rhodamine 6G (R6G) and its isotopically substituted partner, R6G-d4. Mixed isotopomers let us identify single-molecule spectra, since multiple-molecule spectra would show vibrational transitions from both species. The nanoparticles were embedded into a poly vinyl alcohol film, and loaded into a diamond anvil cell for the high-pressure Raman scattering measurement. Argon was the pressure medium. Ambient pressure Raman scattering spectra showed few single-molecule spectra. At moderately high pressure ( 1GPa), a surprising effect was observed. The number of sites with observable spectra decreased dramatically, and most of the spectra that could be observed were due to single molecules. The effects of high pressure suppressed the multiple-molecule Raman sites, leaving only the single-molecule sites to be observed.

Composite load spectra for select space propulsion structural components

NASA Technical Reports Server (NTRS)

Newell, James F.; Ho, Hing W.

1991-01-01

This report summarizes the development for: (1) correlation fields; (2) applications to liquid oxygen post; (3) models for pressure fluctuatios and vibration loads fluctuations; (4) additions to expert systems; and (5) scaling criteria. Implementation to computer code is also described. Demonstration sample cases are included with additional applications to engine duct and pipe bend.

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.

An Update of Recent Phits Code

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Sato, Tatsuhiko; Niita, Koji; Iwase, Hiroshi; Iwamoto, Yosuke; Matsuda, Norihiro; Nakashima, Hiroshi; Sakamoto, Yukio; Gustafsson, Katarina; Mancusi, Davide

We will first present the current status of the General-Purpose Particle and Heavy-Ion Transport code System (PHITS). In particular, we will describe benchmarking of calculated cross sections against measurements; we will introduce a relativistically covariant version of JQMD, called R- JQMD, that features an improved ground-state initialization algorithm, and we will show heavyion charge-changing cross sections simulated with R-JQMD and compare them to experimental data and to results predicted by the JQMD model. We will also show calculations of dose received by aircrews and personnel in space from cosmic radiation. In recent years, many countries have issued regulations or recommendations to set annual dose limitations for aircrews. Since estimation of cosmic-ray spectra in the atmosphere is an essential issue for the evaluation of aviation doses we have calculated these spectra using PHITS. The accuracy of the simulation, which has well been verified by experimental data taken under various conditions, will be presented together with a software called EXPACS-V, that can visualize the cosmic-ray dose rates at ground level or at a certain altitude on the map of Google Earth, using the PHITS based Analytical Radiation Model in the Atmosphere (PARMA). PARMA can instantaneously calculate the cosmic-ray spectra anywhere in the world by specifying the atmospheric depth, the vertical cut-off rigidity and the force-field potential. For the purpose of examining the applicability of PHITS to the shielding design in space, the absorbed doses in a tissue equivalent water phantom inside an imaginary space vessel has been estimated for different shielding materials of different thicknesses. The results confirm previous results which indicate that PHITS is a suitable tool when performing shielding design studies of spacecrafts. Finally we have used PHITS for the calculations of depth-dose distributions in MATROSHKA, which is an ESA project dedicated to determining the radiation load on astronauts within and outside the International Space Station (ISS).

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

PubMed

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

2017-10-14

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

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

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

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

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

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

DOE PAGES

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

2017-04-20

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

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.

Instrumentation, control and data management for the MIST (Modular Integrated Utility System) Facility

NASA Technical Reports Server (NTRS)

Celino, V. A.

1977-01-01

An appendix providing the technical data required for computerized control and/or monitoring of selected MIST subsystems is presented. Specific computerized functions to be performed are as follows: (1) Control of the MIST heating load simulator and monitoring of the diesel engine generators' cooling system; (2) Control of the MIST heating load simulator and MIST heating subsystem including the heating load simulator; and (3) Control of the MIST air conditioning load simulator subsystem and the MIST air conditioning subsystem, including cold thermal storage and condenser water flows.

A novel stochastic modeling method to simulate cooling loads in residential districts

DOE PAGES

An, Jingjing; Yan, Da; Hong, Tianzhen; ...

2017-09-04

District cooling systems are widely used in urban residential communities in China. Most of such systems are oversized, which leads to wasted investment, low operational efficiency and, thus, waste of energy. The accurate prediction of district cooling loads that can support the rightsizing of cooling plant equipment remains a challenge. This study develops a novel stochastic modeling method that consists of (1) six prototype house models representing most apartments in a district, (2) occupant behavior models of residential buildings reflecting their spatial and temporal diversity as well as their complexity based on a large-scale residential survey in China, and (3)more » a stochastic sampling process to represent all apartments and occupants in the district. The stochastic method was applied to a case study using the Designer's Simulation Toolkit (DeST) to simulate the cooling loads of a residential district in Wuhan, China. The simulation results agreed well with the measured data based on five performance metrics representing the aggregated cooling consumption, the peak cooling loads, the spatial load distribution, the temporal load distribution and the load profiles. Two prevalent simulation methods were also employed to simulate the district cooling loads. Here, the results showed that oversimplified assumptions about occupant behavior could lead to significant overestimation of the peak cooling load and the total cooling loads in the district. Future work will aim to simplify the workflow and data requirements of the stochastic method for its application, and to explore its use in predicting district heating loads and in commercial or mixed-use districts.« less

A novel stochastic modeling method to simulate cooling loads in residential districts

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

An, Jingjing; Yan, Da; Hong, Tianzhen

District cooling systems are widely used in urban residential communities in China. Most of such systems are oversized, which leads to wasted investment, low operational efficiency and, thus, waste of energy. The accurate prediction of district cooling loads that can support the rightsizing of cooling plant equipment remains a challenge. This study develops a novel stochastic modeling method that consists of (1) six prototype house models representing most apartments in a district, (2) occupant behavior models of residential buildings reflecting their spatial and temporal diversity as well as their complexity based on a large-scale residential survey in China, and (3)more » a stochastic sampling process to represent all apartments and occupants in the district. The stochastic method was applied to a case study using the Designer's Simulation Toolkit (DeST) to simulate the cooling loads of a residential district in Wuhan, China. The simulation results agreed well with the measured data based on five performance metrics representing the aggregated cooling consumption, the peak cooling loads, the spatial load distribution, the temporal load distribution and the load profiles. Two prevalent simulation methods were also employed to simulate the district cooling loads. Here, the results showed that oversimplified assumptions about occupant behavior could lead to significant overestimation of the peak cooling load and the total cooling loads in the district. Future work will aim to simplify the workflow and data requirements of the stochastic method for its application, and to explore its use in predicting district heating loads and in commercial or mixed-use districts.« less

Coupling CP-MD simulations and X-ray absorption spectroscopy: exploring the structure of oxaliplatin in aqueous solution.

PubMed

Beret, Elizabeth C; Provost, Karine; Müller, Diane; Marcos, Enrique Sánchez

2009-09-10

A combined experimental-theoretical approach applying X-ray absorption spectroscopy and ab initio molecular dynamics (CP-MD) simulations is used to get insight into the structural determination of oxaliplatin, a third-generation anticancer drug of the cisplatin family, in aqueous solution. Experimental Pt L(III)-edge EXAFS and XANES spectra of oxaliplatin in water are compared with theoretical XAS spectra. The latter are obtained as statistically averaged spectra computed for a set of selected snapshots extracted from the MD trajectory of ethyldiamineoxalatoplatinum(II) (EDO-Pt) in liquid water. This compound is a simplified structure of oxaliplatin, where the outer part of the cyclohexane ring contained in the cyclohexanediamine ligand of oxaliplatin has been removed. We show that EDO-Pt is an appropriate model to simulate the spectroscopical properties of oxaliplatin given that the cyclohexane ring does not generate particular features in neither the EXAFS nor the XANES spectra. The computation of average EXAFS spectra using structures from the MD simulation in which atoms are selected according to different cutoff radii around the Pt center allows the assignment of spectral features to particular structural motifs, both in k and R-spaces. The outer oxygen atoms of the oxalate ligand (R(Pt-O(II)) = 3.97 +/- 0.03 A) are responsible for a well-defined hump at around 6.5 A(-1) in the k(2)-weighted EXAFS spectrum. The conventional EXAFS analysis data procedure is reexamined by its application to the simulated average EXAFS spectra. The structural parameters resulting from the fit may then be compared with those obtained from the simulation, providing an estimation of the methodological error associated with the global fitting procedure. A thorough discussion on the synergy between the experimental and theoretical XAS approaches is presented, and evidence for the detection of a slight hydration structure around the Pt complex is shown, leading to the suggestion of a new challenge to experimental XAS measurements.

A New NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA): Application to Angle-Resolved X-ray Photoelectron Spectroscopy of HfO2, ZrO2, HfSiO4, and ZrSiO4 Films on Silicon

NASA Astrophysics Data System (ADS)

Powell, C. J.; Smekal, W.; Werner, W. S. M.

2005-09-01

We describe a new NIST database for the Simulation of Electron Spectra for Surface Analysis (SESSA). This database provides data for the many parameters needed in quantitative Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). In addition, AES and XPS spectra can be simulated for layered samples. The simulated spectra, for layer compositions and thicknesses specified by the user, can be compared with measured spectra. The layer compositions and thicknesses can then be adjusted to find maximum consistency between simulated and measured spectra. In this way, AES and XPS can provide more detailed characterization of multilayer thin-film materials. We report on the use of SESSA for determining the thicknesses of HfO2, ZrO2, HfSiO4, and ZrSiO4 films on Si by angle-resolved XPS. Practical effective attenuation lengths (EALs) have been computed from SESSA as a function of film thickness and photoelectron emission angle (i.e., to simulate the effects of tilting the sample). These EALs have been compared with similar values obtained from the NIST Electron Effective-Attenuation-Length Database (SRD 82). Generally good agreement was found between corresponding EAL values, but there were differences for film thicknesses less than the inelastic mean free path of the photoelectrons in the overlayer film. These differences are due to a simplifying approximation in the algorithm used to compute EALs in SRD 82. SESSA, with realistic cross sections for elastic and inelastic scattering in the film and substrate materials, is believed to provide more accurate EALs than SRD 82 for thin-film thickness measurements, particularly in applications where the film and substrate have different electron-scattering properties.

A New NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA): Application to Angle-Resolved X-ray Photoelectron Spectroscopy of HfO2, ZrO2, HfSiO4, and ZrSiO4 Films on Silicon

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

Powell, C.J.; Smekal, W.; Werner, W.S.M.

2005-09-09

We describe a new NIST database for the Simulation of Electron Spectra for Surface Analysis (SESSA). This database provides data for the many parameters needed in quantitative Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). In addition, AES and XPS spectra can be simulated for layered samples. The simulated spectra, for layer compositions and thicknesses specified by the user, can be compared with measured spectra. The layer compositions and thicknesses can then be adjusted to find maximum consistency between simulated and measured spectra. In this way, AES and XPS can provide more detailed characterization of multilayer thin-film materials. Wemore » report on the use of SESSA for determining the thicknesses of HfO2, ZrO2, HfSiO4, and ZrSiO4 films on Si by angle-resolved XPS. Practical effective attenuation lengths (EALs) have been computed from SESSA as a function of film thickness and photoelectron emission angle (i.e., to simulate the effects of tilting the sample). These EALs have been compared with similar values obtained from the NIST Electron Effective-Attenuation-Length Database (SRD 82). Generally good agreement was found between corresponding EAL values, but there were differences for film thicknesses less than the inelastic mean free path of the photoelectrons in the overlayer film. These differences are due to a simplifying approximation in the algorithm used to compute EALs in SRD 82. SESSA, with realistic cross sections for elastic and inelastic scattering in the film and substrate materials, is believed to provide more accurate EALs than SRD 82 for thin-film thickness measurements, particularly in applications where the film and substrate have different electron-scattering properties.« less

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, Gerardo; Bonito, Laura; Lampasi, Alessandro; Revellino, Paola; Guerriero, Luigi; Sappa, Giuseppe; Guadagno, Francesco Maria

2016-04-01

The SiSeRHMap (simulator for mapped seismic response using a hybrid model) is a computerized methodology capable of elaborating prediction maps of seismic response in terms of acceleration spectra. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code architecture composed of five interdependent modules. A GIS (geographic information system) cubic model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A meta-modelling process confers a hybrid nature to the methodology. In this process, the one-dimensional (1-D) linear equivalent analysis produces acceleration response spectra for a specified number of site profiles using one or more input motions. The shear wave velocity-thickness profiles, defined as trainers, are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Emul-spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated evolutionary algorithm (EA) and the Levenberg-Marquardt algorithm (LMA) as the final optimizer. In the final step, the GCM maps executor module produces a serial map set of a stratigraphic seismic response at different periods, grid solving the calibrated Emul-spectra model. In addition, the spectra topographic amplification is also computed by means of a 3-D validated numerical prediction model. This model is built to match the results of the numerical simulations related to isolate reliefs using GIS morphometric data. In this way, different sets of seismic response maps are developed on which maps of design acceleration response spectra are also defined by means of an enveloping technique.

Characterizing the uncertainty in holddown post load measurements

NASA Technical Reports Server (NTRS)

Richardson, J. A.; Townsend, J. S.

1993-01-01

In order to understand unexpectedly erratic load measurements in the launch-pad supports for the space shuttle, the sensitivities of the load cells in the supports were analyzed using simple probabilistic techniques. NASA engineers use the loads in the shuttle's supports to calculate critical stresses in the shuttle vehicle just before lift-off. The support loads are measured with 'load cells' which are actually structural components of the mobile launch platform which have been instrumented with strain gauges. Although these load cells adequately measure vertical loads, the horizontal load measurements have been erratic. The load measurements were simulated in this study using Monte Carlo simulation procedures. The simulation studies showed that the support loads are sensitive to small deviations in strain and calibration. In their current configuration, the load cells will not measure loads with sufficient accuracy to reliably calculate stresses in the shuttle vehicle. A simplified model of the holddown post (HDP) load measurement system was used to study the effect on load measurement accuracy for several factors, including load point deviations, gauge heights, and HDP geometry.

A comparison of measured wind park load histories with the WISPER and WISPERX load spectra

NASA Astrophysics Data System (ADS)

Kelley, N. D.

1995-01-01

The blade-loading histories from two adjacent Micon 65/13 wind turbines are compared with the variable-amplitude test-loading histories known as the WISPER and WISPERX spectra. These standardized loading sequences were developed from blade flapwise load histories taken from nine different horizontal-axis wind turbines operating under a wide range of conditions in Europe. The subject turbines covered a broad spectrum of rotor diameters, materials, and operating environments. The final loading sequences were developed as a joint effort of thirteen different European organizations. The goal was to develop a meaningful loading standard for horizontal-axis wind turbine blades that represents common interaction effects seen in service. In 1990, NREL made extensive load measurements on two adjacent Micon 65/13 wind turbines in simultaneous operation in the very turbulent environment of a large wind park. Further, before and during the collection of the loads data, comprehensive measurements of the statistics of the turbulent environment were obtained at both the turbines under test and at two other locations within the park. The trend to larger but lighter wind turbine structures has made an understanding of the expected lifetime loading history of paramount importance. Experience in the US has shown that the turbulence-induced loads associated with multi-row wind parks in general are much more severe than for turbines operating individually or within widely spaced environments. Multi-row wind parks are much more common in the US than in Europe. In this paper we report on our results in applying the methodology utilized to develop the WISPER and WISPERX standardized loading sequences using the available data from the Micon turbines. While the intended purpose of the WISPER sequences were not to represent a specific operating environment, we believe the exercise is useful, especially when a turbine design is likely to be installed in a multi-row wind park.

Preparation of N-doped ZnO-loaded halloysite nanotubes catalysts with high solar-light photocatalytic activity.

PubMed

Cheng, Zhi-Lin; Sun, Wei

2015-01-01

N-doped ZnO nanoparticles were successfully assembled into hollow halloysite nanotubes (HNTs) by using the impregnation method. The catalysts based on N-doped ZnO-loaded HNTs nanocomposites (N-doped ZnO/HNTs) were characterized by X-ray diffraction (XRD), transmission electron microscopy-energy dispersive X-ray (TEM-EDX), scanning electron microscopy-energy dispersive X-ray (SEM-EDX), UV-vis and Fourier transform infrared spectroscopy (FT-IR) techniques. The XRD pattern showed ZnO nanoparticles with hexagonal structure loaded on HNTs. The TEM-EDX analysis indicated ZnO particles with the crystal size of ca.10 nm scattered in hollow structure of HNTs, and furthermore the concentration of N atom in nanocomposites was up to 2.31%. The SEM-EDX verified most of N-ZnO nanoparticles existing in hollow nanotubes of HNTs. Besides containing an obvious ultraviolet absorbance band, the UV-vis spectra of the N-doped ZnO/HNTs catalysts showed an available visible absorbance band by comparing to HNTs and non-doped ZnO/HNTs. The photocatalytic activity of the N-doped ZnO/HNTs catalysts was evaluated by the degradation of methyl orange (MO) solution with the concentration of 20 mg/L under the simulated solar-light irradiation. The result showed that the N-doped ZnO/HNTs catalyst exhibited a desirable solar-light photocatalytic activity.

Automated wind load characterization of wind turbine structures by embedded model updating

NASA Astrophysics Data System (ADS)

Swartz, R. Andrew; Zimmerman, Andrew T.; Lynch, Jerome P.

2010-04-01

The continued development of renewable energy resources is for the nation to limit its carbon footprint and to enjoy independence in energy production. Key to that effort are reliable generators of renewable energy sources that are economically competitive with legacy sources. In the area of wind energy, a major contributor to the cost of implementation is large uncertainty regarding the condition of wind turbines in the field due to lack of information about loading, dynamic response, and fatigue life of the structure expended. Under favorable circumstances, this uncertainty leads to overly conservative designs and maintenance schedules. Under unfavorable circumstances, it leads to inadequate maintenance schedules, damage to electrical systems, or even structural failure. Low-cost wireless sensors can provide more certainty for stakeholders by measuring the dynamic response of the structure to loading, estimating the fatigue state of the structure, and extracting loading information from the structural response without the need of an upwind instrumentation tower. This study presents a method for using wireless sensor networks to estimate the spectral properties of a wind turbine tower loading based on its measured response and some rudimentary knowledge of its structure. Structural parameters are estimated via model-updating in the frequency domain to produce an identification of the system. The updated structural model and the measured output spectra are then used to estimate the input spectra. Laboratory results are presented indicating accurate load characterization.

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.

Bond Length Dependence on Quantum States as Shown by Spectroscopy

ERIC Educational Resources Information Center

Lim, Kieran F.

2005-01-01

A discussion on how a spreadsheet simulation of linear-molecular spectra could be used to explore the dependence of rotational band spacing and contours on average bond lengths in the initial and final quantum states is presented. The simulation of hydrogen chloride IR, iodine UV-vis, and nitrogen UV-vis spectra clearly show whether the average…

SU-E-T-107: An Investigation Into Attenuation Effects On the Energy Spectrum for {sup 137}Cs Using Monte Carlo Techniques

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

Taneja, S; Bartol, L; Culberson, W

2015-06-15

Purpose: The calibration of radiation protection instrumentation including ionization chambers, scintillators, and Geiger Mueller (GM) counters used as survey meters are often done using {sup 137}Cs irradiators. During calibration, irradiators use a combination of attenuators with various thicknesses to modulate the beam to a known air-kerma rate. The variations in energy spectra as a result of these attenuators are not accounted for and may play a role in the energy-dependent response of survey meters. This study uses an experimentally validated irradiator geometry modeled in the MCNP5 transport code to characterize the effects of attenuation on the energy spectrum. Methods: Amore » Hopewell Designs G-10 {sup 137}Cs irradiator with lead attenuators of thicknesses of 0.635, 1.22, 2.22, and 4.32 cm, was used in this study. The irradiator geometry was modeled in MCNP5 and validated by comparing measured and simulated percent depth dose (PDD) and cross-field profiles. Variations in MCNP5 simulated spectra with increasing amounts of attenuation were characterized using the relative intensity of the 662 keV peak and the average energy. Results: Simulated and measured PDDs and profiles agreed within the associated uncertainty. The relative intensity of the 662 keV peak for simulated spectra normalized to the intensity of the unattenuated spectra ranged from 0.16% to 100% based on attenuation thickness. The average energy for simulated spectra for attenuators ranged from 582 keV with no attenuation to 653 keV with 5.54 cm of attenuation. Statistical uncertainty for MCNP5 simulations ranged from 0.11% to 3.69%. Conclusion: This study successfully used MCNP5 to validate a {sup 137}Cs irradiator geometry and characterize variations in energy spectra between different amounts of attenuation. Variations in the average energy of up to 12% were determined through simulations, and future work will aim to determine the effects of these differences on survey meter response and calibration.« less

Surface enhanced fluorescence of anti-tumoral drug emodin adsorbed on silver nanoparticles and loaded on porous silicon

NASA Astrophysics Data System (ADS)

Hernandez, Margarita; Recio, Gonzalo; Martin-Palma, Raul J.; Garcia-Ramos, Jose V.; Domingo, Concepcion; Sevilla, Paz

2012-07-01

Fluorescence spectra of anti-tumoral drug emodin loaded on nanostructured porous silicon have been recorded. The use of colloidal nanoparticles allowed embedding of the drug without previous porous silicon functionalization and leads to the observation of an enhancement of fluorescence of the drug. Mean pore size of porous silicon matrices was 60 nm, while silver nanoparticles mean diameter was 50 nm. Atmospheric and vacuum conditions at room temperature were used to infiltrate emodin-silver nanoparticles complexes into porous silicon matrices. The drug was loaded after adsorption on metal surface, alone, and bound to bovine serum albumin. Methanol and water were used as solvents. Spectra with 1 μm spatial resolution of cross-section of porous silicon layers were recorded to observe the penetration of the drug. A maximum fluorescence enhancement factor of 24 was obtained when protein was loaded bound to albumin, and atmospheric conditions of inclusion were used. A better penetration was obtained using methanol as solvent when comparing with water. Complexes of emodin remain loaded for 30 days after preparation without an apparent degradation of the drug, although a decrease in the enhancement factor is observed. The study reported here constitutes the basis for designing a new drug delivery system with future applications in medicine and pharmacy.

Analysis of Glenoid Fixation with Anatomic Total Shoulder Arthroplasty in an Extreme Cyclic Loading Scenario.

PubMed

Roche, Christopher P; Staunch, Cameron; Hahn, William; Grey, Sean G; Flurin, Pierre-Henri; Wright, Thomas W; Zuckerman, Joseph D

2015-12-01

ASTM F2028-14 was adopted to recom mend a cyclic eccentric glenoid edge loading test that simulates the rocking horse loading mechanism beleived to cause aTSA glenoid loosening. While this method accurately simulates that failure mechanism, the recommended 750 N load may not be sufficient to simulate worst-case loading magnitudes, and the recommended 100,000 cycles may not be sufficient to simulate device fatigue-related failure modes. Finally, if greater loading magnitude or a larger number of cycles is performed, the recommended substrate density may not be sufficiently strong to support the elevated loads and cycles. To this end, a new test method is proposed to supplement ASTM F2028-14. A series of cyclic tests were performed to evaluate the long-term fixation strength of two different hybrid glenoid designs in both low (15 pcf) and high (30 pcf) density polyurethane blocks at elevated loads relative to ASTM F2028-14. To simulate a worst case clinical condition in which the humeral head is superiorly migrated, a cyclic load was applied to the superior glenoid rim to induce a maximum torque on the fixation pegs for three different cyclic loading tests: 1. 1,250 N load for 0.75 M cycles in a 15 pcf block, 2. 1,250 N load for 1.5 M cycles in a 30 pcf block, and 3. 2,000 N load for 0.65 M cycles in a 30 pcf block. All devices completed cyclic loading without failure, fracture, or loss of fixation regardless of glenoid design, polyurethane density, loading magnitude, or cycle length. No significant difference in post-cyclic displacement was noted between designs in any of the three tests. Post-cyclic radiographs demonstrated that each device maintained fixa - tion with the metal pegs within the bone-substitute blocks with no fatigue related failures. These results demonstrate that both cemented hybrid glenoids maintained fixation when tested according to each cyclic loading scenario, with no difference in post-cyclic displacement observed between designs. The lack of fatigue-related failures in these elevated load and high cycle test scenarios are promising, as are the relatively low displacements given the extreme nature of each test. This cyclic loading method is intended to supplement the ASTM F2028-14 standard that adequately simulates the rocking horse loading mechanism but may not adequately simulate the fatigue-related failure modes.

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.

Active Response Gravity Offload and Method

NASA Technical Reports Server (NTRS)

Dungan, Larry K. (Inventor); Lieberman, Asher P. (Inventor); Shy, Cecil (Inventor); Bankieris, Derek R. (Inventor); Valle, Paul S. (Inventor); Redden, Lee (Inventor)

2015-01-01

A variable gravity field simulator can be utilized to provide three dimensional simulations for simulated gravity fields selectively ranging from Moon, Mars, and micro-gravity environments and/or other selectable gravity fields. The gravity field simulator utilizes a horizontally moveable carriage with a cable extending from a hoist. The cable can be attached to a load which experiences the effects of the simulated gravity environment. The load can be a human being or robot that makes movements that induce swinging of the cable whereby a horizontal control system reduces swinging energy. A vertical control system uses a non-linear feedback filter to remove noise from a load sensor that is in the same frequency range as signals from the load sensor.

Cognitive load predicts point-of-care ultrasound simulator performance.

PubMed

Aldekhyl, Sara; Cavalcanti, Rodrigo B; Naismith, Laura M

2018-02-01

The ability to maintain good performance with low cognitive load is an important marker of expertise. Incorporating cognitive load measurements in the context of simulation training may help to inform judgements of competence. This exploratory study investigated relationships between demographic markers of expertise, cognitive load measures, and simulator performance in the context of point-of-care ultrasonography. Twenty-nine medical trainees and clinicians at the University of Toronto with a range of clinical ultrasound experience were recruited. Participants answered a demographic questionnaire then used an ultrasound simulator to perform targeted scanning tasks based on clinical vignettes. Participants were scored on their ability to both acquire and interpret ultrasound images. Cognitive load measures included participant self-report, eye-based physiological indices, and behavioural measures. Data were analyzed using a multilevel linear modelling approach, wherein observations were clustered by participants. Experienced participants outperformed novice participants on ultrasound image acquisition. Ultrasound image interpretation was comparable between the two groups. Ultrasound image acquisition performance was predicted by level of training, prior ultrasound training, and cognitive load. There was significant convergence between cognitive load measurement techniques. A marginal model of ultrasound image acquisition performance including prior ultrasound training and cognitive load as fixed effects provided the best overall fit for the observed data. In this proof-of-principle study, the combination of demographic and cognitive load measures provided more sensitive metrics to predict ultrasound simulator performance. Performance assessments which include cognitive load can help differentiate between levels of expertise in simulation environments, and may serve as better predictors of skill transfer to clinical practice.

Contributions of the stochastic shape wake model to predictions of aerodynamic loads and power under single wake conditions

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

Doubrawa, P.; Barthelmie, R. J.; Wang, H.

The contribution of wake meandering and shape asymmetry to load and power estimates is quantified by comparing aeroelastic simulations initialized with different inflow conditions: an axisymmetric base wake, an unsteady stochastic shape wake, and a large-eddy simulation with rotating actuator-line turbine representation. Time series of blade-root and tower base bending moments are analyzed. We find that meandering has a large contribution to the fluctuation of the loads. Moreover, considering the wake edge intermittence via the stochastic shape model improves the simulation of load and power fluctuations and of the fatigue damage equivalent loads. Furthermore, these results indicate that the stochasticmore » shape wake simulator is a valuable addition to simplified wake models when seeking to obtain higher-fidelity computationally inexpensive predictions of loads and power.« less

Contributions of the stochastic shape wake model to predictions of aerodynamic loads and power under single wake conditions

DOE PAGES

Doubrawa, P.; Barthelmie, R. J.; Wang, H.; ...

2016-10-03

The contribution of wake meandering and shape asymmetry to load and power estimates is quantified by comparing aeroelastic simulations initialized with different inflow conditions: an axisymmetric base wake, an unsteady stochastic shape wake, and a large-eddy simulation with rotating actuator-line turbine representation. Time series of blade-root and tower base bending moments are analyzed. We find that meandering has a large contribution to the fluctuation of the loads. Moreover, considering the wake edge intermittence via the stochastic shape model improves the simulation of load and power fluctuations and of the fatigue damage equivalent loads. Furthermore, these results indicate that the stochasticmore » shape wake simulator is a valuable addition to simplified wake models when seeking to obtain higher-fidelity computationally inexpensive predictions of loads and power.« less

A new system for evaluation of armrest use in robotic surgery and validation of a new ergonomic concept - armrest load.

PubMed

Yang, K; Perez, M; Perrenot, C; Hubert, N; Felblinger, J; Hubert, J

2016-12-01

The da Vinci robot provides a sitting position and an armrest to decrease workload and increase dexterity. We investigated the surgeon's ergonomic behaviour by installing force sensors on the dV-Trainer® simulator's armrest to measure the 'armrest load' during the performance of simulated exercises. Five experts and 48 novices performed two robotic simulation exercises on the dV-Trainer. We calculated the armrest load and evaluated their armrest-using habits. Overall score and workspace range were evaluated automatically by the simulator and compared with armrest load. Statistically significant differences exist for overall score, workspace range and armrest load between novices and experts. The armrest load score is a direct, sensitive measure for the ergonomic evaluation of a simulator's armrest use. This experience-dependent ergonomic difference between experts and novices (p = 0.007) highlights the importance of ergonomic training for novice robot users. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

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.

Unsteady loads due to propulsive lift configurations. Part D: The development of an experimental facility for the investigation of scaling effects on propulsive lift configurations

NASA Technical Reports Server (NTRS)

Haviland, J. K.; Herling, W. W.

1978-01-01

The design and construction of an experimental facility for the investigation of scaling effects in propulsive lift configurations are described. The facility was modeled after an existing full size NASA facility which consisted of a coaxial turbofan jet engine with a rectangular nozzle in a blown surface configuration. The flow field of the model facility was examined with and without a simulated wing surface in place at several locations downstream of the nozzle exit plane. Emphasis was placed on obtaining pressure measurements which were made with static probes and surface pressure ports connected via plastic tubing to condenser microphones for fluctuating measurements. Several pressure spectra were compared with those obtained from the NASA facility, and were used in a preliminary evaluation of scaling laws.

An examination of the damage tolerance enhancement of carbon/epoxy using an outer lamina of spectra (R)

NASA Technical Reports Server (NTRS)

Lance, D. G.; Nettles, A. T.

1991-01-01

Low velocity instrumented impact testing was utilized to examine the effects of an outer lamina of ultra-high molecular weight polyethylene (Spectra) on the damage tolerance of carbon epoxy composites. Four types of 16-ply quasi-isotropic panels (0, +45, 90, -45) were tested. Some panels contained no Spectra, while others had a lamina of Spectra bonded to the top (impacted side), bottom, or both sides of the composite plates. The specimens were impacted with energies up to 8.5 J. Force time plots and maximum force versus impact energy graphs were generated for comparison purposes. Specimens were also subjected to cross-sectional analysis and compression after impact tests. The results show that while the Spectra improved the maximum load that the panels could withstand before fiber breakage, the Spectra seemingly reduced the residual strength of the composites.

Monolithic Microwave Integrated Circuits (MMIC) Broadband Power Amplifiers (Part 2)

DTIC Science & Technology

2013-07-01

2 Figure 2. A 2-GHz load-pull simulation of output power (Pcomp-6 x 65 µm PHEMT). ..............2 Figure 3. A 2-GHz load-pull simulation of PAE (6...5. MMIC 1–5 GHz output power and PAE performance simulation (1, 2, 3, and 4 GHz...load-pull simulation of PAE (6 x 50 µm PHEMT). .......................................7 Figure 9. MMIC 10–19 GHz broadband power amplifier linear

Performance of Rehabilitated Lightweight Aggregate Asphalt Concrete Pavements Under Wet and Heated Model Mobile Load Simulator Trafficking: A Comparative Study with the TxMLS

DOT National Transportation Integrated Search

2000-03-01

One-third-scale Model Mobile Load Simulator Mk3 (MMLS3) tests were conducted on US 281 in Jacksboro, Texas, adjacent to the full-scale Texas Mobile Load Simulator (TxMLS). The objectives were to investigate the moisture susceptibility and relative pe...

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.

Definition and evaluation of testing scenarios for knee wear simulation under conditions of highly demanding daily activities.

PubMed

Schwiesau, Jens; Schilling, Carolin; Kaddick, Christian; Utzschneider, Sandra; Jansson, Volkmar; Fritz, Bernhard; Blömer, Wilhelm; Grupp, Thomas M

2013-05-01

The objective of our study was the definition of testing scenarios for knee wear simulation under various highly demanding daily activities of patients after total knee arthroplasty. This was mainly based on a review of published data on knee kinematics and kinetics followed by the evaluation of the accuracy and precision of a new experimental setup. We combined tibio-femoral load and kinematic data reported in the literature to develop deep squatting loading profiles for simulator input. A servo-hydraulic knee wear simulator was customised with a capability of a maximum flexion of 120°, a tibio-femoral load of 5000N, an anterior-posterior (AP) shear force of ±1000N and an internal-external (IE) rotational torque of ±50Nm to simulate highly demanding patient activities. During the evaluation of the newly configurated simulator the ability of the test machine to apply the required load and torque profiles and the flexion kinematics in a precise manner was examined by nominal-actual profile comparisons monitored periodically during subsequent knee wear simulation. For the flexion kinematics under displacement control a delayed actuator response of approximately 0.05s was inevitable due to the inertia of masses in movement of the coupled knee wear stations 1-3 during all applied activities. The axial load and IE torque is applied in an effective manner without substantial deviations between nominal and actual load and torque profiles. During the first third of the motion cycle a marked deviation between nominal and actual AP shear load profiles has to be noticed but without any expected measurable effect on the latter wear simulation due to the fact that the load values are well within the peak magnitude of the nominal load amplitude. In conclusion the described testing method will be an important tool to have more realistic knee wear simulations based on load conditions of the knee joint during activities of daily living. Copyright © 2012 IPEM. Published by Elsevier Ltd. All rights reserved.

Dual stimuli polysaccharide nanovesicles for conjugated and physically loaded doxorubicin delivery in breast cancer cells

NASA Astrophysics Data System (ADS)

Pramod, P. S.; Shah, Ruchira; Jayakannan, Manickam

2015-04-01

The present work reports the development of pH and enzyme dual responsive polysaccharide vesicular nano-scaffolds for the administration of doxorubicin via physical loading and polymer-drug conjugation to breast cancer cells. Dextran was suitably modified with a renewable resource 3-pentadecyl phenol unit through imine and aliphatic ester chemical linkages that acted as pH and esterase enzyme stimuli, respectively. These dual responsive polysaccharide derivatives self-organized into 200 +/- 10 nm diameter nano-vesicles in water. The water soluble anticancer drug doxorubicin (DOX.HCl) was encapsulated in the hydrophilic pocket to produce core-loaded polysaccharide vesicles whereas chemical conjugation produced DOX anchored at the hydrophobic layer of the dextran nano-vesicles. In vitro studies revealed that about 70-80% of the drug was retained under circulatory conditions at pH = 7.4 and 37 °C. At a low pH of 6.0 to 5.0 and in the presence of esterase; both imine and ester linkages were cleaved instantaneously to release 100% of the loaded drugs. Cytotoxicity assays on Wild Type Mouse Embryonic Fibroblasts (WTMEFs) confirmed the non-toxicity of the newly developed dextran derivatives at up to 500 μg mL-1 in PBS. MTT assays on fibroblast cells revealed that DOX.HCl loaded nano-vesicles exhibited better killing abilities than DOX conjugated polymer nano-vesicles. Both DOX loaded and DOX conjugated nano-vesicles were found to show significant killing in breast cancer cells (MCF 7). Confocal microscopy images confirmed the uptake of DOX loaded (or conjugated) nano-vesicles by cells compared to free DOX. Thus, the newly developed pH and enzyme dual responsive polysaccharide vesicular assemblies are potential drug vectors for the administration of DOX in both loaded and chemically conjugated forms for the efficient killing of breast cancer cells.The present work reports the development of pH and enzyme dual responsive polysaccharide vesicular nano-scaffolds for the administration of doxorubicin via physical loading and polymer-drug conjugation to breast cancer cells. Dextran was suitably modified with a renewable resource 3-pentadecyl phenol unit through imine and aliphatic ester chemical linkages that acted as pH and esterase enzyme stimuli, respectively. These dual responsive polysaccharide derivatives self-organized into 200 +/- 10 nm diameter nano-vesicles in water. The water soluble anticancer drug doxorubicin (DOX.HCl) was encapsulated in the hydrophilic pocket to produce core-loaded polysaccharide vesicles whereas chemical conjugation produced DOX anchored at the hydrophobic layer of the dextran nano-vesicles. In vitro studies revealed that about 70-80% of the drug was retained under circulatory conditions at pH = 7.4 and 37 °C. At a low pH of 6.0 to 5.0 and in the presence of esterase; both imine and ester linkages were cleaved instantaneously to release 100% of the loaded drugs. Cytotoxicity assays on Wild Type Mouse Embryonic Fibroblasts (WTMEFs) confirmed the non-toxicity of the newly developed dextran derivatives at up to 500 μg mL-1 in PBS. MTT assays on fibroblast cells revealed that DOX.HCl loaded nano-vesicles exhibited better killing abilities than DOX conjugated polymer nano-vesicles. Both DOX loaded and DOX conjugated nano-vesicles were found to show significant killing in breast cancer cells (MCF 7). Confocal microscopy images confirmed the uptake of DOX loaded (or conjugated) nano-vesicles by cells compared to free DOX. Thus, the newly developed pH and enzyme dual responsive polysaccharide vesicular assemblies are potential drug vectors for the administration of DOX in both loaded and chemically conjugated forms for the efficient killing of breast cancer cells. Electronic supplementary information (ESI) available: 13C NMR of DEX-CHO, 2D NMR spectra of DEX-CHO, 1H NMR of DEX-IM, 1H NMR of DEX-IM-DOX conjugated, absorbance spectra of DEX-IM-DOX conjugated, DLS, FE-SEM and TEM image of DEX-CHO-5, emission spectra of pyrene and Nile red with DEX-IM-10, FE-SEM image of DEX-IM-DOX loaded, FE-SEM image of acid treated DEX-IM-5, absorbance spectra of DOX released, in vitro DOX release from drug loaded and conjugated vesicles in the presence of serum (FBS), DLS data depicting stability of DEX-IM vesicles in serum (FBS), 1HNMR, 13C NMR and HR-MS spectra of all intermediates are provided. See DOI: 10.1039/c5nr00799b

Modular, high power, variable R dynamic electrical load simulator

NASA Technical Reports Server (NTRS)

Joncas, K. P.

1974-01-01

The design of a previously developed basic variable R load simulator was entended to increase its power dissipation and transient handling capabilities. The delivered units satisfy all design requirements, and provides for a high power, modular simulation capability uniquely suited to the simulation of complex load responses. In addition to presenting conclusions and recommendations and pertinent background information, the report covers program accomplishments; describes the simulator basic circuits, transfer characteristic, protective features, assembly, and specifications; indicates the results of simulator evaluation, including burn-in and acceptance testing; provides acceptance test data; and summarizes the monthly progress reports.

Damage tolerance certification of a fighter horizontal stabilizer

NASA Astrophysics Data System (ADS)

Huang, Jia-Yen; Tsai, Ming-Yang; Chen, Jong-Sheng; Ong, Ching-Long

1995-05-01

A review of the program for the damage tolerance certification test of a composite horizontal stabilizer (HS) of a fighter is presented. The object of this program is to certify that the fatigue life and damage tolerance strength of a damaged composite horizontal stabilizer meets the design requirements. According to the specification for damage tolerance certification, a test article should be subjected to two design lifetimes of flight-by-flight load spectra simulating the in-service fatigue loading condition for the aircraft. However, considering the effect of environmental change on the composite structure, one additional lifetime test was performed. In addition, to evaluate the possibilities for extending the service life of the structure, one more lifetime test was carried out with the spectrum increased by a factor of 1.4. To assess the feasibility and reliability of repair technology on a composite structure, two damaged areas were repaired after two lifetimes of damage tolerance test. On completion of four lifetimes of the damage tolerance test, the static residual strength was measured to check whether structural strength after repair met the requirements. Stiffness and static strength of the composite HS with and without damage were evaluated and compared.

Strain measurement using a Brillouin optical time domain reflectometer for development of aircraft structure health monitoring system

NASA Astrophysics Data System (ADS)

Shimizu, Takayuki; Yari, Takashi; Nagai, Kanehiro; Takeda, Nobuo

2001-07-01

We conducted theoretical and experimental approaches for applying Brillouin optical time domain reflectometer (BOTDR) to aircraft and spacecraft structure health monitoring system. Firstly, distributed strain was measured by BOTDR under 3-point bending test and a spatial resolution was enhanced up to 0.5m using Brillouin spectrum analysis and processing though the device used in this experiment had a spatial resolution of 2m normally. Secondly, dynamic strain measurement was executed under cyclic loading conditions. Brillouin spectrum measured under dynamic conditions is equivalent to superposed spectrum using many spectra measured under static loading conditions. As the measured spectrum was decomposed into many spectra in static loading state, the strain amplitude and its ratio could be estimated. Thirdly, strain and temperature could be measured independently using combined system of BOTDR and fiber Bragg grating (FBG) with wavelength division multiplexing (WDM). Additionally, the application of BOTDR sensing system was shown for a prototype carbon fiber reinforced plastic (CFRP) liquid hydrogen (LH2) tank under cryogenic condition.

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

Modeling and Simulation of a Helicopter Slung Load Stabilization Device

NASA Technical Reports Server (NTRS)

Cicolani, Luigi S.; Ehlers, George E.

2002-01-01

This paper addresses the problem of simulation and stabilization of the yaw motions of a cargo container slung load. The study configuration is a UH-60 helicopter carrying a 6ft x 6 ft x 8 ft CONEX container. This load is limited to 60 KIAS in operations and flight testing indicates that it starts spinning in hover and that spin rate increases with airspeed. The simulation reproduced the load yaw motions seen in the flight data after augmenting the load model with terms representing unsteady load yaw moment effects acting to reinforce load oscillations, and augmenting the hook model to include yaw resistance at the hook. The use of a vertical fin to stabilize the load is considered. Results indicate that the CONEX airspeed can be extended to 110 kts using a 3x5 ft fin.

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

Finite Element Analysis of Single Wheat Mechanical Response to Wind and Rain Loads

NASA Astrophysics Data System (ADS)

Liang, Li; Guo, Yuming

One variety of wheat in the breeding process was chosen to determine the wheat morphological traits and biomechanical properties. ANSYS was used to build the mechanical model of wheat to wind load and the dynamic response of wheat to wind load was simulated. The maximum Von Mises stress is obtained by the powerful calculation function of ANSYS. And the changing stress and displacement of each node and finite element in the process of simulation can be output through displacement nephogram and stress nephogram. The load support capability can be evaluated and to predict the wheat lodging. It is concluded that computer simulation technology has unique advantages such as convenient and efficient in simulating mechanical response of wheat stalk under wind and rain load. Especially it is possible to apply various load types on model and the deformation process can be observed simultaneously.

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

Experimental and Numerical Analyses of Dynamic Deformation and Failure in Marine Structures Subjected to Underwater Impulsive Loads

DTIC Science & Technology

2012-08-01

based impulsive loading ......................................... 48 4.4 Computational modeling of USLS ...56 4.5 Underwater Shock Loading Simulator ( USLS ) ...................................................... 59 4.6 Concluding...42 Figure 4.1 Schematic of Underwater Shock Loading Simulator ( USLS ). A high-velocity projectile hits the flyer-plate and creates a stress

Fatigue Tests with Random Flight Simulation Loading

NASA Technical Reports Server (NTRS)

Schijve, J.

1972-01-01

Crack propagation was studied in a full-scale wing structure under different simulated flight conditions. Omission of low-amplitude gust cycles had a small effect on the crack rate. Truncation of the infrequently occurring high-amplitude gust cycles to a lower level had a noticeably accelerating effect on crack growth. The application of fail-safe load (100 percent limit load) effectively stopped subsequent crack growth under resumed flight-simulation loading. In another flight-simulation test series on sheet specimens, the variables studied are the design stress level and the cyclic frequency of the random gust loading. Inflight mean stresses vary from 5.5 to 10.0 kg/sq mm. The effect of the stress level is larger for the 2024 alloy than for the 7075 alloy. Three frequencies were employed: namely, 10 cps, 1 cps, and 0.1 cps. The frequency effect was small. The advantages and limitations of flight-simulation tests are compared with those of alternative test procedures such as constant-amplitude tests, program tests, and random-load tests. Various testing purposes are considered. The variables of flight-simulation tests are listed and their effects are discussed. A proposal is made for performing systematic flight-simulation tests in such a way that the compiled data may be used as a source of reference.

Emotion, cognitive load and learning outcomes during simulation training.

PubMed

Fraser, Kristin; Ma, Irene; Teteris, Elise; Baxter, Heather; Wright, Bruce; McLaughlin, Kevin

2012-11-01

Simulation training has emerged as an effective way to complement clinical training of medical students. Yet outcomes from simulation training must be considered suboptimal when 25-30% of students fail to recognise a cardiac murmur on which they were trained 1 hour previously. There are several possible explanations for failure to improve following simulation training, which include the impact of heightened emotions on learning and cognitive overload caused by interactivity with high-fidelity simulators. This study was conducted to assess emotion during simulation training and to explore the relationships between emotion and cognitive load, and diagnostic performance. We trained 84 Year 1 medical students on a scenario of chest pain caused by symptomatic aortic stenosis. After training, students were asked to rate their emotional state and cognitive load. We then provided training on a dyspnoea scenario before asking participants to diagnose the murmur in which they had been trained (aortic stenosis) and a novel murmur (mitral regurgitation). We used factor analysis to identify the principal components of emotion, and then studied the associations between these components of emotion and cognitive load and diagnostic performance. We identified two principal components of emotion, which we felt represented invigoration and tranquillity. Both of these were associated with cognitive load with adjusted regression coefficients of 0.63 (95% confidence interval [CI] 0.28-0.99; p = 0.001) and - 0.44 (95% CI - 0.77 to - 0.10; p = 0.009), respectively. We found a significant negative association between cognitive load and the odds of subsequently identifying the trained murmur (odds ratio 0.27, 95% CI 0.11-0.67; p = 0.004). We found that increased invigoration and reduced tranquillity during simulation training were associated with increased cognitive load, and that the likelihood of correctly identifying a trained murmur declined with increasing cognitive load. Further studies are needed to evaluate the impact on performance of strategies to alter emotion and cognitive load during simulation training. © Blackwell Publishing Ltd 2012.

The vibrational spectrum and giant tunnelling effect of hydrogen dissolved in α-Mn

NASA Astrophysics Data System (ADS)

Kolesnikov, A. I.; Antonov, V. E.; Bennington, S. M.; Dorner, B.; Fedotov, V. K.; Grosse, G.; Li, J. C.; Parker, S. F.; Wagner, F. E.

1999-03-01

Vibrational spectra of α-MnH 0.07 and α-MnD 0.05 were studied by inelastic neutron scattering at temperatures from 1.7 to 200 K over a wide range of energy and momentum transfers. Together with the high-energy bands of the optical vibrations, pronounced peaks at 6.3 and 1.6 meV were observed in the spectra of the samples loaded with H and D, respectively. The study of the temperature, momentum-transfer and isotope dependence of the spectra demonstrated the tunnelling origin of these peaks.

Spectral discrimination of serum from liver cancer and liver cirrhosis using Raman spectroscopy

NASA Astrophysics Data System (ADS)

Yang, Tianyue; Li, Xiaozhou; Yu, Ting; Sun, Ruomin; Li, Siqi

2011-07-01

In this paper, Raman spectra of human serum were measured using Raman spectroscopy, then the spectra was analyzed by multivariate statistical methods of principal component analysis (PCA). Then linear discriminant analysis (LDA) was utilized to differentiate the loading score of different diseases as the diagnosing algorithm. Artificial neural network (ANN) was used for cross-validation. The diagnosis sensitivity and specificity by PCA-LDA are 88% and 79%, while that of the PCA-ANN are 89% and 95%. It can be seen that modern analyzing method is a useful tool for the analysis of serum spectra for diagnosing diseases.

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.

Earth's isostatic gravity anomaly field: Contributions to National Geodetic Satellite Program

NASA Technical Reports Server (NTRS)

Khan, M. A.

1973-01-01

On the assumption that the compensation for the topographic load is achieved in the manner of Airy-Heiskenenan hypothesis at a compensation depth of 30 kilometers, the spherical harmonic coefficients of the isostatic reduction potential U are computed. The degree power spectra of these coefficients are compared with the power spectra of the isostatic reduction coefficients given by Uotila. Results are presented in tabular form.

Impact of pentacene film thickness on the photoresponse spectra: Determination of the photocarrier generation mechanism

NASA Astrophysics Data System (ADS)

Gorgolis, S.; Giannopoulou, A.; Anastassopoulos, D.; Kounavis, P.

2012-07-01

Photocurrent response, optical absorption, and x-ray diffraction (XRD) measurements in pentacene films grown on glass substrates are performed in order to obtain an insight into the mobile photocarriers generation mechanism. For film thickness of the order of 50 nm and lower, the photocurrent response spectra are found to follow the optical absorption spectra demonstrating the so-called symbatic response. Upon increasing the film thickness, the photoresponse demonstrates a transition to the so-called antibatic response, which is characterized by a maximum and minimum photocurrent for photon energies of minimum and maximum optical absorption, respectively. The experimental results are not in accordance with the model of important surface recombination rate. By taking into account the XRD patterns, the experimental photoresponse spectra can be reproduced by model simulations assuming efficient exciton dissociation at a narrow layer of the order of 20 nm near the pentacene-substrate interface. The simulated spectra are found sensitive to the film thickness, the absolute optical absorption coefficient, and the diffusion exciton length. By comparing the experimental with the simulated spectra, it is deduced that the excitons, which are created by optical excitation in the spectral region of 1.7-2.2 eV, diffuse with a diffusion length of the order of 10-80 nm to the pentacene-substrate interface where efficiently dissociate into mobile charge carriers.

Study on Roadheader Cutting Load at Different Properties of Coal and Rock

PubMed Central

2013-01-01

The mechanism of cutting process of roadheader with cutting head was researched, and the influences of properties of coal and rock on cutting load were deeply analyzed. Aimed at the defects of traditional calculation method of cutting load on fully expressing the complex cutting process of cutting head, the method of finite element simulation was proposed to simulate the dynamic cutting process. Aimed at the characteristics of coal and rock which affect the cutting load, several simulations with different firmness coefficient were taken repeatedly, and the relationship between three-axis force and firmness coefficient was derived. A comparative analysis of cutting pick load between simulation results and theoretical formula was carried out, and a consistency was achieved. Then cutting process with a total cutting head was carried out on this basis. The results show that the simulation analysis not only provides a reliable guarantee for the accurate calculation of the cutting head load and improves the efficiency of the cutting head cutting test but also offers a basis for selection of cutting head with different geological conditions of coal or rock. PMID:24302866

Simulation of a microgrid

NASA Astrophysics Data System (ADS)

Dulǎu, Lucian Ioan

2015-12-01

This paper describes the simulation of a microgrid system with storage technologies. The microgrid comprises 6 distributed generators (DGs), 3 loads and a 150 kW storage unit. The installed capacity of the generators is 1100 kW, while the total load demand is 900 kW. The simulation is performed by using a SCADA software, considering the power generation costs, the loads demand and the system's power losses. The generators access the system in order of their power generation cost. The simulation is performed for the entire day.

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.

Modification of indole by electron-rich atoms and their application in novel electron donor materials

NASA Astrophysics Data System (ADS)

Zhang, Maolin; Qin, Guangjiong; Liu, Jialei; Zhen, Zhen; Fedorchuk, A. A.; Lakshminarayana, G.; Albassam, A. A.; El-Naggar, A. M.; Ozga, Katarzyna; Kityk, I. V.

2017-08-01

Novel nonlinear optical (NLO) chromophore based on 6-(pyrrolidin-1-yl)-1H-indole as the electron donor group was designed and synthesized. The molecular structure of this chromophore was characterized by 1H NMR spectra, 13C NMR spectra, and MS spectra. The delocalized energy level was estimated by UV-Vis. spectra. The thermal property was studied by thermogravimetric analysis (TGA). The poled films containing chromophores ZML-1 with a loading density of 10 wt% in amorphous polycarbonate (APC) afford an average electro-optic (EO) coefficient (r33) of 19 pm/V at 1310 nm. Compared to the reported aniline-based chromophore (r33 = 12 pm/V) analogues, chromophore ZML-1 exhibits enhanced electro-optical activity.

CFD simulations of transient load change on a high head Francis turbine

NASA Astrophysics Data System (ADS)

Jakobsen, Ken-Robert G.; Aasved Holst, Martin

2017-01-01

Motivated by the importance of better understanding the structural integrity of high-head hydraulic turbines operating at intermittent conditions, complete 360º steady-state and transient simulations of a Francis turbine are presented in this paper. The main target of the work has been to investigate different numerical approaches such as mesh deformation for different operating conditions. Steady-state simulations were performed at the best efficiency point (BEP) and used as initial conditions for the transient simulations considering load rejection from BEP to part load (BEP2PL) and during load acceptance from BEP to high load (BEP2HL). Simulation results were compared with experimental data available for the Francis-99 project where close agreement was found for the mesh independent solution. The transient load analyses showed general trends in accordance with the measurement reports, especially for the pressure in vaneless space that is of high importance regarding RSI effects. Some deviations were identified for the net head at load rejection for which further investigations will be conducted. All CFD simulations were performed at model scale with ANSYS CFX v. 17 at either 96 or 120 cores (2.60 GHz). The immersed boundary technique was tested during the initial stages of the project, but had to be abandoned due to severe memory requirements. Pressure amplitudes and other instantaneous results were not considered.

The link between organic aerosol mass loading and degree of oxygenation: an α-pinene photooxidation study

NASA Astrophysics Data System (ADS)

Pfaffenberger, L.; Barmet, P.; Slowik, J. G.; Praplan, A. P.; Dommen, J.; Prévôt, A. S. H.; Baltensperger, U.

2013-07-01

A series of smog chamber (SC) experiments was conducted to identify factors responsible for the discrepancy between ambient and SC aerosol degree of oxygenation. An Aerodyne high-resolution time-of-flight aerosol mass spectrometer is used to compare mass spectra from α-pinene photooxidation with ambient aerosol. Composition is compared in terms of the fraction of particulate CO2+, a surrogate for carboxylic acids, vs. the fraction of C2H3O+, a surrogate for aldehydes, alcohols and ketones, as well as in the Van Krevelen space, where the evolution of the atomic hydrogen-to-carbon ratio (H : C) vs. the atomic oxygen-to-carbon ratio (O : C) is investigated. Low (near-ambient) organic mass concentrations were found to be necessary to obtain oxygenation levels similar to those of low-volatility oxygenated organic aerosol (LV-OOA) commonly identified in ambient measurements. The effects of organic mass loading and OH (hydroxyl radical) exposure were decoupled by inter-experiment comparisons at the same integrated OH concentration. An OH exposure between 3 and 25 × 107 cm-3 h is needed to increase O : C by 0.05 during aerosol aging. For the first time, LV-OOA-like aerosol from the abundant biogenic precursor α-pinene was produced in a smog chamber by oxidation at typical atmospheric OH concentrations. Significant correlation between measured secondary organic aerosol (SOA) and reference LV-OOA mass spectra is shown by Pearson's R2 values larger than 0.90 for experiments with low organic mass concentrations between 1.2 and 18 μg m-3 at an OH exposure of 4 × 107 cm-3 h, corresponding to about two days of oxidation time in the atmosphere, based on a global mean OH concentration of ~ 1 × 106 cm-3. α-Pinene SOA is more oxygenated at low organic mass loadings. Because the degree of oxygenation influences the chemical, volatility and hygroscopic properties of ambient aerosol, smog chamber studies must be performed at near-ambient concentrations to accurately simulate ambient aerosol properties.

Estimating radiated flux density from wildland fires using the raw output of limited bandpass detectors

Treesearch

Robert L. Kremens; Matthew B. Dickinson

2015-01-01

We have simulated the radiant emission spectra from wildland fires such as would be observed at a scale encompassing the pre-frontal fuel bed, the flaming front and the zone of post-frontal combustion and cooling. For these simulations, we developed a 'mixed-pixel' model where the fire infrared spectrum is estimated as the linear superposition of spectra of...

Nonlinear Simulation of the Tooth Enamel Spectrum for EPR Dosimetry

NASA Astrophysics Data System (ADS)

Kirillov, V. A.; Dubovsky, S. V.

2016-07-01

Software was developed where initial EPR spectra of tooth enamel were deconvoluted based on nonlinear simulation, line shapes and signal amplitudes in the model initial spectrum were calculated, the regression coefficient was evaluated, and individual spectra were summed. Software validation demonstrated that doses calculated using it agreed excellently with the applied radiation doses and the doses reconstructed by the method of additive doses.

Simulating Ru L3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

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

Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.

2013-05-01

Ruthenium L2,3-edge X-ray absorption (XA) spectroscopy probes transitions from core 2p orbitals to the 4d levels of the atom and is a powerful tool for interrogating the local electronic and molecular structure around the metal atom. However, a molecular-level interpretation of the Ru L2,3-edge spectral lineshapes is often complicated by spin–orbit coupling (SOC) and multiplet effects. In this study, we develop spin-free time-dependent density functional theory (TDDFT) as a viable and predictive tool to simulate the Ru L3-edge spectra. We successfully simulate and analyze the ground state Ru L3-edge XA spectra of a series of RuII and RuIII complexes: [Ru(NH3)6]2+/3+,more » [Ru(CN)6]4-/3-, [RuCl6]4-/3-, and the ground (1A1) and photoexcited (3MLCT) transient states of [Ru(bpy)3]2+ and Ru(dcbpy)2(NCS)2 (termed N3). The TDDFT simulations reproduce all the experimentally observed features in Ru L3-edge XA spectra. The advantage of using TDDFT to assign complicated Ru L3-edge spectra is illustrated by its ability to identify ligand specific charge transfer features in complex molecules. We conclude that the B3LYP functional is the most reliable functional for accurately predicting the location of charge transfer features in these spectra. Experimental and simulated Ru L3-edge XA spectra are presented for the transition metal mixed-valence dimers [(NC)5MII-CN-RuIII(NH3)5]- (where M = Fe or Ru) dissolved in water. We explore the spectral signatures of electron delocalization in Ru L3-edge XA spectroscopy and our simulations reveal that the inclusion of explicit solvent molecules is crucial for reproducing the experimentally determined valencies, highlighting the importance of the role of the solvent in transition metal charge transfer chemistry.« less

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.

Contra-Rotating Open Rotor Tone Noise Prediction

NASA Technical Reports Server (NTRS)

Envia, Edmane

2014-01-01

Reliable prediction of contra-rotating open rotor (CROR) noise is an essential element of any strategy for the development of low-noise open rotor propulsion systems that can meet both the community noise regulations and the cabin noise limits. Since CROR noise spectra typically exhibits a preponderance of tones, significant efforts have been directed towards predicting their tone spectra. To that end, there has been an ongoing effort at NASA to assess various in-house open rotor tone noise prediction tools using a benchmark CROR blade set for which significant aerodynamic and acoustic data had been acquired in wind tunnel tests. In the work presented here, the focus is on the near-field noise of the benchmark open rotor blade set at the cruise condition. Using an analytical CROR tone noise model with input from high-fidelity aerodynamic simulations, detailed tone noise spectral predictions have been generated and compared with the experimental data. Comparisons indicate that the theoretical predictions are in good agreement with the data, especially for the dominant CROR tones and their overall sound pressure level. The results also indicate that, whereas individual rotor tones are well predicted by the linear sources (i.e., thickness and loading), for the interaction tones it is essential that the quadrupole sources be included in the analysis.

Contra-Rotating Open Rotor Tone Noise Prediction

NASA Technical Reports Server (NTRS)

Envia, Edmane

2014-01-01

Reliable prediction of contra-rotating open rotor (CROR) noise is an essential element of any strategy for the development of low-noise open rotor propulsion systems that can meet both the community noise regulations and cabin noise limits. Since CROR noise spectra exhibit a preponderance of tones, significant efforts have been directed towards predicting their tone content. To that end, there has been an ongoing effort at NASA to assess various in-house open rotor tone noise prediction tools using a benchmark CROR blade set for which significant aerodynamic and acoustic data have been acquired in wind tunnel tests. In the work presented here, the focus is on the nearfield noise of the benchmark open rotor blade set at the cruise condition. Using an analytical CROR tone noise model with input from high-fidelity aerodynamic simulations, tone noise spectra have been predicted and compared with the experimental data. Comparisons indicate that the theoretical predictions are in good agreement with the data, especially for the dominant tones and for the overall sound pressure level of tones. The results also indicate that, whereas the individual rotor tones are well predicted by the combination of the thickness and loading sources, for the interaction tones it is essential that the quadrupole source is also included in the analysis.

Heat-load simulator for heat sink design

NASA Technical Reports Server (NTRS)

Dunleavy, A. M.; Vaughn, T. J.

1968-01-01

Heat-load simulator is fabricated from 1/4-inch aluminum plate with a contact surface equal in dimensions and configuration to those of the electronic installation. The method controls thermal output to simulate actual electronic component thermal output.

Static load simulation of steering knuckle for a formula student race car

NASA Astrophysics Data System (ADS)

Saputro, Bagus Aulia; Ubaidillah, Triono, Dicky Agus; Pratama, Dzaky Roja; Cahyono, Sukmaji Indro; Imaduddin, Fitrian

2018-02-01

This research aims to determine the stress distribution which occurs on the steering knuckle and to define its safety factor number. Steering knuckle is the most critical part of a car's steering system. Steering knuckle supports the tie rod, brake caliper, and the wheels to provide stability. Steering knuckle withstands the load which given on the front wheels and functions as the wheel's axis. Balljoint and king support the rotation of the suspension arm. When the car is in idle position, knuckle hold the weight of the car, it gets braking force when it's braking and cornering. Knuckle is designed to have the strength that could withstand load and to have a good safety factor value. Knuckle is designed using Fusion software then simulated using Fusion simulation software with a static load, moment braking force, and cornering force as the loads in this simulation. The simulation works in ideal condition. The result of this simulation is satisfying. This simulation produces a maximum displacement of 0.01281mm, the maximum shear stress is 3.707 MPa on the stub hole, and the safety factor is 5.24. The material used for this product is mild steel AISI 1018.

A piezoelectric shock-loading response simulator for piezoelectric-based device developers

NASA Astrophysics Data System (ADS)

Rastegar, J.; Feng, Z.

2017-04-01

Pulsed loading of piezoelectric transducers occurs in many applications, such as those in munitions firing, or when a mechanical system is subjected to impact type loading. In this paper, an electronic simulator that can be programmed to generate electrical charges that a piezoelectric transducer generates as it is subjected to various shock loading profiles is presented. The piezoelectric output simulator can provide close to realistic outputs so that the circuit designer can use it to test the developed system under close to realistic conditions without the need for the costly and time consuming process of performing actual tests. The design of the electronic simulator and results of its testing are presented.

Fluctuating Nonlinear Spring Model of Mechanical Deformation of Biological Particles

PubMed Central

Kononova, Olga; Snijder, Joost; Kholodov, Yaroslav; Marx, Kenneth A.; Wuite, Gijs J. L.; Roos, Wouter H.; Barsegov, Valeri

2016-01-01

The mechanical properties of virus capsids correlate with local conformational dynamics in the capsid structure. They also reflect the required stability needed to withstand high internal pressures generated upon genome loading and contribute to the success of important events in viral infectivity, such as capsid maturation, genome uncoating and receptor binding. The mechanical properties of biological nanoparticles are often determined from monitoring their dynamic deformations in Atomic Force Microscopy nanoindentation experiments; but a comprehensive theory describing the full range of observed deformation behaviors has not previously been described. We present a new theory for modeling dynamic deformations of biological nanoparticles, which considers the non-linear Hertzian deformation, resulting from an indenter-particle physical contact, and the bending of curved elements (beams) modeling the particle structure. The beams’ deformation beyond the critical point triggers a dynamic transition of the particle to the collapsed state. This extreme event is accompanied by a catastrophic force drop as observed in the experimental or simulated force (F)-deformation (X) spectra. The theory interprets fine features of the spectra, including the nonlinear components of the FX-curves, in terms of the Young’s moduli for Hertzian and bending deformations, and the structural damage dependent beams’ survival probability, in terms of the maximum strength and the cooperativity parameter. The theory is exemplified by successfully describing the deformation dynamics of natural nanoparticles through comparing theoretical curves with experimental force-deformation spectra for several virus particles. This approach provides a comprehensive description of the dynamic structural transitions in biological and artificial nanoparticles, which is essential for their optimal use in nanotechnology and nanomedicine applications. PMID:26821264

A model for the response of vertical axis wind turbines to turbulent flow: Parts 1 and 2

NASA Astrophysics Data System (ADS)

Malcolm, D. R.

1988-07-01

This report describes a project intended to incorporate the effects of atmospheric turbulence into the structural response of Darrieus rotor, vertical axis wind turbines. The basis of the technique is the generation of a suitable time series of wind velocities, which are passed through a double multiple streamtube aerodynamic representation of the rotor. The aerodynamic loads are decomposed into components of the real eigenvectors of the rotor and subsequently into full-power and cross-spectral densities. These modal spectra are submitted as input to a modified NASTRAN random load analysis and the power spectra of selected responses are obtained. This procedure appears to be successful. Results at zero turbulence agree with alternative solutions, and when turbulence is included, the predicted stress spectra for the Indal 6400 rotor are in good agreement with field data. The model predicts that the effect of turbulence on harmonic frequency peaks and on all lead-lag bending will not be great. However, it appears that only 11 percent turbulence intensity can almost double the rms of cyclic flatwise blade bending.

Dynamics and interactions of ibuprofen in cyclodextrin nanosponges by solid-state NMR spectroscopy

PubMed Central

Ferro, Monica; Pastori, Nadia; Punta, Carlo; Melone, Lucio; Panzeri, Walter; Rossi, Barbara; Trotta, Francesco

2017-01-01

Two different formulations of cyclodextrin nanosponges (CDNS), obtained by polycondensation of β-cyclodextrin with ethylenediaminetetraacetic acid dianhydride (EDTAn), were treated with aqueous solutions of ibuprofen sodium salt (IbuNa) affording hydrogels that, after lyophilisation, gave two solid CDNS-drug formulations. 1H fast MAS NMR and 13C CP-MAS NMR spectra showed that IbuNa was converted in situ into its acidic and dimeric form (IbuH) after freeze-drying. 13C CP-MAS NMR spectra also indicated that the structure of the nanosponge did not undergo changes upon drug loading compared to the unloaded system. However, the 13C NMR spectra collected under variable contact time cross-polarization (VCT-CP) conditions showed that the polymeric scaffold CDNS changed significantly its dynamic regime on passing from the empty CDNS to the drug-loaded CDNS, thus showing that the drug encapsulation can be seen as the formation of a real supramolecular aggregate rather than a conglomerate of two solid components. Finally, the structural features obtained from the different solid-state NMR approaches reported matched the information from powder X-ray diffraction profiles. PMID:28228859

Dynamics and interactions of ibuprofen in cyclodextrin nanosponges by solid-state NMR spectroscopy.

PubMed

Ferro, Monica; Castiglione, Franca; Pastori, Nadia; Punta, Carlo; Melone, Lucio; Panzeri, Walter; Rossi, Barbara; Trotta, Francesco; Mele, Andrea

2017-01-01

Two different formulations of cyclodextrin nanosponges (CDNS), obtained by polycondensation of β-cyclodextrin with ethylenediaminetetraacetic acid dianhydride (EDTAn), were treated with aqueous solutions of ibuprofen sodium salt (IbuNa) affording hydrogels that, after lyophilisation, gave two solid CDNS-drug formulations. 1 H fast MAS NMR and 13 C CP-MAS NMR spectra showed that IbuNa was converted in situ into its acidic and dimeric form (IbuH) after freeze-drying. 13 C CP-MAS NMR spectra also indicated that the structure of the nanosponge did not undergo changes upon drug loading compared to the unloaded system. However, the 13 C NMR spectra collected under variable contact time cross-polarization (VCT-CP) conditions showed that the polymeric scaffold CDNS changed significantly its dynamic regime on passing from the empty CDNS to the drug-loaded CDNS, thus showing that the drug encapsulation can be seen as the formation of a real supramolecular aggregate rather than a conglomerate of two solid components. Finally, the structural features obtained from the different solid-state NMR approaches reported matched the information from powder X-ray diffraction profiles.

Optimisation and evaluation of pre-design models for offshore wind turbines with jacket support structures and their influence on integrated load simulations

NASA Astrophysics Data System (ADS)

Schafhirt, S.; Kaufer, D.; Cheng, P. W.

2014-12-01

In recent years many advanced load simulation tools, allowing an aero-servo-hydroelastic analyses of an entire offshore wind turbine, have been developed and verified. Nowadays, even an offshore wind turbine with a complex support structure such as a jacket can be analysed. However, the computational effort rises significantly with an increasing level of details. This counts especially for offshore wind turbines with lattice support structures, since those models do naturally have a higher number of nodes and elements than simpler monopile structures. During the design process multiple load simulations are demanded to obtain an optimal solution. In the view of pre-design tasks it is crucial to apply load simulations which keep the simulation quality and the computational effort in balance. The paper will introduce a reference wind turbine model consisting of the REpower5M wind turbine and a jacket support structure with a high level of detail. In total twelve variations of this reference model are derived and presented. Main focus is to simplify the models of the support structure and the foundation. The reference model and the simplified models are simulated with the coupled simulation tool Flex5-Poseidon and analysed regarding frequencies, fatigue loads, and ultimate loads. A model has been found which reaches an adequate increase of simulation speed while holding the results in an acceptable range compared to the reference results.

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.

Apparatus for Control of Stator Wakes

DTIC Science & Technology

2009-09-18

wake deficit . This has the effect of reducing the blade rate tonal noise of the propulsion rotor. 11 o CN 6 ...upstream of propeller propulsors the sharp wake deficits behind the stators result in unsteady loading and distinguishable peaks in the noise spectra at...trailing edge of a stator blade in order to fill its mean wake deficit to reduce unsteady loading on the rotor blades . Interaction between

Load Balancing Scientific Applications

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

Pearce, Olga Tkachyshyn

2014-12-01

The largest supercomputers have millions of independent processors, and concurrency levels are rapidly increasing. For ideal efficiency, developers of the simulations that run on these machines must ensure that computational work is evenly balanced among processors. Assigning work evenly is challenging because many large modern parallel codes simulate behavior of physical systems that evolve over time, and their workloads change over time. Furthermore, the cost of imbalanced load increases with scale because most large-scale scientific simulations today use a Single Program Multiple Data (SPMD) parallel programming model, and an increasing number of processors will wait for the slowest one atmore » the synchronization points. To address load imbalance, many large-scale parallel applications use dynamic load balance algorithms to redistribute work evenly. The research objective of this dissertation is to develop methods to decide when and how to load balance the application, and to balance it effectively and affordably. We measure and evaluate the computational load of the application, and develop strategies to decide when and how to correct the imbalance. Depending on the simulation, a fast, local load balance algorithm may be suitable, or a more sophisticated and expensive algorithm may be required. We developed a model for comparison of load balance algorithms for a specific state of the simulation that enables the selection of a balancing algorithm that will minimize overall runtime.« less

Evaluation of a new methodology to simulate damage and wear of polyethylene hip replacements subjected to edge loading in hip simulator testing.

PubMed

Partridge, Susan; Tipper, Joanne L; Al-Hajjar, Mazen; Isaac, Graham H; Fisher, John; Williams, Sophie

2018-05-01

Wear and fatigue of polyethylene acetabular cups have been reported to play a role in the failure of total hip replacements. Hip simulator testing under a wide range of clinically relevant loading conditions is important. Edge loading of hip replacements can occur following impingement under extreme activities and can also occur during normal gait, where there is an offset deficiency and/or joint laxity. This study evaluated a hip simulator method that assessed wear and damage in polyethylene acetabular liners that were subjected to edge loading. The liners tested to evaluate the method were a currently manufactured crosslinked polyethylene acetabular liner and an aged conventional polyethylene acetabular liner. The acetabular liners were tested for 5 million standard walking cycles and following this 5 million walking cycles with edge loading. Edge loading conditions represented a separation of the centers of rotation of the femoral head and the acetabular liner during the swing phase, leading to loading of the liner rim on heel strike. Rim damage and cracking was observed in the aged conventional polyethylene liner. Steady-state wear rates assessed gravimetrically were lower under edge loading compared to standard loading. This study supports previous clinical findings that edge loading may cause rim cracking in liners, where component positioning is suboptimal or where material degradation is present. The simulation method developed has the potential to be used in the future to test the effect of aging and different levels of severity of edge loading on a range of cross-linked polyethylene materials. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 1456-1462, 2018. © 2017 Wiley Periodicals, Inc.

Improved estimation of random vibration loads in launch vehicles

NASA Technical Reports Server (NTRS)

Mehta, R.; Erwin, E.; Suryanarayan, S.; Krishna, Murali M. R.

1993-01-01

Random vibration induced load is an important component of the total design load environment for payload and launch vehicle components and their support structures. The current approach to random vibration load estimation is based, particularly at the preliminary design stage, on the use of Miles' equation which assumes a single degree-of-freedom (DOF) system and white noise excitation. This paper examines the implications of the use of multi-DOF system models and response calculation based on numerical integration using the actual excitation spectra for random vibration load estimation. The analytical study presented considers a two-DOF system and brings out the effects of modal mass, damping and frequency ratios on the random vibration load factor. The results indicate that load estimates based on the Miles' equation can be significantly different from the more accurate estimates based on multi-DOF models.

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.

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.

Transient simulations of nitrogen load for a coastal aquifer and embayment, Cape Cod, MA

USGS Publications Warehouse

Colman, J.A.; Masterson, J.P.

2008-01-01

A time-varying, multispecies, modular, three-dimensional transport model (MT3DMS) was developed to simulate groundwater transport of nitrogen from increasing sources on land to the shore of Nauset Marsh, a coastal embayment of the Cape Cod National Seashore. Simulated time-dependent nitrogen loads at the coast can be used to correlate with current observed coastal eutrophic effects, to predict current and ultimate effects of development, and to predict loads resulting from source remediation. A time-varying nitrogen load, corrected for subsurface loss, was applied to the land subsurface in the transport model based on five land-use coverages documenting increasing development from 1951 to 1999. Simulated nitrogen loads to Nauset Marsh increased from 230 kg/yr before 1930 to 4390 kg/yr in 2001 to 7130 kg/yr in 2100, assuming future nitrogen sources constant at the 1999 land-use rate. The simulated nitrogen load per area of embayment was 5 times greater for Salt Pond, a eutrophic landward extension of Nauset Marsh, than for other Nauset Marsh areas. Sensitivity analysis indicated that load results were little affected by changes in vertical discretization and annual recharge but much affected by the nitrogen loss rate assumed for a kettle lake downgradient from a landfill.

25th Space Simulation Conference. Environmental Testing: The Earth-Space Connection

NASA Technical Reports Server (NTRS)

Packard, Edward

2008-01-01

Topics covered include: Methods of Helium Injection and Removal for Heat Transfer Augmentation; The ESA Large Space Simulator Mechanical Ground Support Equipment for Spacecraft Testing; Temperature Stability and Control Requirements for Thermal Vacuum/Thermal Balance Testing of the Aquarius Radiometer; The Liquid Nitrogen System for Chamber A: A Change from Original Forced Flow Design to a Natural Flow (Thermo Siphon) System; Return to Mercury: A Comparison of Solar Simulation and Flight Data for the MESSENGER Spacecraft; Floating Pressure Conversion and Equipment Upgrades of Two 3.5kw, 20k, Helium Refrigerators; Affect of Air Leakage into a Thermal-Vacuum Chamber on Helium Refrigeration Heat Load; Special ISO Class 6 Cleanroom for the Lunar Reconnaissance Orbiter (LRO) Project; A State-of-the-Art Contamination Effects Research and Test Facility Martian Dust Simulator; Cleanroom Design Practices and Their Influence on Particle Counts; Extra Terrestrial Environmental Chamber Design; Contamination Sources Effects Analysis (CSEA) - A Tool to Balance Cost/Schedule While Managing Facility Availability; SES and Acoustics at GSFC; HST Super Lightweight Interchangeable Carrier (SLIC) Static Test; Virtual Shaker Testing: Simulation Technology Improves Vibration Test Performance; Estimating Shock Spectra: Extensions beyond GEVS; Structural Dynamic Analysis of a Spacecraft Multi-DOF Shaker Table; Direct Field Acoustic Testing; Manufacture of Cryoshroud Surfaces for Space Simulation Chambers; The New LOTIS Test Facility; Thermal Vacuum Control Systems Options for Test Facilities; Extremely High Vacuum Chamber for Low Outgassing Processing at NASA Goddard; Precision Cleaning - Path to Premier; The New Anechoic Shielded Chambers Designed for Space and Commercial Applications at LIT; Extraction of Thermal Performance Values from Samples in the Lunar Dust Adhesion Bell Jar; Thermal (Silicon Diode) Data Acquisition System; Aquarius's Instrument Science Data System (ISDS) Automated to Acquire, Process, Trend Data and Produce Radiometric System Assessment Reports; Exhaustive Thresholds and Resistance Checkpoints; Reconfigurable HIL Testing of Earth Satellites; FPGA Control System for the Automated Test of MicroShutters; Ongoing Capabilities and Developments of Re-Entry Plasma Ground Tests at EADS-ASTRIUM; Operationally Responsive Space Standard Bus Battery Thermal Balance Testing and Heat Dissipation Analysis; Galileo - The Serial-Production AIT Challenge; The Space Systems Environmental Test Facility Database (SSETFD), Website Development Status; Simulated Reentry Heating by Torching; Micro-Vibration Measurements on Thermally Loaded Multi-Layer Insulation Samples in Vacuum; High Temperature Life Testing of 80Ni-20Cr Wire in a Simulated Mars Atmosphere for the Sample Analysis at Mars (SAM) Instrument Suit Gas Processing System (GPS) Carbon Dioxide Scrubber; The Planning and Implementation of Test Facility Improvements; and Development of a Silicon Carbide Molecular Beam Nozzle for Simulation Planetary Flybys and Low-Earth Orbit.

Simulating Turbulent Wind Fields for Offshore Turbines in Hurricane-Prone Regions (Poster)

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

Guo, Y.; Damiani, R.; Musial, W.

Extreme wind load cases are one of the most important external conditions in the design of offshore wind turbines in hurricane prone regions. Furthermore, in these areas, the increase in load with storm return-period is higher than in extra-tropical regions. However, current standards have limited information on the appropriate models to simulate wind loads from hurricanes. This study investigates turbulent wind models for load analysis of offshore wind turbines subjected to hurricane conditions. Suggested extreme wind models in IEC 61400-3 and API/ABS (a widely-used standard in oil and gas industry) are investigated. The present study further examines the wind turbinemore » response subjected to Hurricane wind loads. Three-dimensional wind simulator, TurbSim, is modified to include the API wind model. Wind fields simulated using IEC and API wind models are used for an offshore wind turbine model established in FAST to calculate turbine loads and response.« less

Analysis of Aerodynamic Load of LSU-03 (LAPAN Surveillance UAV-03) Propeller

NASA Astrophysics Data System (ADS)

Rahmadi Nuranto, Awang; Jamaludin Fitroh, Ahmad; Syamsudin, Hendri

2018-04-01

The existing propeller of the LSU-03 aircraft is made of wood. To improve structural strength and obtain better mechanical properties, the propeller will be redesigned usingcomposite materials. It is necessary to simulate and analyze the design load. This research paper explainsthe simulation and analysis of aerodynamic load prior to structural design phase of composite propeller. Aerodynamic load calculations are performed using both the Blade Element Theory(BET) and the Computational Fluid Dynamic (CFD)simulation. The result of both methods show a close agreement, the different thrust forces is only 1.2 and 4.1% for two type mesh. Thus the distribution of aerodynamic loads along the surface of the propeller blades of the 3-D CFD simulation results are considered valid and ready to design the composite structure. TheCFD results is directly imported to the structure model using the Direct Import CFD / One-Way Fluid Structure Interaction (FSI) method. Design load of propeller is chosen at the flight condition at speed of 20 km/h at 7000 rpm.

Statistical analysis of general aviation VG-VGH data

NASA Technical Reports Server (NTRS)

Clay, L. E.; Dickey, R. L.; Moran, M. S.; Payauys, K. W.; Severyn, T. P.

1974-01-01

To represent the loads spectra of general aviation aircraft operating in the Continental United States, VG and VGH data collected since 1963 in eight operational categories were processed and analyzed. Adequacy of data sample and current operational categories, and parameter distributions required for valid data extrapolation were studied along with envelopes of equal probability of exceeding the normal load factor (n sub z) versus airspeed for gust and maneuver loads and the probability of exceeding current design maneuver, gust, and landing impact n sub z limits. The significant findings are included.

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.

Investigation into the effects of sulfur on syngas reforming inside a solid oxide fuel cell

NASA Astrophysics Data System (ADS)

Li, Ting Shuai; Xu, Min; Gao, Chongxin; Wang, Baoqing; Liu, Xiyun; Li, Baihai; Wang, Wei Guo

2014-07-01

The electrochemical performance and long-term durability of a solid oxide fuel cell have been evaluated with a simulated coal syngas containing 2 ppm H2S as fuel. The resulting impedance spectra indicate that no observable power loss is caused by the addition of 2 ppm H2S, and the cell shows stability of nearly 500 h at 0.625 A cm-2. The composition of mixed gas is analyzed both at a current load of 0.625 A cm-2 and open circuit state. Hydrogen and carbon monoxide are directly consumed as fuels at the anode side, whereas methane stays unchanged during the operation. It seems the internal carbohydrate reforming and impurity poisoning interacts and weakens the poisoning effects. The oxidation of H2 and the water gas shift reaction take advantages over methane reforming at the cell operational conditions.

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.

Fracture load and failure analysis of zirconia single crowns veneered with pressed and layered ceramics after chewing simulation.

PubMed

Stawarczyk, Bogna; Ozcan, Mutlu; Roos, Malgorzata; Trottmann, Albert; Hämmerle, Christoph H F

2011-01-01

This study determined the fracture load of zirconia crowns veneered with four overpressed and four layered ceramics after chewing simulation. The veneered zirconia crowns were cemented and subjected to chewing cycling. Subsequently, the specimens were loaded at an angle of 45° in a Universal Testing Machine to determine the fracture load. One-way ANOVA, followed by a post-hoc Scheffé test, t-test and Weibull statistic were performed. Overpressed crowns showed significantly lower fracture load (543-577 N) compared to layered ones (805-1067 N). No statistical difference was found between the fracture loads within the overpressed group. Within the layered groups, LV (1067 N) presented significantly higher results compared to LC (805 N). The mean values of all other groups were not significantly different. Single zirconia crowns veneered with overpressed ceramics exhibited lower fracture load than those of the layered ones after chewing simulation.

Effects of sample preparation on the infrared reflectance spectra of powders

NASA Astrophysics Data System (ADS)

Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.; Su, Yin-Fong; Blake, Thomas A.; Forland, Brenda M.

2015-05-01

While reflectance spectroscopy is a useful tool for identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-loaded as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample can have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.

Optimizing Cognitive Load for Learning from Computer-Based Science Simulations

ERIC Educational Resources Information Center

Lee, Hyunjeong; Plass, Jan L.; Homer, Bruce D.

2006-01-01

How can cognitive load in visual displays of computer simulations be optimized? Middle-school chemistry students (N = 257) learned with a simulation of the ideal gas law. Visual complexity was manipulated by separating the display of the simulations in two screens (low complexity) or presenting all information on one screen (high complexity). The…

Simulation of load traffic and steeped speed control of conveyor

NASA Astrophysics Data System (ADS)

Reutov, A. A.

2017-10-01

The article examines the possibilities of the step control simulation of conveyor speed within Mathcad, Simulink, Stateflow software. To check the efficiency of the control algorithms and to more accurately determine the characteristics of the control system, it is necessary to simulate the process of speed control with real values of traffic for a work shift or for a day. For evaluating the belt workload and absence of spillage it is necessary to use empirical values of load flow in a shorter period of time. The analytical formulas for optimal speed step values were received using empirical values of load. The simulation checks acceptability of an algorithm, determines optimal parameters of regulation corresponding to load flow characteristics. The average speed and the number of speed switching during simulation are admitted as criteria of regulation efficiency. The simulation example within Mathcad software is implemented. The average conveyor speed decreases essentially by two-step and three-step control. A further increase in the number of regulatory steps decreases average speed insignificantly but considerably increases the intensity of the speed switching. Incremental algorithm of speed regulation uses different number of stages for growing and reducing load traffic. This algorithm allows smooth control of the conveyor speed changes with monotonic variation of the load flow. The load flow oscillation leads to an unjustified increase or decrease of speed. Work results can be applied at the design of belt conveyors with adjustable drives.

REopt Lite Training Video - Text Version | State, Local, and Tribal

Science.gov Websites

information about your electric load profile. So, if you have hourly interval data from your utility, you can input that by selecting custom load profile. If you don't have that, you can simulate your electric load Palmdale, California. And we're going to simulate this load profile based on a medium office that consumes

Reconstruction of Orion Engineering Development Unit (EDU) Parachute Inflation Loads

NASA Technical Reports Server (NTRS)

Ray, Eric S.

2013-01-01

The process of reconstructing inflation loads of Capsule Parachute Assembly System (CPAS) has been updated as the program transitioned to testing Engineering Development Unit (EDU) hardware. The equations used to reduce the test data have been re-derived based on the same physical assumptions made by simulations. Due to instrumentation challenges, individual parachute loads are determined from complementary accelerometer and load cell measurements. Cluster inflations are now simulated by modeling each parachute individually to better represent different inflation times and non-synchronous disreefing. The reconstruction procedure is tailored to either infinite mass or finite mass events based on measurable characteristics from the test data. Inflation parameters are determined from an automated optimization routine to reduce subjectivity. Infinite mass inflation parameters have been re-defined to avoid unrealistic interactions in Monte Carlo simulations. Sample cases demonstrate how best-fit inflation parameters are used to generate simulated drag areas and loads which favorably agree with test data.

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.

Dynamic load simulator

NASA Technical Reports Server (NTRS)

Joncas, K. P.

1972-01-01

Concepts and techniques for identifying and simulating both the steady state and dynamic characteristics of electrical loads for use during integrated system test and evaluation are discussed. The investigations showed that it is feasible to design and develop interrogation and simulation equipment to perform the desired functions. During the evaluation, actual spacecraft loads were interrogated by stimulating the loads with their normal input voltage and measuring the resultant voltage and current time histories. Elements of the circuits were optimized by an iterative process of selecting element values and comparing the time-domain response of the model with those obtained from the real equipment during interrogation.

Comparison of Building Loads Analysis and System Thermodynamics (BLAST) Computer Program Simulations and Measured Energy Use for Army Buildings.

DTIC Science & Technology

1980-05-01

engineering ,ZteNo D R RPTE16 research w 9 laboratory COMPARISON OF BUILDING LOADS ANALYSIS AND SYSTEM THERMODYNAMICS (BLAST) AD 0 5 5,0 3COMPUTER PROGRAM...Building Loads Analysis and System Thermodynamics (BLAST) computer program. A dental clinic and a battalion headquarters and classroom building were...Building and HVAC System Data Computer Simulation Comparison of Actual and Simulated Results ANALYSIS AND FINDINGS

Evaluation of wheelchair back support crashworthiness: combination wheelchair back support surfaces and attachment hardware.

PubMed

Ha, D; Bertocci, G; Deemer, E; van Roosmalen, L; Karg, P

2000-01-01

Automotive seats are tested for compliance with federal motor vehicle safety standards (FMVSS) to assure safety during impact. Many wheelchair users rely upon their wheelchairs to serve as vehicle seats. However, the crashworthiness of these wheelchairs during impact is often unknown. This study evaluated the crashworthiness of five combinations of wheelchair back support surfaces and attachment hardware using a static test procedure simulating crash loading conditions. The crashworthiness was tested by applying a simulated rearward load to each seat-back system. The magnitude of the applied load was established through computer simulation and biodynamic calculations. None of the five tested wheelchair back supports withstood the simulated crash loads. All failures were associated with attachment hardware.

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.

Biomechanical analysis of tension band fixation for olecranon fracture treatment.

PubMed

Kozin, S H; Berglund, L J; Cooney, W P; Morrey, B F; An, K N

1996-01-01

This study assessed the strength of various tension band fixation methods with wire and cable applied to simulated olecranon fractures to compare stability and potential failure or complications between the two. Transverse olecranon fractures were simulated by osteotomy. The fracture was anatomically reduced, and various tension band fixation techniques were applied with monofilament wire or multifilament cable. With a material testing machine load displacement curves were obtained and statistical relevance determined by analysis of variance. Two loading modes were tested: loading on the posterior surface of olecranon to simulate triceps pull and loading on the anterior olecranon tip to recreate a potential compressive loading on the fragment during the resistive flexion. All fixation methods were more resistant to posterior loading than to an anterior load. Individual comparative analysis for various loading conditions concluded that tension band fixation is more resilient to tensile forces exerted by the triceps than compressive forces on the anterior olecranon tip. Neither wire passage anterior to the K-wires nor the multifilament cable provided statistically significant increased stability.

Estimation of the Unsteady Aerodynamic Load on Space Shuttle External Tank Protuberances from a Component Wind Tunnel Test

NASA Technical Reports Server (NTRS)

Panda, Jayatana; Martin, Fred W.; Sutliff, Daniel L.

2008-01-01

At the wake of the Columbia (STS-107) accident it was decided to remove the Protuberance Aerodynamic Load (PAL) Ramp that was originally intended to protect various protuberances outside of the Space Shuttle External Tank from high buffet load induced by cross-flows at transonic speed. In order to establish the buffet load without the PAL ramp, a wind tunnel test was conducted where segments of the protuberances were instrumented with dynamic pressure transducers; and power-spectra of sectional lift and drag forces at various span-wise locations between two adjacent support brackets were measured under different cross flow angles, Mach number and other conditions. Additionally, frequency-dependent spatial correlations between the sectional forces were also established. The sectional forces were then adjusted by the correlation length to establish span-averaged spectra of normal and lateral forces that can be suitably "added" to various other unsteady forces encountered by the protuberance. This paper describes the methodology used for calculating the correlation-adjusted power spectrum of the buffet load. A second part of the paper describes wind-tunnel results on the difference in the buffet load on the protuberances with and without the PAL ramp. In general when the ramp height is the same as that of the protuberance height, such as that found on the liquid Oxygen part of the tank, the ramp is found to cause significant reduction of the unsteady aerodynamic load. However, on the liquid Hydrogen part of the tank, where the Oxygen feed-line is far larger in diameter than the height of the PAL ramp, little protection is found to be available to all but the Cable Tray.

Parameter Accuracy in Meta-Analyses of Factor Structures

ERIC Educational Resources Information Center

Gnambs, Timo; Staufenbiel, Thomas

2016-01-01

Two new methods for the meta-analysis of factor loadings are introduced and evaluated by Monte Carlo simulations. The direct method pools each factor loading individually, whereas the indirect method synthesizes correlation matrices reproduced from factor loadings. The results of the two simulations demonstrated that the accuracy of…

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.

Investigation into the Fatigue Crack Initiation Process in Metals.

DTIC Science & Technology

1985-12-01

fatigue crack initiation in metals under spectrum loading is described. The work focuses on the microplastic deformation properties of a surface...behavior is then controlled by the external load spectra, but is greatly influenced by the reaction stresses within a microplastic grain generated when its...49 4.7 Example values of strain just outside microplastic grains indicating an elastic matrix and deformation depths around 10 n - the typical

Measuring cognitive load: performance, mental effort and simulation task complexity.

PubMed

Haji, Faizal A; Rojas, David; Childs, Ruth; de Ribaupierre, Sandrine; Dubrowski, Adam

2015-08-01

Interest in applying cognitive load theory in health care simulation is growing. This line of inquiry requires measures that are sensitive to changes in cognitive load arising from different instructional designs. Recently, mental effort ratings and secondary task performance have shown promise as measures of cognitive load in health care simulation. We investigate the sensitivity of these measures to predicted differences in intrinsic load arising from variations in task complexity and learner expertise during simulation-based surgical skills training. We randomly assigned 28 novice medical students to simulation training on a simple or complex surgical knot-tying task. Participants completed 13 practice trials, interspersed with computer-based video instruction. On trials 1, 5, 9 and 13, knot-tying performance was assessed using time and movement efficiency measures, and cognitive load was assessed using subjective rating of mental effort (SRME) and simple reaction time (SRT) on a vibrotactile stimulus-monitoring secondary task. Significant improvements in knot-tying performance (F(1.04,24.95)  = 41.1, p < 0.001 for movements; F(1.04,25.90)  = 49.9, p < 0.001 for time) and reduced cognitive load (F(2.3,58.5)  = 57.7, p < 0.001 for SRME; F(1.8,47.3)  = 10.5, p < 0.001 for SRT) were observed in both groups during training. The simple-task group demonstrated superior knot tying (F(1,24)  = 5.2, p = 0.031 for movements; F(1,24)  = 6.5, p = 0.017 for time) and a faster decline in SRME over the first five trials (F(1,26)  = 6.45, p = 0.017) compared with their peers. Although SRT followed a similar pattern, group differences were not statistically significant. Both secondary task performance and mental effort ratings are sensitive to changes in intrinsic load among novices engaged in simulation-based learning. These measures can be used to track cognitive load during skills training. Mental effort ratings are also sensitive to small differences in intrinsic load arising from variations in the physical complexity of a simulation task. The complementary nature of these subjective and objective measures suggests their combined use is advantageous in simulation instructional design research. © 2015 John Wiley & Sons Ltd.

An Approach for Peptide Identification by De Novo Sequencing of Mixture Spectra.

PubMed

Liu, Yi; Ma, Bin; Zhang, Kaizhong; Lajoie, Gilles

2017-01-01

Mixture spectra occur quite frequently in a typical wet-lab mass spectrometry experiment, which result from the concurrent fragmentation of multiple precursors. The ability to efficiently and confidently identify mixture spectra is essential to alleviate the existent bottleneck of low mass spectra identification rate. However, most of the traditional computational methods are not suitable for interpreting mixture spectra, because they still take the assumption that the acquired spectra come from the fragmentation of a single precursor. In this manuscript, we formulate the mixture spectra de novo sequencing problem mathematically, and propose a dynamic programming algorithm for the problem. Additionally, we use both simulated and real mixture spectra data sets to verify the merits of the proposed algorithm.

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

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

Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.

2013-05-30

Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexesmore » in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.« less

A high-resolution oxygen A-band spectrometer (HABS) and its radiation closure

NASA Astrophysics Data System (ADS)

Min, Q.; Yin, B.; Li, S.; Berndt, J.; Harrison, L.; Joseph, E.; Duan, M.; Kiedron, P.

2014-06-01

Various studies indicate that high-resolution oxygen A-band spectrum has the capability to retrieve the vertical profiles of aerosol and cloud properties. To improve the understanding of oxygen A-band inversions and utility, we developed a high-resolution oxygen A-band spectrometer (HABS), and deployed it at Howard University Beltsville site during the NASA Discover Air-Quality Field Campaign in July, 2011. By using a single telescope, the HABS instrument measures the direct solar and the zenith diffuse radiation subsequently. HABS exhibits excellent performance: stable spectral response ratio, high signal-to-noise ratio (SNR), high-spectrum resolution (0.016 nm), and high out-of-band rejection (10-5). For the spectral retrievals of HABS measurements, a simulator is developed by combining a discrete ordinates radiative transfer code (DISORT) with the High Resolution Transmission (HITRAN) database HITRAN2008. The simulator uses a double-k approach to reduce the computational cost. The HABS-measured spectra are consistent with the related simulated spectra. For direct-beam spectra, the discrepancies between measurements and simulations, indicated by confidence intervals (95%) of relative difference, are (-0.06, 0.05) and (-0.08, 0.09) for solar zenith angles of 27 and 72°, respectively. For zenith diffuse spectra, the related discrepancies between measurements and simulations are (-0.06, 0.05) and (-0.08, 0.07) for solar zenith angles of 27 and 72°, respectively. The main discrepancies between measurements and simulations occur at or near the strong oxygen absorption line centers. They are mainly due to two kinds of causes: (1) measurement errors associated with the noise/spikes of HABS-measured spectra, as a result of combined effects of weak signal, low SNR, and errors in wavelength registration; (2) modeling errors in the simulation, including the error of model parameters setting (e.g., oxygen absorption line parameters, vertical profiles of temperature and pressure) and the lack of treatment of the rotational Raman scattering. The high-resolution oxygen A-band measurements from HABS can constrain the active radar retrievals for more accurate cloud optical properties (e.g., cloud optical depth, effective radius), particularly for multi-layer clouds and for mixed-phase clouds.

Radiometry simulation within the end-to-end simulation tool SENSOR

NASA Astrophysics Data System (ADS)

Wiest, Lorenz; Boerner, Anko

2001-02-01

12 An end-to-end simulation is a valuable tool for sensor system design, development, optimization, testing, and calibration. This contribution describes the radiometry module of the end-to-end simulation tool SENSOR. It features MODTRAN 4.0-based look up tables in conjunction with a cache-based multilinear interpolation algorithm to speed up radiometry calculations. It employs a linear reflectance parameterization to reduce look up table size, considers effects due to the topology of a digital elevation model (surface slope, sky view factor) and uses a reflectance class feature map to assign Lambertian and BRDF reflectance properties to the digital elevation model. The overall consistency of the radiometry part is demonstrated by good agreement between ATCOR 4-retrieved reflectance spectra of a simulated digital image cube and the original reflectance spectra used to simulate this image data cube.

Advanced Space Shuttle simulation model

NASA Technical Reports Server (NTRS)

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

1982-01-01

A non-recursive model (based on von Karman spectra) for atmospheric turbulence along the flight path of the shuttle orbiter was developed. It provides for simulation of instantaneous vertical and horizontal gusts at the vehicle center-of-gravity, and also for simulation of instantaneous gusts gradients. Based on this model the time series for both gusts and gust gradients were generated and stored on a series of magnetic tapes, entitled Shuttle Simulation Turbulence Tapes (SSTT). The time series are designed to represent atmospheric turbulence from ground level to an altitude of 120,000 meters. A description of the turbulence generation procedure is provided. The results of validating the simulated turbulence are described. Conclusions and recommendations are presented. One-dimensional von Karman spectra are tabulated, while a discussion of the minimum frequency simulated is provided. The results of spectral and statistical analyses of the SSTT are presented.

Comparison of experimental proton-induced fluorescence spectra for a selection of thin high-Z samples with Geant4 Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Incerti, S.; Barberet, Ph.; Dévès, G.; Michelet, C.; Francis, Z.; Ivantchenko, V.; Mantero, A.; El Bitar, Z.; Bernal, M. A.; Tran, H. N.; Karamitros, M.; Seznec, H.

2015-09-01

The general purpose Geant4 Monte Carlo simulation toolkit is able to simulate radiative and non-radiative atomic de-excitation processes such as fluorescence and Auger electron emission, occurring after interaction of incident ionising radiation with target atomic electrons. In this paper, we evaluate the Geant4 modelling capability for the simulation of fluorescence spectra induced by 1.5 MeV proton irradiation of thin high-Z foils (Fe, GdF3, Pt, Au) with potential interest for nanotechnologies and life sciences. Simulation results are compared to measurements performed at the Centre d'Etudes Nucléaires de Bordeaux-Gradignan AIFIRA nanobeam line irradiation facility in France. Simulation and experimental conditions are described and the influence of Geant4 electromagnetic physics models is discussed.

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.

Simulation of water-quality data at selected stream sites in the Missouri River Basin, Montana

USGS Publications Warehouse

Knapton, J.R.; Jacobson, M.A.

1980-01-01

Modification of sampling programs at some water-quality stations in the Missouri River basin in Montana has eliminated the means by which solute loads have been directly obtained in past years. To compensate for this loss, water-quality and streamflow data were statistically analyzed and solute loads were simulated using computer techniques.Functional relationships existing between specific conductance and solute concentration for monthly samples were used to develop linear regression models. The models were then used to simulate daily solute concentrations using daily specific conductance as the independent variable. Once simulated, the solute concentrations, in milligrams per liter, were transformed into daily solute loads, in tons, using mean daily streamflow records.Computer output was formatted into tables listing simulated mean monthly solute concentrations, in milligrams per liter, and the monthly and annual solute loads, in tons, for water years 1975-78.

A model of rotationally-sampled wind turbulence for predicting fatigue loads in wind turbines

NASA Technical Reports Server (NTRS)

Spera, David A.

1995-01-01

Empirical equations are presented with which to model rotationally-sampled (R-S) turbulence for input to structural-dynamic computer codes and the calculation of wind turbine fatigue loads. These equations are derived from R-S turbulence data which were measured at the vertical-plane array in Clayton, New Mexico. For validation, the equations are applied to the calculation of cyclic flapwise blade loads for the NASA/DOE Mod-2 2.5-MW experimental HAWT's (horizontal-axis wind turbines), and the results compared to measured cyclic loads. Good correlation is achieved, indicating that the R-S turbulence model developed in this study contains the characteristics of the wind which produce many of the fatigue loads sustained by wind turbines. Empirical factors are included which permit the prediction of load levels at specified percentiles of occurrence, which is required for the generation of fatigue load spectra and the prediction of the fatigue lifetime of structures.

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.

Flow Quality for Turbine Engine Loads Simulator (TELS) Facility

DTIC Science & Technology

1980-06-01

2.2 GAS INGESTION A mathematical simulation of the turbojet engine and jet deflector was formulated to estimate the severity of the recirculating...3. Swain. R. L. and Mitchell, J. G. "’Smlulatlon of Turbine Engine Operational Loads." Journal of Aircraft Vol. 15, No. 6, June 1978• 4. Ryan, J...3 AEDC-TR-79-83 ~...~ i ,i g - Flow Quality for Turbine Engine Loads Simulator (TELS) Facility R..I. Schulz ARO, Inc. June 1980

Modifying scoping codes to accurately calculate TMI-cores with lifetimes greater than 500 effective full-power days

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

Bai, D.; Levine, S.L.; Luoma, J.

1992-01-01

The Three Mile Island unit 1 core reloads have been designed using fast but accurate scoping codes, PSUI-LEOPARD and ADMARC. PSUI-LEOPARD has been normalized to EPRI-CPM2 results and used to calculate the two-group constants, whereas ADMARC is a modern two-dimensional, two-group diffusion theory nodal code. Problems in accuracy were encountered for cycles 8 and higher as the core lifetime was increased beyond 500 effective full-power days. This is because the heavier loaded cores in both {sup 235}U and {sup 10}B have harder neutron spectra, which produces a change in the transport effect in the baffle reflector region, and the burnablemore » poison (BP) simulations were not accurate enough for the cores containing the increased amount of {sup 10}B required in the BP rods. In the authors study, a technique has been developed to take into account the change in the transport effect in the baffle region by modifying the fast neutron diffusion coefficient as a function of cycle length and core exposure or burnup. A more accurate BP simulation method is also developed, using integral transport theory and CPM2 data, to calculate the BP contribution to the equivalent fuel assembly (supercell) two-group constants. The net result is that the accuracy of the scoping codes is as good as that produced by CASMO/SIMULATE or CPM2/SIMULATE when comparing with measured data.« less

Temporal pattern of emotions and cognitive load during simulation training and debriefing.

PubMed

Fraser, Kristin; McLaughlin, Kevin

2018-04-24

In the simulated clinical environment, there is a perceived benefit to the emotional activation experienced by learners; however, potential harm of excessive and/or negative emotions has also been hypothesized. An improved understanding of the emotional experiences of learners during each phase of the simulation session will inform instructional design. In this observational study, we asked 174 first-year medical students about their emotional state upon arrival to the simulation lab (t1). They were then trained on a standard simulation scenario, after which they rated their emotional state and perceived cognitive load (t2). After debriefing, we then asked them to again rate their emotions and cognitive load (t3). Students reported that their experience of tranquility (a positive and low-arousal state) dropped from pre-scenario (t1) to post-scenario (t2), and returned to baseline levels after debriefing (t3), from 0.69 (0.87) to 0.14 (0.78) to 0.62 (0.78). Post scenario cognitive load was rated to be moderately high at 6.62 (1.12) and scores increased after debriefing to 6.90 (1.05) d = 0.26, p < 0.001. Cognitive load was associated with the simultaneous measures of emotions at both t2 and t3. Participant emotions are significantly altered through the experience of medical simulation and emotions are associated with subjective ratings of cognitive load.

Load-Dependent Friction Hysteresis on Graphene.

PubMed

Ye, Zhijiang; Egberts, Philip; Han, Gang Hee; Johnson, A T Charlie; Carpick, Robert W; Martini, Ashlie

2016-05-24

Nanoscale friction often exhibits hysteresis when load is increased (loading) and then decreased (unloading) and is manifested as larger friction measured during unloading compared to loading for a given load. In this work, the origins of load-dependent friction hysteresis were explored through atomic force microscopy (AFM) experiments of a silicon tip sliding on chemical vapor deposited graphene in air, and molecular dynamics simulations of a model AFM tip on graphene, mimicking both vacuum and humid air environmental conditions. It was found that only simulations with water at the tip-graphene contact reproduced the experimentally observed hysteresis. The mechanisms underlying this friction hysteresis were then investigated in the simulations by varying the graphene-water interaction strength. The size of the water-graphene interface exhibited hysteresis trends consistent with the friction, while measures of other previously proposed mechanisms, such as out-of-plane deformation of the graphene film and irreversible reorganization of the water molecules at the shearing interface, were less correlated to the friction hysteresis. The relationship between the size of the sliding interface and friction observed in the simulations was explained in terms of the varying contact angles in front of and behind the sliding tip, which were larger during loading than unloading.

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

Detection of stator winding faults in induction motors using three-phase current monitoring.

PubMed

Sharifi, Rasool; Ebrahimi, Mohammad

2011-01-01

The objective of this paper is to propose a new method for the detection of inter-turn short circuits in the stator windings of induction motors. In the previous reported methods, the supply voltage unbalance was the major difficulty, and this was solved mostly based on the sequence component impedance or current which are difficult to implement. Some other methods essentially are included in the offline methods. The proposed method is based on the motor current signature analysis and utilizes three phase current spectra to overcome the mentioned problem. Simulation results indicate that under healthy conditions, the rotor slot harmonics have the same magnitude in three phase currents, while under even 1 turn (0.3%) short circuit condition they differ from each other. Although the magnitude of these harmonics depends on the level of unbalanced voltage, they have the same magnitude in three phases in these conditions. Experiments performed under various load, fault, and supply voltage conditions validate the simulation results and demonstrate the effectiveness of the proposed technique. It is shown that the detection of resistive slight short circuits, without sensitivity to supply voltage unbalance is possible. Copyright © 2010 ISA. Published by Elsevier Ltd. All rights reserved.

Flowfield and acoustic characteristics of telescope cavity in SOFIA platform

NASA Technical Reports Server (NTRS)

Srinivasan, G. R.

1995-01-01

Unsteady three-dimensional flowfields are calculated for the Stratospheric Observatory For Infrared Astronomy (SOFIA) at both free-flight cruise and wind tunnel conditions with a view to help in the design process of an acoustically quiet telescope cavity and to understand the flow physics of a three dimensional cavity. The calculation method is based on the numerical solution of thin layer Navier-Stokes equations on a Chimera overset grid system. The Boeing 747-200 aircraft is examined as one option for the SOFIA platform. The flowfield domain is composed of 45 grids consisting of over 4.1 million points. Numerical simulations are performed for both wind tunnel and free-flight cruise conditions at one freestream condition of M(infinity) = 0.85, alpha = 2.5 deg. Comparison of results from wind tunnel simulation show good agreement with experimental data for time-averaged surface pressures, drag for the empennage, and sound pressure levels and power spectra at various locations within the cavity and on the telescope. The presence of the open cavity induces an incremental drag increase, an increased acoustic radiation, and an increase in unsteady pressure loads on the telescope. Its impact on the effectiveness of aircraft control surfaces appears minimal.

Stochastic ground-motion simulation of two Himalayan earthquakes: seismic hazard assessment perspective

NASA Astrophysics Data System (ADS)

Harbindu, Ashish; Sharma, Mukat Lal; Kamal

2012-04-01

The earthquakes in Uttarkashi (October 20, 1991, M w 6.8) and Chamoli (March 8, 1999, M w 6.4) are among the recent well-documented earthquakes that occurred in the Garhwal region of India and that caused extensive damage as well as loss of life. Using strong-motion data of these two earthquakes, we estimate their source, path, and site parameters. The quality factor ( Q β ) as a function of frequency is derived as Q β ( f) = 140 f 1.018. The site amplification functions are evaluated using the horizontal-to-vertical spectral ratio technique. The ground motions of the Uttarkashi and Chamoli earthquakes are simulated using the stochastic method of Boore (Bull Seismol Soc Am 73:1865-1894, 1983). The estimated source, path, and site parameters are used as input for the simulation. The simulated time histories are generated for a few stations and compared with the observed data. The simulated response spectra at 5% damping are in fair agreement with the observed response spectra for most of the stations over a wide range of frequencies. Residual trends closely match the observed and simulated response spectra. The synthetic data are in rough agreement with the ground-motion attenuation equation available for the Himalayas (Sharma, Bull Seismol Soc Am 98:1063-1069, 1998).

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

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.

Development of a residuum/socket interface simulator for lower limb prosthetics.

PubMed

McGrath, Michael Paul; Gao, Jianliang; Tang, Jinghua; Laszczak, Piotr; Jiang, Liudi; Bader, Dan; Moser, David; Zahedi, Saeed

2017-03-01

Mechanical coupling at the interface between lower limb residua and prosthetic sockets plays an important role in assessing socket fitting and tissue health. However, most research lab-based lower limb prosthetic simulators to-date have implemented a rigid socket coupling. This study describes the fabrication and implementation of a lower limb residuum/socket interface simulator, designed to reproduce the forces and moments present during the key loading phases of amputee walking. An artificial residuum made with model bones encased in silicone was used, mimicking the compliant mechanical loading of a real residuum/socket interface. A 6-degree-of-freedom load cell measured the overall kinetics, having previously been incorporated into an amputee's prosthesis to collect reference data. The developed simulator was compared to a setup where a rigid pylon replaced the artificial residuum. A maximum uniaxial load of 850 N was applied, comparable to the peak vertical ground reaction force component during amputee walking. Load cell outputs from both pylon and residuum setups were compared. During weight acceptance, when including the artificial residuum, compression decreased by 10%, while during push off, sagittal bending and anterior-posterior shear showed a 25% increase and 34% decrease, respectively. Such notable difference by including a compliant residuum further highlighted the need for such an interface simulator. Subsequently, the simulator was adjusted to produce key load cell outputs briefly aligning with those from amputee walking. Force sensing resistors were deployed at load bearing anatomic locations on the residuum/socket interface to measure pressures and were compared to those cited in the literature for similar locations. The development of such a novel simulator provides an objective adjunct, using commonly available mechanical test machines. It could potentially be used to provide further insight into socket design, fit and the complex load transfer mechanics at the residuum/socket interface, as well as to evaluate the structural performance of prostheses.

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.

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

Koh, J. H.; Robertson, A.; Jonkman, J.

Need to modify simulated system behavior to the measured data, but the tower wind loads improved the comparison for nonoperating conditions. the SWAY system in both turbine operating and nonoperating conditions. Mixed results were observed when comparing the simulated system behavior to the measured data, but the tower wind loads improved the comparison for nonoperating conditions. without the new tower-load capability to examine its influence on the response characteristics of the system. This is important in situations when the turbine is parked in survival conditions. The simulation results were then compared to measured data from the SWAY system in bothmore » turbine operating and nonoperating conditions. Mixed results were observed when comparing the simulated system behavior to the measured data, but the tower wind loads improved the comparison for nonoperating conditions.« less

Model of load balancing using reliable algorithm with multi-agent system

NASA Astrophysics Data System (ADS)

Afriansyah, M. F.; Somantri, M.; Riyadi, M. A.

2017-04-01

Massive technology development is linear with the growth of internet users which increase network traffic activity. It also increases load of the system. The usage of reliable algorithm and mobile agent in distributed load balancing is a viable solution to handle the load issue on a large-scale system. Mobile agent works to collect resource information and can migrate according to given task. We propose reliable load balancing algorithm using least time first byte (LFB) combined with information from the mobile agent. In system overview, the methodology consisted of defining identification system, specification requirements, network topology and design system infrastructure. The simulation method for simulated system was using 1800 request for 10 s from the user to the server and taking the data for analysis. Software simulation was based on Apache Jmeter by observing response time and reliability of each server and then compared it with existing method. Results of performed simulation show that the LFB method with mobile agent can perform load balancing with efficient systems to all backend server without bottleneck, low risk of server overload, and reliable.

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.

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.

Multichannel Singular Spectrum Analysis in the Estimates of Common Environmental Effects Affecting GPS Observations

NASA Astrophysics Data System (ADS)

Gruszczynska, Marta; Rosat, Severine; Klos, Anna; Gruszczynski, Maciej; Bogusz, Janusz

2018-03-01

We described a spatio-temporal analysis of environmental loading models: atmospheric, continental hydrology, and non-tidal ocean changes, based on multichannel singular spectrum analysis (MSSA). We extracted the common annual signal for 16 different sections related to climate zones: equatorial, arid, warm, snow, polar and continents. We used the loading models estimated for a set of 229 ITRF2014 (International Terrestrial Reference Frame) International GNSS Service (IGS) stations and discussed the amount of variance explained by individual modes, proving that the common annual signal accounts for 16, 24 and 68% of the total variance of non-tidal ocean, atmospheric and hydrological loading models, respectively. Having removed the common environmental MSSA seasonal curve from the corresponding GPS position time series, we found that the residual station-specific annual curve modelled with the least-squares estimation has the amplitude of maximum 2 mm. This means that the environmental loading models underestimate the seasonalities observed by the GPS system. The remaining signal present in the seasonal frequency band arises from the systematic errors which are not of common environmental or geophysical origin. Using common mode error (CME) estimates, we showed that the direct removal of environmental loading models from the GPS series causes an artificial loss in the CME power spectra between 10 and 80 cycles per year. When environmental effect is removed from GPS series with MSSA curves, no influence on the character of spectra of CME estimates was noticed.

Multichannel Singular Spectrum Analysis in the Estimates of Common Environmental Effects Affecting GPS Observations

NASA Astrophysics Data System (ADS)

Gruszczynska, Marta; Rosat, Severine; Klos, Anna; Gruszczynski, Maciej; Bogusz, Janusz

2018-05-01

We described a spatio-temporal analysis of environmental loading models: atmospheric, continental hydrology, and non-tidal ocean changes, based on multichannel singular spectrum analysis (MSSA). We extracted the common annual signal for 16 different sections related to climate zones: equatorial, arid, warm, snow, polar and continents. We used the loading models estimated for a set of 229 ITRF2014 (International Terrestrial Reference Frame) International GNSS Service (IGS) stations and discussed the amount of variance explained by individual modes, proving that the common annual signal accounts for 16, 24 and 68% of the total variance of non-tidal ocean, atmospheric and hydrological loading models, respectively. Having removed the common environmental MSSA seasonal curve from the corresponding GPS position time series, we found that the residual station-specific annual curve modelled with the least-squares estimation has the amplitude of maximum 2 mm. This means that the environmental loading models underestimate the seasonalities observed by the GPS system. The remaining signal present in the seasonal frequency band arises from the systematic errors which are not of common environmental or geophysical origin. Using common mode error (CME) estimates, we showed that the direct removal of environmental loading models from the GPS series causes an artificial loss in the CME power spectra between 10 and 80 cycles per year. When environmental effect is removed from GPS series with MSSA curves, no influence on the character of spectra of CME estimates was noticed.

Laser-excited optical emission response of CdTe quantum dot/polymer nanocomposite under shock compression

NASA Astrophysics Data System (ADS)

Xiao, Pan; Kang, Zhitao; Bansihev, Alexandr A.; Breidenich, Jennifer; Scripka, David A.; Christensen, James M.; Summers, Christopher J.; Dlott, Dana D.; Thadhani, Naresh N.; Zhou, Min

2016-01-01

Laser-driven shock compression experiments and corresponding finite element method simulations are carried out to investigate the blueshift in the optical emission spectra under continuous laser excitation of a dilute composite consisting of 0.15% CdTe quantum dots by weight embedded in polyvinyl alcohol polymer. This material is a potential candidate for use as internal stress sensors. The analyses focus on the time histories of the wavelength blue-shift for shock loading with pressures up to 7.3 GPa. The combined measurements and calculations allow a relation between the wavelength blueshift and pressure for the loading conditions to be extracted. It is found that the blueshift first increases with pressure to a maximum and subsequently decreases with pressure. This trend is different from the monotonic increase of blueshift with pressure observed under conditions of quasistatic hydrostatic compression. Additionally, the blueshift in the shock experiments is much smaller than that in hydrostatic experiments at the same pressure levels. The differences in responses are attributed to the different stress states achieved in the shock and hydrostatic experiments and the time dependence of the mechanical response of the polymer in the composite. The findings offer a potential guide for the design and development of materials for internal stress sensors for shock conditions.

Probabilistic Fracture Mechanics Analysis of the Orbiter's LH2 Feedline Flowliner

NASA Technical Reports Server (NTRS)

Bonacuse, Peter J. (Technical Monitor); Hudak, Stephen J., Jr.; Huyse, Luc; Chell, Graham; Lee, Yi-Der; Riha, David S.; Thacker, Ben; McClung, Craig; Gardner, Brian; Leverant, Gerald R.;

Insights into accelerated liposomal release of topotecan in plasma monitored by a non-invasive fluorescence spectroscopic method

PubMed Central

Fugit, Kyle D.; Jyoti, Amar; Upreti, Meenakshi; Anderson, Bradley D.

2014-01-01

A non-invasive fluorescence method was developed to monitor liposomal release kinetics of the anticancer agent topotecan (TPT) in physiological fluids and subsequently used to explore the cause of accelerated release in plasma. Analyses of fluorescence excitation spectra confirmed that unencapsulated TPT exhibits a red shift in its spectrum as pH is increased. This property was used to monitor TPT release from actively loaded liposomal formulations having a low intravesicular pH. Mathematical release models were developed to extract reliable rate constants for TPT release in aqueous solutions monitored by fluorescence and release kinetics obtained by HPLC. Using the fluorescence method, accelerated TPT release was observed in plasma as previously reported in the literature. Simulations to estimate the intravesicular pH were conducted to demonstrate that accelerated release correlated with alterations in the low intravesicular pH. This was attributed to the presence of ammonia in plasma samples rather than proteins and other plasma components generally believed to alter release kinetics in physiological samples. These findings shed light on the critical role that ammonia may play in contributing to the preclinical/clinical variability and performance seen with actively-loaded liposomal formulations of TPT and other weakly-basic anticancer agents. PMID:25456833

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.

Hardware-in-the-Loop Simulation of a Distribution System with Air Conditioners under Model Predictive Control: Preprint

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

Sparn, Bethany F; Ruth, Mark F; Krishnamurthy, Dheepak

Many have proposed that responsive load provided by distributed energy resources (DERs) and demand response (DR) are an option to provide flexibility to the grid and especially to distribution feeders. However, because responsive load involves a complex interplay between tariffs and DER and DR technologies, it is challenging to test and evaluate options without negatively impacting customers. This paper describes a hardware-in-the-loop (HIL) simulation system that has been developed to reduce the cost of evaluating the impact of advanced controllers (e.g., model predictive controllers) and technologies (e.g., responsive appliances). The HIL simulation system combines large-scale software simulation with a smallmore » set of representative building equipment hardware. It is used to perform HIL simulation of a distribution feeder and the loads on it under various tariff structures. In the reported HIL simulation, loads include many simulated air conditioners and one physical air conditioner. Independent model predictive controllers manage operations of all air conditioners under a time-of-use tariff. Results from this HIL simulation and a discussion of future development work of the system are presented.« less

Residential Simulation Tool

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

Starke, Michael R; Abdelaziz, Omar A; Jackson, Rogerick K

Residential Simulation Tool was developed to understand the impact of residential load consumption on utilities including the role of demand response. This is complicated as many different residential loads exist and are utilized for different purposes. The tool models human behavior and contributes this to load utilization, which contributes to the electrical consumption prediction by the tool. The tool integrates a number of different databases from Department of Energy and other Government websites to support the load consumption prediction.

Predicting Failure Progression and Failure Loads in Composite Open-Hole Tension Coupons

NASA Technical Reports Server (NTRS)

Arunkumar, Satyanarayana; Przekop, Adam

2010-01-01

Failure types and failure loads in carbon-epoxy [45n/90n/-45n/0n]ms laminate coupons with central circular holes subjected to tensile load are simulated using progressive failure analysis (PFA) methodology. The progressive failure methodology is implemented using VUMAT subroutine within the ABAQUS(TradeMark)/Explicit nonlinear finite element code. The degradation model adopted in the present PFA methodology uses an instantaneous complete stress reduction (COSTR) approach to simulate damage at a material point when failure occurs. In-plane modeling parameters such as element size and shape are held constant in the finite element models, irrespective of laminate thickness and hole size, to predict failure loads and failure progression. Comparison to published test data indicates that this methodology accurately simulates brittle, pull-out and delamination failure types. The sensitivity of the failure progression and the failure load to analytical loading rates and solvers precision is demonstrated.

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.

Water quality, hydrology, and the effects of changes in phosphorus loading to Pike Lake, Washington County, Wisconsin, with special emphasis on inlet-to-outlet short-circuiting

USGS Publications Warehouse

Rose, William J.; Robertson, Dale M.; Mergener, Elizabeth A.

2004-01-01

Simulations using water-quality models within the Wisconsin Lake Model Suite (WiLMS) indicated Pike Lake's response to 13 different phosphorus-loading scenarios. These scenarios included a base 'normal' year (2000) for which lake water quality and loading were known, six different percentage increases or decreases in phosphorus loading from controllable sources, and six different loading scenarios corresponding to specific management actions. Model simulations indicate that a 50-percent reduction in controllable loading sources would be needed to achieve a mesotrophic classification with respect to phosphorus, chlorophyll a, and Secchi depth (an index of water clarity). Model simulations indicated that short-circuiting of phosphorus from the inlet to the outlet was the main reason the water quality of the lake is good relative to the amount of loading from the Rubicon River and that changes in the percentage of inlet-to-outlet short-circuiting have a significant influence on the water quality of the lake.

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.;

Francis-99: Transient CFD simulation of load changes and turbine shutdown in a model sized high-head Francis turbine

NASA Astrophysics Data System (ADS)

Mössinger, Peter; Jester-Zürker, Roland; Jung, Alexander

2017-01-01

With increasing requirements for hydropower plant operation due to intermittent renewable energy sources like wind and solar, numerical simulations of transient operations in hydraulic turbo machines become more important. As a continuation of the work performed for the first workshop which covered three steady operating conditions, in the present paper load changes and a shutdown procedure are investigated. The findings of previous studies are used to create a 360° model and compare measurements with simulation results for the operating points part load, high load and best efficiency. A mesh motion procedure is introduced, allowing to represent moving guide vanes for load changes from best efficiency to part load and high load. Additionally an automated re-mesh procedure is added for turbine shutdown to ensure reliable mesh quality during guide vane closing. All three transient operations are compared to PIV velocity measurements in the draft tube and pressure signals in the vaneless space. Simulation results of axial velocity distributions for all three steady operation points, during both load changes and for the shutdown correlated well with the measurement. An offset at vaneless space pressure is found to be a result of guide vane corrections for the simulation to ensure similar velocity fields. Short-time Fourier transformation indicating increasing amplitudes and frequencies at speed-no load conditions. Further studies will discuss the already measured start-up procedure and investigate the necessity to consider the hydraulic system dynamics upstream of the turbine by means of a 1D3D coupling between the 3D flow field and a 1D system model.

Development of Electronic Load Controllers for Free-Piston Stirling Convertors Aided by Stirling Simulation Model

NASA Technical Reports Server (NTRS)

Regan, Timothy F.

2004-01-01

The free-piston Stirling convertor end-to-end modeling effort at the NASA Glenn Research Center has produced a software-based test bed in which free-piston Stirling convertors can be simulated and evaluated. The simulation model includes all the components of the convertor: the Stirling cycle engine, heat source, linear alternator, controller, and load. So far, it has been used in evaluating the performance of electronic controller designs. Three different controller design concepts were simulated using the model: 1) Controllers with parasitic direct current loading. 2) Controllers with parasitic alternating current loading. 3) Controllers that maintain a reference current. The free-piston Stirling convertor is an electromechanical device that operates at resonance. It is the function of the electronic load controller to ensure that the electrical load seen by the machine is always great enough to keep the amplitude of the piston and alternator oscillation at the rated value. This is done by regulating the load on the output bus. The controller monitors the instantaneous voltage, regulating it by switching loads called parasitic loads onto the bus whenever the bus voltage is too high and removing them whenever the voltage is too low. In the first type of controller, the monitor-ing and switching are done on the direct-current (dc) bus. In the second type, the alternating current bus is used. The model allows designers to test a controller concept before investing time in hardware. The simulation code used to develop the model also offers detailed models of digital and analog electronic components so that the resulting designs are realistic enough to translate directly into hardware circuits.

Reactive-transport simulation of phosphorus in the sewage plume at the Massachusetts Military Reservation, Cape Cod, Massachusetts

USGS Publications Warehouse

Parkhurst, David L.; Stollenwerk, Kenneth G.; Colman, John A.

2003-01-01

The subsurface transport of phosphorus introduced by the disposal of treated sewage effluent to ground-infiltration disposal beds at the Massachusetts Military Reservation on western Cape Cod was simulated with a three-dimensional reactive-transport model. The simulations were used to estimate the load of phosphorus transported to Ashumet Pond during operation of the sewage-treatment plant?from 1936 to 1995?and for 60 years following cessation of sewage disposal. The model accounted for spatial and temporal changes in water discharge from the sewage-treatment plant, ground-water flow, transport of associated chemical constituents, and a set of chemical reactions, including phosphorus sorption on aquifer materials, dissolution and precipitation of iron- and manganese-oxyhydroxide and iron phosphate minerals, organic carbon sorption and decomposition, cation sorption, and irreversible denitrification. The flow and transport in the aquifer were simulated by using parameters consistent with those used in previous flow models of this area of Cape Cod, except that numerical dispersion was much larger than the physical dispersion estimated in previous studies. Sorption parameters were fit to data derived from phosphorus sorption and desorption laboratory column experiments. Rates of organic carbon decomposition were adjusted to match the location of iron concentrations in an anoxic iron zone within the sewage plume. The sensitivity of the simulated load of phosphorus transported to Ashumet Pond was calculated for a variety of processes and input parameters. Model limitations included large uncertainties associated with the loading of the sewage beds, the flow system, and the chemistry and sorption characteristics in the aquifer. The results of current model simulations indicate a small load of phosphorus transported to Ashumet Pond during 1965?85, but this small load was particularly sensitive to model parameters that specify flow conditions and the chemical process by which non-desorbable phosphorus is incorporated in the sediments. The uncertainties were large enough to make it difficult to determine whether loads of phosphorus transported to Ashumet Pond in the 1990s were greater or less than loads during the previous two decades. The model simulations indicate substantial discharge of phosphorus to Ashumet Pond after about 1965. After the period 2000?10 the simulations indicate that the load of phosphorus transported to Ashumet Pond decreases continuously, but the load of phosphorus remains substantial for many decades. The current simulations indicate a peak in phosphorus discharge to Ashumet Pond of about 1,000 kilograms per year during the 1990s; however, comparisons of simulated phosphorus concentrations with measured concentrations in 1993 indicate that the peak in phosphorus load transported to Ashumet Pond may be larger and moving more quickly in the model simulations than in the aquifer. The results of the three-dimensional reactive-transport simulations are consistent with the loading history, experimental laboratory data, and field measurements. The results of the simulations adequately reproduce the spatial distribution of phosphorus concentrations measured in 1993, the magnitude of changes in phosphorus concentration with time in a profile near the disposal beds following cessation of sewage disposal, the observed iron zone in the sewage plume, the approximate flow of treated sewage effluent into Ashumet Valley, and laboratory-column data for phosphorus sorption and desorption.

Iron overload diseases: the chemical speciation of non-heme iron deposits in iron loaded mammalian tissues

NASA Astrophysics Data System (ADS)

St. Pierre, T. G.; Chua-Anusorn, W.; Webb, J.; Macey, D. J.

2000-07-01

57Fe Mössbauer spectra of iron overloaded human spleen, rat spleen and rat liver tissue samples at 78 K were found to consist of a quadrupole doublet (major component) with magnetic sextet (minor component with fractional spectral area F s). The distributions of F s for spleen tissue from two different clinically identifiable groups (n = 7 and n = 12) of thalassemic patients were found to be significantly different. The value of F s for dietary-iron loaded rat liver was found to rise significantly with age/duration (up to 24 months) of iron loading.

Dynamic load balance scheme for the DSMC algorithm

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

Li, Jin; Geng, Xiangren; Jiang, Dingwu

The direct simulation Monte Carlo (DSMC) algorithm, devised by Bird, has been used over a wide range of various rarified flow problems in the past 40 years. While the DSMC is suitable for the parallel implementation on powerful multi-processor architecture, it also introduces a large load imbalance across the processor array, even for small examples. The load imposed on a processor by a DSMC calculation is determined to a large extent by the total of simulator particles upon it. Since most flows are impulsively started with initial distribution of particles which is surely quite different from the steady state, themore » total of simulator particles will change dramatically. The load balance based upon an initial distribution of particles will break down as the steady state of flow is reached. The load imbalance and huge computational cost of DSMC has limited its application to rarefied or simple transitional flows. In this paper, by taking advantage of METIS, a software for partitioning unstructured graphs, and taking the total of simulator particles in each cell as a weight information, the repartitioning based upon the principle that each processor handles approximately the equal total of simulator particles has been achieved. The computation must pause several times to renew the total of simulator particles in each processor and repartition the whole domain again. Thus the load balance across the processors array holds in the duration of computation. The parallel efficiency can be improved effectively. The benchmark solution of a cylinder submerged in hypersonic flow has been simulated numerically. Besides, hypersonic flow past around a complex wing-body configuration has also been simulated. The results have displayed that, for both of cases, the computational time can be reduced by about 50%.« less

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.

A general framework for numerical simulation of improvised explosive device (IED)-detection scenarios using density functional theory (DFT) and terahertz (THz) spectra.

PubMed

Shabaev, Andrew; Lambrakos, Samuel G; Bernstein, Noam; Jacobs, Verne L; Finkenstadt, Daniel

2011-04-01

We have developed a general framework for numerical simulation of various types of scenarios that can occur for the detection of improvised explosive devices (IEDs) through the use of excitation using incident electromagnetic waves. A central component model of this framework is an S-matrix representation of a multilayered composite material system. Each layer of the system is characterized by an average thickness and an effective electric permittivity function. The outputs of this component are the reflectivity and the transmissivity as functions of frequency and angle of the incident electromagnetic wave. The input of the component is a parameterized analytic-function representation of the electric permittivity as a function of frequency, which is provided by another component model of the framework. The permittivity function is constructed by fitting response spectra calculated using density functional theory (DFT) and parameter adjustment according to any additional information that may be available, e.g., experimentally measured spectra or theory-based assumptions concerning spectral features. A prototype simulation is described that considers response characteristics for THz excitation of the high explosive β-HMX. This prototype simulation includes a description of a procedure for calculating response spectra using DFT as input to the Smatrix model. For this purpose, the DFT software NRLMOL was adopted. © 2011 Society for Applied Spectroscopy

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.

The building loads analysis system thermodynamics (BLAST) program, Version 2. 0: input booklet. Final report

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

Sowell, E.

1979-06-01

The Building Loads Analysis and System Thermodynamics (BLAST) program is a comprehensive set of subprograms for predicting energy consumption in buildings. There are three major subprograms: (1) the space load predicting subprogram, which computes hourly space loads in a building or zone based on user input and hourly weather data; (2) the air distribution system simulation subprogram, which uses the computed space load and user inputs describing the building air-handling system to calculate hot water or steam, chilled water, and electric energy demands; and (3) the central plant simulation program, which simulates boilers, chillers, onsite power generating equipment and solarmore » energy systems and computes monthly and annual fuel and electrical power consumption and plant life cycle cost.« less

Development of emergency department load relief area--gauging benefits in empirical terms.

PubMed

Rasheed, Farrukh; Lee, Young Hoon; Kim, Seung Ho; Park, In Cheol

2012-12-01

The primary goal of this investigation was to develop a simulation model to evaluate the various internal and external factors affecting patient flow and crowding in the emergency department (ED). In addition, a few recommendations are proposed to reconfigure the patient flow to improve ED capacity while maintaining service quality. In this research, we present a simulation study conducted in the ED at the "S Hospital" located in Seoul. Based on patient flow data and process analysis, a simulation model of patient throughput in the ED has been developed. We evaluated simulations of diverting the specific patient load in the light of our proposed recommendations to a separately managed area named as the ED load relief area (ED-LRA) and analyzing potential effects on overall length of stay (LOS) and waiting time (WT). What-if analyses have been proposed to identify key issues and investigate the improvements as per our proposed recommendations. The simulation results suggest that specific patient load diversion is needed to ensure desired outcomes. With the diversion of specific patient load to ED-LRA, there is a reduction of 40.60% in mean LOS and 42.5% in WT with improved resource utilization. As a result, opening of an ED-LRA is justified. Real-world systems are often too intricate for analytical models and often too expensive to trial with directly. Simulation models allow the modeling of this intricacy and enable experimentation to make inferences about how the actual system might perform. Our simulation study modeled that diverting the specific patient load to ED-LRA produced an improvement in overall ED's LOS and WT.

Research Based on AMESim of Electro-hydraulic Servo Loading System

NASA Astrophysics Data System (ADS)

Li, Jinlong; Hu, Zhiyong

2017-09-01

Electro-hydraulic servo loading system is a subject studied by many scholars in the field of simulation and control at home and abroad. The electro-hydraulic servo loading system is a loading device simulation of stress objects by aerodynamic moment and other force in the process of movement, its function is all kinds of gas in the lab condition to analyze stress under dynamic load of objects. The purpose of this paper is the design of AMESim electro-hydraulic servo system, PID control technology is used to configure the parameters of the control system, complete the loading process under different conditions, the optimal design parameters, optimization of dynamic performance of the loading system.

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, G.; Bonito, L.; Lampasi, A.; Revellino, P.; Guerriero, L.; Sappa, G.; Guadagno, F. M.

2015-06-01

SiSeRHMap is a computerized methodology capable of drawing up prediction maps of seismic response. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code-architecture composed of five interdependent modules. A GIS (Geographic Information System) Cubic Model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A metamodeling process confers a hybrid nature to the methodology. In this process, the one-dimensional linear equivalent analysis produces acceleration response spectra of shear wave velocity-thickness profiles, defined as trainers, which are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated Evolutionary Algorithm (EA) and the Levenberg-Marquardt Algorithm (LMA) as the final optimizer. In the final step, the GCM Maps Executor module produces a serial map-set of a stratigraphic seismic response at different periods, grid-solving the calibrated Spectra model. In addition, the spectra topographic amplification is also computed by means of a numerical prediction model. This latter is built to match the results of the numerical simulations related to isolate reliefs using GIS topographic attributes. In this way, different sets of seismic response maps are developed, on which, also maps of seismic design response spectra are defined by means of an enveloping technique.

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).

Finite element analyses of continuous filament ties for masonry applications : final report for the Arquin Corporation.

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

Quinones, Armando, Sr.; Bibeau, Tiffany A.; Ho, Clifford Kuofei

2008-08-01

Finite-element analyses were performed to simulate the response of a hypothetical vertical masonry wall subject to different lateral loads with and without continuous horizontal filament ties laid between rows of concrete blocks. A static loading analysis and cost comparison were also performed to evaluate optimal materials and designs for the spacers affixed to the filaments. Results showed that polypropylene, ABS, and polyethylene (high density) were suitable materials for the spacers based on performance and cost, and the short T-spacer design was optimal based on its performance and functionality. Simulations of vertical walls subject to static loads representing 100 mph windsmore » (0.2 psi) and a seismic event (0.66 psi) showed that the simulated walls performed similarly and adequately when subject to these loads with and without the ties. Additional simulations and tests are required to assess the performance of actual walls with and without the ties under greater loads and more realistic conditions (e.g., cracks, non-linear response).« less

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.

An electromechanical based deformable model for soft tissue simulation.

PubMed

Zhong, Yongmin; Shirinzadeh, Bijan; Smith, Julian; Gu, Chengfan

2009-11-01

Soft tissue deformation is of great importance to surgery simulation. Although a significant amount of research efforts have been dedicated to simulating the behaviours of soft tissues, modelling of soft tissue deformation is still a challenging problem. This paper presents a new deformable model for simulation of soft tissue deformation from the electromechanical viewpoint of soft tissues. Soft tissue deformation is formulated as a reaction-diffusion process coupled with a mechanical load. The mechanical load applied to a soft tissue to cause a deformation is incorporated into the reaction-diffusion system, and consequently distributed among mass points of the soft tissue. Reaction-diffusion of mechanical load and non-rigid mechanics of motion are combined to govern the simulation dynamics of soft tissue deformation. An improved reaction-diffusion model is developed to describe the distribution of the mechanical load in soft tissues. A three-layer artificial cellular neural network is constructed to solve the reaction-diffusion model for real-time simulation of soft tissue deformation. A gradient based method is established to derive internal forces from the distribution of the mechanical load. Integration with a haptic device has also been achieved to simulate soft tissue deformation with haptic feedback. The proposed methodology does not only predict the typical behaviours of living tissues, but it also accepts both local and large-range deformations. It also accommodates isotropic, anisotropic and inhomogeneous deformations by simple modification of diffusion coefficients.

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.

Anharmonicity and confinement in zeolites: Structure, spectroscopy, and adsorption free energy of ethanol in H-ZSM-5

DOE PAGES

Alexopoulos, Konstantinos; Lee, Mal -Soon; Liu, Yue; ...

2016-03-21

Here, to account for thermal and entropic effects caused by the dynamics of the motion of the reaction intermediates, ethanol adsorption on the Brønsted acid site of the H-ZSM-5 catalyst has been studied at different temperatures and ethanol loadings using ab initio molecular dynamics (AIMD) simulations, infrared (IR) spectroscopy and calorimetric measurements. At low temperatures (T ≤ 400 K) and ethanol loading, a single ethanol molecule adsorbed in H-ZSM-5 forms a Zundel-like structure where the proton is equally shared between the oxygen of the zeolite and the oxygen of the alcohol. At higher ethanol loading, a second ethanol molecule helpsmore » to stabilize the protonated ethanol at all temperatures by acting as a solvating agent. The vibrational density of states (VDOS), as calculated from the AIMD simulations, are in excellent agreement with measured IR spectra for C 2H 5OH, C 2H 5OD and C 2D 5OH isotopomers and support the existence of both monomers and dimers. A quasi-harmonic approximation (QHA), applied to the VDOS obtained from the AIMD simulations, provides estimates of adsorption free energy within ~10 kJ/mol of the experimentally determined quantities, whereas the traditional approach, employing harmonic frequencies from a single ground state minimum, strongly overestimates the adsorption free energy by at least ~30 kJ/mol. This discrepancy is traced back to the inability of the harmonic approximation to represent the contributions to the vibrational motions of the ethanol molecule upon confinement in the zeolite. KA, MFR, GBM were supported by the Long Term Structural Methusalem Funding by the Flemish Government – grant number BOF09/01M00409. MSL, VAG, RR and JAL were supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. PNNL is a multiprogram national laboratory operated for DOE by Battelle. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL, the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and the Stevin Supercomputer Infrastructure at Ghent University.« less

Decoupling the Role of Particle Inertia and Gravity on Particle Dispersion

NASA Technical Reports Server (NTRS)

Squires, Kyle D.

2002-01-01

Particle dispersion and the influence that particle momentum exchange has on the properties of a turbulent carrier flow in micro-gravity environments challenge present understanding and predictive schemes. The objective of this effort has been to develop and assess high-fidelity simulation tools for predicting particle transport within micro-gravity environments suspended in turbulent flows. The computational technique is based on Direct Numerical Simulation (DNS) of the incompressible Navier-Stokes equations. The particular focus of the present work is on the class of dilute flows in which particle volume fractions and inter-particle collisions are negligible. Particle motion is assumed to be governed by drag with particle relaxation times ranging from the Kolmogorov scale to the Eulerian timescale of the turbulence and particle mass loadings up to one. The velocity field was made statistically stationary by forcing the low wavenumbers of the flow. The calculations were performed using 96(exp 3) collocation points and the Taylor-scale Reynolds number for the stationary flow was 62. The effect of particles on the turbulence was included in the Navier-Stokes equations using the point-force approximation in which 96(exp 3) particles were used in the calculations. DNS results show that particles increasingly dissipate fluid kinetic energy with increased loading, with the reduction in kinetic energy being relatively independent of the particle relaxation time. Viscous dissipation in the fluid decreases with increased loading and is larger for particles with smaller relaxation times. Fluid energy spectra show that there is a non-uniform distortion of the turbulence with a relative increase in small-scale energy. The non-uniform distortion significantly affects the transport of the dissipation rate, with the production and destruction of dissipation exhibiting completely different behaviors. The spectrum of the fluid-particle energy exchange rate shows that the fluid drags particles at low wavenumbers while the converse is true at high wavenumbers for small particles. A spectral analysis shows that the increase of the high wavenumber portion of the fluid energy spectrum can be attributed to transfer of the fluid-particle covariance by the fluid turbulence. This in turn explains the relative increase of small-scale energy caused by small particles observed in the present simulations as well as those of others.

Effects of forming history on crash simulation of a vehicle

NASA Astrophysics Data System (ADS)

Gökler, M. İ.; Doğan, U. Ç.; Darendeliler, H.

2016-08-01

The effects of forming on the crash simulation of a vehicle have been investigated by considering the load paths produced by sheet metal forming process. The frontal crash analysis has been performed by the finite element method, firstly without considering the forming history, to find out the load paths that absorb the highest energy. The sheet metal forming simulations have been realized for each structural component of the load paths and the frontal crash analysis has been repeated by including forming history. The results of the simulations with and without forming effects have been compared with the physical crash test results available in literature.

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

Simulation of streamflow and estimation of streamflow constituent loads in the San Antonio River watershed, Bexar County, Texas, 1997-2001

USGS Publications Warehouse

Ockerman, Darwin J.; McNamara, Kenna C.

2003-01-01

The U.S. Geological Survey developed watershed models (Hydrological Simulation Program—FORTRAN) to simulate streamflow and estimate streamflow constituent loads from five basins that compose the San Antonio River watershed in Bexar County, Texas. Rainfall and streamflow data collected during 1997–2001 were used to calibrate and test the model. The model was configured so that runoff from various land uses and discharges from other sources (such as wastewater recycling facilities) could be accounted for to indicate sources of streamflow. Simulated streamflow volumes were used with land-use-specific, water-quality data to compute streamflow loads of selected constituents from the various streamflow sources.Model simulations for 1997–2001 indicate that inflow from the upper Medina River (originating outside Bexar County) represents about 22 percent of total streamflow. Recycled wastewater discharges account for about 20 percent and base flow (ground-water inflow to streams) about 18 percent. Storm runoff from various land uses represents about 33 percent. Estimates of sources of streamflow constituent loads indicate recycled wastewater as the largest source of dissolved solids and nitrate plus nitrite nitrogen (about 38 and 66 percent, respectively, of the total loads) during 1997–2001. Stormwater runoff from urban land produced about 49 percent of the 1997–2001 total suspended solids load. Stormwater runoff from residential and commercial land (about 23 percent of the land area) produced about 70 percent of the total lead streamflow load during 1997–2001.

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.

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

Karr, Dale G.; Yu, Bingbin; Sirnivas, Senu

To create long-term solutions for offshore wind turbines in a variety of environmental conditions, CAE tools are needed to model the design-driving loads that interact with an offshore wind turbine system during operation. This report describes our efforts in augmenting existing CAE tools used for offshore wind turbine analysis with a new module that can provide simulation capabilities for ice loading on the system. This augmentation was accomplished by creating an ice-loading module coupled to FAST8, the CAE tool maintained by the NREL for simulating land-based and offshore wind turbine dynamics. The new module includes both static and dynamic icemore » loading that can be applied during a dynamic simulation of the response of an offshore wind turbine. The ice forces can be prescribed, or influenced by the structure’s compliant response, or by the dynamics of both the structure and the ice floe. The new module covers ice failure modes of spalling, buckling, crushing, splitting, and bending. The supporting structure of wind turbines can be modeled as a vertical or sloping form at the waterline. The Inward Battered Guide Structure (IBGS) foundation designed by Keystone Engineering for the Great Lakes was used to study the ice models coupled to FAST8. The IBGS foundation ice loading simulations in FAST8 were compared to the baseline simulation case without ice loading. The ice conditions reflecting those from Lake Huron at Port Huron and Lake Michigan at North Manitou were studied under near rated wind speed of 12 m/s for the NREL 5-MW reference turbine. Simulations were performed on ice loading models 1 through 4 and ice model 6 with their respective sub-models. The purpose of ice model 5 is to investigate ice loading on sloping structures such as ice-cones on a monopile and is not suitable for multi-membered jacketed structures like the IBGS foundation. The key response parameters from the simulations, shear forces and moments from the tower base and IBGS foundation base, were compared. Ice models 1 and 6 do not significantly affect the tower fore-aft shear and moment. However, ice model 2 (dynamic analyses), model 3 (random ice loading), and model 4 (multiple ice failure zone loading) show increased effect on the tower fore-aft shear and moment with significant effect from ice model 3.1. In general ice loading creates large reaction forces and moments at the base of the IBGS foundation; the largest occurred in model 1.1 (steady creep ice indentation loading) followed by model 3.1 (random creep ice indentation loading). In general the power production from the ice loading cases had little deviation from the baseline case without ice loading. For ultimate limit state (ULS), ice model 1.1 ice and 3.1 appear to be the ice most critical models to consider at an early stage of design. Ice model 4 is an important tool for assessing structural fatigue.« less

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.

Optimised in vitro applicable loads for the simulation of lateral bending in the lumbar spine.

PubMed

Dreischarf, Marcel; Rohlmann, Antonius; Bergmann, Georg; Zander, Thomas

2012-07-01

In in vitro studies of the lumbar spine simplified loading modes (compressive follower force, pure moment) are usually employed to simulate the standard load cases flexion-extension, axial rotation and lateral bending of the upper body. However, the magnitudes of these loads vary widely in the literature. Thus the results of current studies may lead to unrealistic values and are hardly comparable. It is still unknown which load magnitudes lead to a realistic simulation of maximum lateral bending. A validated finite element model of the lumbar spine was used in an optimisation study to determine which magnitudes of the compressive follower force and bending moment deliver results that fit best with averaged in vivo data. The best agreement with averaged in vivo measured data was found for a compressive follower force of 700 N and a lateral bending moment of 7.8 Nm. These results show that loading modes that differ strongly from the optimised one may not realistically simulate maximum lateral bending. The simplified but in vitro applicable loading cannot perfectly mimic the in vivo situation. However, the optimised magnitudes are those which agree best with averaged in vivo measured data. Its consequent application would lead to a better comparability of different investigations. Copyright © 2012 IPEM. Published by Elsevier Ltd. All rights reserved.

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.

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 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.

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.

Comparison of Deterministic and Probabilistic Radial Distribution Systems Load Flow

NASA Astrophysics Data System (ADS)

Gupta, Atma Ram; Kumar, Ashwani

2017-12-01

Distribution system network today is facing the challenge of meeting increased load demands from the industrial, commercial and residential sectors. The pattern of load is highly dependent on consumer behavior and temporal factors such as season of the year, day of the week or time of the day. For deterministic radial distribution load flow studies load is taken as constant. But, load varies continually with a high degree of uncertainty. So, there is a need to model probable realistic load. Monte-Carlo Simulation is used to model the probable realistic load by generating random values of active and reactive power load from the mean and standard deviation of the load and for solving a Deterministic Radial Load Flow with these values. The probabilistic solution is reconstructed from deterministic data obtained for each simulation. The main contribution of the work is: Finding impact of probable realistic ZIP load modeling on balanced radial distribution load flow. Finding impact of probable realistic ZIP load modeling on unbalanced radial distribution load flow. Compare the voltage profile and losses with probable realistic ZIP load modeling for balanced and unbalanced radial distribution load flow.

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.

Controlled release of antibiotics encapsulated in the electrospinning polylactide nanofibrous scaffold and their antibacterial and biocompatible properties

NASA Astrophysics Data System (ADS)

Wang, Shu-Dong; Zhang, Sheng-Zhong; Liu, Hua; Zhang, You-Zhu

2014-04-01

In this research, the drug loaded polylactide nanofibers are fabricated by electrospinning. Morphology, microstructure and mechanical properties are characterized. Properties and mechanism of the controlled release of the nanofibers are investigated. The results show that the drug loaded polylactide nanofibers do not show dispersed phase, and there is a good compatibility between polylactide and drugs. FTIR spectra show that drugs are encapsulated inside the polylactide nanofibers, and drugs do not break the structure of polylcatide. Flexibility of drug loaded polylactide scaffolds is higher than that of the pure polylactide nanofibers. Release rate of the drug loaded nanofibers is significantly slower than that of the drug powder. Release rate increases with the increase of the drugs’ concentration. The research mechanism suggests a typical diffusion-controlled release of the three loaded drugs. Antibacterial and cell culture show that drug loaded nanofibers possess effective antibacterial activity and biocompatible properties.

Simulation of fatigue fracture of TiNi shape memory alloy samples at cyclic loading in pseudoelastic state

NASA Astrophysics Data System (ADS)

Belyaev, Fedor S.; Volkov, Aleksandr E.; Evard, Margarita E.; Khvorov, Aleksandr A.

2018-05-01

Microstructural simulation of mechanical behavior of shape memory alloy samples at cyclic loading in the pseudoelastic state has been carried out. Evolution of the oriented and scattered deformation defects leading to damage accumulation and resulting in the fatigue fracture has been taken into account. Simulations were performed for the regime of loading imitating that for endovascular stents: preliminary straining, unloading, deformation up to some mean level of the strain and subsequent mechanical cycling at specified strain amplitude. Dependence of the fatigue life on the loading parameters (pre-strain, mean and amplitude values of strain) has been obtained. The results show a good agreement with available experimental data.

Simulating Vibrations in a Complex Loaded Structure

NASA Technical Reports Server (NTRS)

Cao, Tim T.

2005-01-01

The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

Response in the water quality of the Salton Sea, California, to changes in phosphorus loading: An empirical modeling approach

USGS Publications Warehouse

Robertson, Dale M.; Schladow, S.G.

2008-01-01

Salton Sea, California, like many other lakes, has become eutrophic because of excessive nutrient loading, primarily phosphorus (P). A Total Maximum Daily Load (TMDL) is being prepared for P to reduce the input of P to the Sea. In order to better understand how P-load reductions should affect the average annual water quality of this terminal saline lake, three different eutrophication programs (BATHTUB, WiLMS, and the Seepage Lake Model) were applied. After verifying that specific empirical models within these programs were applicable to this saline lake, each model was calibrated using water-quality and nutrient-loading data for 1999 and then used to simulate the effects of specific P-load reductions. Model simulations indicate that a 50% decrease in external P loading would decrease near-surface total phosphorus concentrations (TP) by 25-50%. Application of other empirical models demonstrated that this decrease in loading should decrease near-surface chlorophyll a concentrations (Chl a) by 17-63% and increase Secchi depths (SD) by 38-97%. The wide range in estimated responses in Chl a and SD were primarily caused by uncertainty in how non-algal turbidity would respond to P-load reductions. If only the models most applicable to the Salton Sea are considered, a 70-90% P-load reduction is required for the Sea to be classified as moderately eutrophic (trophic state index of 55). These models simulate steady-state conditions in the Sea; therefore, it is difficult to ascertain how long it would take for the simulated changes to occur after load reductions. ?? 2008 Springer Science+Business Media B.V.

Development and validation of a piloted simulation of a helicopter and external sling load

NASA Technical Reports Server (NTRS)

Shaughnessy, J. D.; Deaux, T. N.; Yenni, K. R.

1979-01-01

A generalized, real time, piloted, visual simulation of a single rotor helicopter, suspension system, and external load is described and validated for the full flight envelope of the U.S. Army CH-54 helicopter and cargo container as an example. The mathematical model described uses modified nonlinear classical rotor theory for both the main rotor and tail rotor, nonlinear fuselage aerodynamics, an elastic suspension system, nonlinear load aerodynamics, and a loadground contact model. The implementation of the mathematical model on a large digital computing system is described, and validation of the simulation is discussed. The mathematical model is validated by comparing measured flight data with simulated data, by comparing linearized system matrices, eigenvalues, and eigenvectors with manufacturers' data, and by the subjective comparison of handling characteristics by experienced pilots. A visual landing display system for use in simulation which generates the pilot's forward looking real world display was examined and a special head up, down looking load/landing zone display is described.

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.

The Most Cut-Resistant Neck Guard for Preventing Lacerations to the Neck

PubMed Central

Loyd, Andre M.; Berglund, Lawrence; Twardowski, Casey P.; Stuart, Michael B.; Smith, Aynsley M.; Gaz, Daniel V.; Krause, David A.; An, Kai-Nan; Stuart, Michael J.

2017-01-01

Objective To evaluate the effectiveness of a variety of neck guard brands when contacted by a sharpened hockey skate blade. Design Analytic experimental. Setting Laboratory. Participants Neck surrogate. Interventions Forty-six samples of 14 different types of neck guards were tested on a custom-made laceration machine using a neck surrogate. Closed-cell polyethylene foam was placed between the neck surrogate and the protective device. Main Outcome Measures The effectiveness of the neck guard was evaluated by observation of the foam after the simulated slicing action of the skate blade. Two sets of tests were performed on each device sample including low and high force. For low-force tests, initial compression loads of 100, 200, and 300 N were applied between the neck surrogate for each of 2 orientations of the blade at 45 and 90 degrees. For high-force tests, representing a more severe simulation, the applied load was increased to 600 N and a blade angle fixed at 45 degrees. All tests were performed at a blade speed of 5 m/s. Results Only 1 product, the Bauer N7 Nectech, failed during the 300-N compression tests. All of the neck guards failed during 600-N test condition except for the Skate Armor device and 1 of the 3 Reebok 11K devices. Conclusions A skate blade angle of 45 degrees increased the likelihood of a neck laceration compared with a skate blade angle of 90 degrees due to decreased contact area. Damage to the neck guard is not an indicator of the cut resistance of a neck guard. Neck protectors with Spectra fibers were the most cut resistant. Clinical Relevance The study provides data for the selection of neck guards and neck guard materials that can reduce lacerations to the neck. PMID:24949830

Effect of side-chain structure of rigid polyimide dispersant on mechanical properties of single-walled carbon nanotube/cyanate ester composite.

PubMed

Yuan, Wei; Li, Weifeng; Mu, Yuguang; Chan-Park, Mary B

2011-05-01

Three kinds of polymer, polyimide without side-chain (PI), polyimide-graft-glyceryl 4-nonylphenyl ether (PI-GNE), and polyimide-graft-bisphenol A diglyceryl acrylate (PI-BDA), have been synthesized and used to disperse single-walled carbon nanotubes (SWNTs) and to improve the interfacial bonding between SWNTs and cyanate ester (CE) matrix. Visual observation, UV-vis-near-IR (UV-vis-NIR) spectra, and atomic force microscopy (AFM) images show that both PI-GNE and PI-BDA are highly effective at dispersing and debundling SWNTs in DMF, whereas PI is less effective. Interaction between SWNTs and PI, PI-GNE or PI-BDA was confirmed by computer simulation and Raman spectra. A series of CE-based composite films reinforced with different loadings of SWNTs, SWNTs/PI, SWNTs/PI-GNE and SWNTs/PI-BDA were prepared by solution casting. It was found that, because of the unique side-chain structure of PI-BDA, SWNTs/PI-BDA disperse better in CE matrix than do SWNTs/PI-GNE, SWNTs/PI, and SWNTs. As a result, SWNTs/PI-BDA/CE composites have the greatest improvement in mechanical properties of the materials tested. These results imply that the choice of side-chain on a dispersant is very important to the dispersion of SWNTs in matrix and the filler/matrix interfacial adhesion, which are two key requirements for achieving effective reinforcement.

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.

Hydrologic and Water-Quality Characterization and Modeling of the Onondaga Lake Basin, Onondaga County, New York

USGS Publications Warehouse

Coon, William F.; Reddy, James E.

2008-01-01

Onondaga Lake in Onondaga County, New York, has been identified as one of the Nation?s most contaminated lakes as a result of industrial and sanitary-sewer discharges and stormwater nonpoint sources, and has received priority cleanup status under the national Water Resources Development Act of 1990. A basin-scale precipitation-runoff model of the Onondaga Lake basin was identified as a desirable water-resources management tool to better understand the processes responsible for the generation of loads of sediment and nutrients that are transported to Onondaga Lake. During 2003?07, the U.S. Geological Survey (USGS) developed a model based on the computer program, Hydrological Simulation Program?FORTRAN (HSPF), which simulated overland flow to, and streamflow in, the major tributaries of Onondaga Lake, and loads of sediment, phosphorus, and nitrogen transported to the lake. The simulation period extends from October 1997 through September 2003. The Onondaga Lake basin was divided into 107 subbasins and within these subbasins, the land area was apportioned among 19 pervious and impervious land types on the basis of land use and land cover, hydrologic soil group (HSG), and aspect. Precipitation data were available from three sources as input to the model. The model simulated streamflow, water temperature, concentrations of dissolved oxygen, and concentrations and loads of sediment, orthophosphate, total phosphorus, nitrate, ammonia, and organic nitrogen in the four major tributaries to Onondaga Lake?Onondaga Creek, Harbor Brook, Ley Creek, and Ninemile Creek. Simulated flows were calibrated to data from nine USGS streamflow-monitoring sites; simulated nutrient concentrations and loads were calibrated to data collected at six of the nine streamflow-monitoring sites. Water-quality samples were collected, processed, and analyzed by personnel from the Onondaga County Department of Water Environment Protection. Several time series of flow, and sediment and nutrient loads were generated for known sources of these constituents, including the Tully Valley mudboils (flow and sediment), Otisco Lake (flow and nutrients), the Marcellus wastewater-treatment plant (flow and nutrients), and springs from carbonate bedrock (flow). Runoff from the impervious sewered areas of the City of Syracuse was adjusted for the quantity that was treatable at the county wastewater-treatment plant; the excess flows were routed to nearby streams through combined-sanitary-and-storm-sewer overflows. The mitigative effects that the Onondaga Reservoir and Otisco Lake were presumed to have on loads of sediment and particulate constituents were simulated by adjustment of parameter values that controlled sediment settling rates, deposition, and scour in the reservoir and lake. Graphical representations of observed and simulated data, and relevant statistics, were compared to assess model performance. Simulated daily and monthly streamflows were rated ?very good? (within 10 percent of observed flows) at all calibration sites, except Onondaga Creek at Cardiff, which was rated ?fair? (10?15 percent difference). Simulations of monthly average water temperatures were rated ?very good? (within 7 percent of observed temperatures) at all sites. No observed data were available by which to directly assess the model?s simulation of suspended sediment loads. Available measured total suspended solids data provided an indirect means of comparison but, not surprisingly, yielded only ?fair? to ?poor? ratings (greater than 30 percent difference) for simulated monthly sediment loads at half the water-quality calibration sites. Simulations of monthly orthophosphate loads ranged from ?very good? (within 15 percent of measured loads) at three sites to ?poor? (greater than 35 percent difference) at one site; simulations of ammonia nitrogen loads ranged from ?very good? at one site to ?fair? (25?35 percent difference) at two sites. Simulations of monthly total phosphorus, nitrate, and or

Measuring Cognitive Load during Simulation-Based Psychomotor Skills Training: Sensitivity of Secondary-Task Performance and Subjective Ratings

ERIC Educational Resources Information Center

Haji, Faizal A.; Khan, Rabia; Regehr, Glenn; Drake, James; de Ribaupierre, Sandrine; Dubrowski, Adam

2015-01-01

As interest in applying cognitive load theory (CLT) to the study and design of pedagogic and technological approaches in healthcare simulation grows, suitable measures of cognitive load (CL) are needed. Here, we report a two-phased study investigating the sensitivity of subjective ratings of mental effort (SRME) and secondary-task performance…

Laboratory simulation of the effects of overburden stress on the specific storage of shallow artesian aquifers

USGS Publications Warehouse

Sepúlveda, Nicasio; Zack, A.L.; Krishna, J.H.; Quinones-Aponte, Vicente; Gomez-Gomez, Fernando; Morris, G.L.

1990-01-01

A laboratory experiment to measure the specific storage of an aquifer material was conducted. A known dead load, simulating an overburden load, was applied to a sample of completely saturated aquifer material contained inside a cylinder. After the dead load was applied, water was withdrawn from the sample, causing the hydrostatic pressure to decrease and the effective stress to increase. The resulting compression of the sample and the amount of water withdrawn were measured after equilibrium was reached. The procedure was repeated by increasing the dead load and the hydrostatic pressure followed by withdrawing water to determine new values of effective stress and compaction. The simulated dead loads are typical of those experienced by shallow artesian aquifers. The void ratio and the effective stress of the aquifer sample, as simulated by different dead loads, determine the pore volume compressibility which, in turn, determines the values of specific storage. An analytical algorithm was used to independently determine the stress dependent profile of specific storage. These values are found to be in close agreement with laboratory results. Implications for shallow artesian aquifers, with relatively small overburden stress, are also addressed.

Adaptive Beam Loading Compensation in Room Temperature Bunching Cavities

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

Edelen, J. P.; Chase, B. E.; Cullerton, E.

In this paper we present the design, simulation, and proof of principle results of an optimization based adaptive feedforward algorithm for beam-loading compensation in a high impedance room temperature cavity. We begin with an overview of prior developments in beam loading compensation. Then we discuss different techniques for adaptive beam loading compensation and why the use of Newton?s Method is of interest for this application. This is followed by simulation and initial experimental results of this method.

Extracting a representative loading spectrum from recorded flight data

NASA Technical Reports Server (NTRS)

Denyer, Anthony G.

1994-01-01

One of the more important ingredients when computing the life of a structure is the loading environment. This paper describes the development of an aircraft loading spectrum that closely matches the service experience, thus allowing a more accurate assessment of the structural life. The paper outlines the flight loads data collection system, the procedures developed to compile and interpret the service records and the techniques used to define a spectrum suitable for structural life analysis. The areas where the procedures were tailored to suit the special situation of the USAF B-1B bomber are also discussed. the results of the methodology verification, achieved by comparing the generated spectra with the results of strain gage monitoring during service operations, are also presented.

Efficient critical design load case identification for floating offshore wind turbines with a reduced nonlinear model

NASA Astrophysics Data System (ADS)

Matha, Denis; Sandner, Frank; Schlipf, David

2014-12-01

Design verification of wind turbines is performed by simulation of design load cases (DLC) defined in the IEC 61400-1 and -3 standards or equivalent guidelines. Due to the resulting large number of necessary load simulations, here a method is presented to reduce the computational effort for DLC simulations significantly by introducing a reduced nonlinear model and simplified hydro- and aerodynamics. The advantage of the formulation is that the nonlinear ODE system only contains basic mathematic operations and no iterations or internal loops which makes it very computationally efficient. Global turbine extreme and fatigue loads such as rotor thrust, tower base bending moment and mooring line tension, as well as platform motions are outputs of the model. They can be used to identify critical and less critical load situations to be then analysed with a higher fidelity tool and so speed up the design process. Results from these reduced model DLC simulations are presented and compared to higher fidelity models. Results in frequency and time domain as well as extreme and fatigue load predictions demonstrate that good agreement between the reduced and advanced model is achieved, allowing to efficiently exclude less critical DLC simulations, and to identify the most critical subset of cases for a given design. Additionally, the model is applicable for brute force optimization of floater control system parameters.

Experimental strength of restorations with fibre posts at different stages, with and without using a simulated ligament.

PubMed

Pérez-González, A; González-Lluch, C; Sancho-Bru, J L; Rodríguez-Cervantes, P J; Barjau-Escribano, A; Forner-Navarro, L

2012-03-01

The aim of this study was to analyse the strength and failure mode of teeth restored with fibre posts under retention and flexural-compressive loads at different stages of the restoration and to analyse whether including a simulated ligament in the experimental setup has any effect on the strength or the failure mode. Thirty human maxillary central incisors were distributed in three different groups to be restored with simulation of different restoration stages (1: only post, 2: post and core, 3: post-core and crown), using Rebilda fibre posts. The specimens were inserted in resin blocks and loaded by means of a universal testing machine until failure under tension (stage 1) and 50º flexion (stages 2-3). Half the specimens in each group were restored using a simulated ligament between root dentine and resin block and the other half did not use this element. Failure in stage 1 always occurred at the post-dentine interface, with a mean failure load of 191·2 N. Failure in stage 2 was located mainly in the core or coronal dentine (mean failure load of 505·9 N). Failure in stage 3 was observed in the coronal dentine (mean failure load 397·4 N). Failure loads registered were greater than expected masticatory loads. Fracture modes were mostly reparable, thus indicating that this post is clinically valid at the different stages of restoration studied. The inclusion of the simulated ligament in the experimental system did not show a statistically significant effect on the failure load or the failure mode. © 2011 Blackwell Publishing Ltd.

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.

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.

Studies on silicon NMR characterization and kinetic modeling of the structural evolution of siloxane-based materials and their applications in drug delivery and adsorption

NASA Astrophysics Data System (ADS)

Ambati, Jyothirmai

This dissertation presents studies of the synthetic processes and applications of siloxane-based materials. Kinetic investigations of bridged organoalkoxysilanes that are precursors to organic-inorganic hybrid polysilsesquioxanes are a primary focus. Quick gelation despite extensive cyclization is found during the polymerization of bridged silane precursors except for silanes with certain short bridges. This work is an attempt to characterize and understand some of the distinct features of bridged silanes using experimental characterization, kinetic modeling and simulation. In addition to this, the dissertation shows how the properties of siloxane-materials can be engineered for drug delivery and adsorption. The phase behavior of polymerizing mixtures is first investigated to identify the solutions that favor kinetic characterization. Microphase separation is found to cause gradual loss of NMR signal for certain initial compositions. Distortionless Enhancement by Polarization Transfer 29Si NMR is employed to identify the products of polymerization of some short-bridged silanes under no signal loss conditions. This technique requires knowing indirect 29Si-1H scalar coupling constants which sometimes cannot be measured due to second-order effects. However, the B3LYP density functional method with 6-31G basis set is found to predict accurate 29Si- 1H coupling constants of organoalkoxysilanes and siloxanes. The scalar coupling constants thus estimated are employed to resolve non-trivial coupled NMR spectra and quantitative kinetic modeling is performed using the DEPT Si NMR transients. In order to investigate the role of the organic bridging group, the structural evolution of bridged and non-bridged silanes are compared using Monte Carlo simulations. Kinetic and simulation models suggest that cyclization plays a key role right from the onset of polymerization for bridged silanes even more than in non-bridged silanes. The simulations indicate that the carbosiloxane rings formed from short-bridged precursors slow down but do not prevent gelation. The tuning of siloxane-based materials for adsorption technologies are also discussed here. In the first example, antioxidant enzyme loading is investigated as a means to reduce oxidative stress generated by silica nanoparticle drug carriers. Materials are engineered for promising enzyme loading and protection from proteolysis. Second, the potential of copper sulfate impregnation to enhance adsorption of ammonia by silica is explored by molecular simulation. KEYWORDS: Sol-gel Polymerization, Kinetic Investigation, Si NMR, Bridged Silanes, DFT Calculations.

Unsteady hydraulic simulation of the cavitating part load vortex rope in Francis turbines

NASA Astrophysics Data System (ADS)

Brammer, J.; Segoufin, C.; Duparchy, F.; Lowys, P. Y.; Favrel, A.; Avellan, F.

2017-04-01

For Francis turbines at part load operation a helical vortex rope is formed due to the swirling nature of the flow exiting the runner. This vortex creates pressure fluctuations which can lead to power swings, and the unsteady loading can lead to fatigue damage of the runner. In the case that the vortex rope cavitates there is the additional risk that hydro-acoustic resonance can occur. It is therefore important to be able to accurately simulate this phenomenon to address these issues. In this paper an unsteady, multi-phase CFD model was used to simulate two part-load operating points, for two different cavitation conditions. The simulation results were validated with test-rig data, and showed very good agreement. These results also served as an input for FEA calculations and fatigue analysis, which are presented in a separate study.

A tool for simulating parallel branch-and-bound methods

NASA Astrophysics Data System (ADS)

Golubeva, Yana; Orlov, Yury; Posypkin, Mikhail

2016-01-01

The Branch-and-Bound method is known as one of the most powerful but very resource consuming global optimization methods. Parallel and distributed computing can efficiently cope with this issue. The major difficulty in parallel B&B method is the need for dynamic load redistribution. Therefore design and study of load balancing algorithms is a separate and very important research topic. This paper presents a tool for simulating parallel Branchand-Bound method. The simulator allows one to run load balancing algorithms with various numbers of processors, sizes of the search tree, the characteristics of the supercomputer's interconnect thereby fostering deep study of load distribution strategies. The process of resolution of the optimization problem by B&B method is replaced by a stochastic branching process. Data exchanges are modeled using the concept of logical time. The user friendly graphical interface to the simulator provides efficient visualization and convenient performance analysis.

Numerical Simulation and Experimental Verification of Hollow and Foam-Filled Flax-Fabric-Reinforced Epoxy Tubular Energy Absorbers Subjected to Crashing

NASA Astrophysics Data System (ADS)

Sliseris, J.; Yan, L.; Kasal, B.

2017-09-01

Numerical methods for simulating hollow and foam-filled flax-fabric-reinforced epoxy tubular energy absorbers subjected to lateral crashing are presented. The crashing characteristics, such as the progressive failure, load-displacement response, absorbed energy, peak load, and failure modes, of the tubes were simulated and calculated numerically. A 3D nonlinear finite-element model that allows for the plasticity of materials using an isotropic hardening model with strain rate dependence and failure is proposed. An explicit finite-element solver is used to address the lateral crashing of the tubes considering large displacements and strains, plasticity, and damage. The experimental nonlinear crashing load vs. displacement data are successfully described by using the finite-element model proposed. The simulated peak loads and absorbed energy of the tubes are also in good agreement with experimental results.

Joint Seasonal ARMA Approach for Modeling of Load Forecast Errors in Planning Studies

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

Hafen, Ryan P.; Samaan, Nader A.; Makarov, Yuri V.

2014-04-14

To make informed and robust decisions in the probabilistic power system operation and planning process, it is critical to conduct multiple simulations of the generated combinations of wind and load parameters and their forecast errors to handle the variability and uncertainty of these time series. In order for the simulation results to be trustworthy, the simulated series must preserve the salient statistical characteristics of the real series. In this paper, we analyze day-ahead load forecast error data from multiple balancing authority locations and characterize statistical properties such as mean, standard deviation, autocorrelation, correlation between series, time-of-day bias, and time-of-day autocorrelation.more » We then construct and validate a seasonal autoregressive moving average (ARMA) model to model these characteristics, and use the model to jointly simulate day-ahead load forecast error series for all BAs.« less

Combined bending and thermal fatigue of high-temperature metal-matrix composites - Computational simulation

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.; Chamis, Christos C.

1992-01-01

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

Primary radiation damage of an FeCr alloy under pressure: Atomistic simulation

NASA Astrophysics Data System (ADS)

Tikhonchev, M. Yu.; Svetukhin, V. V.

2017-05-01

The primary radiation damage of a binary FeCr alloy deformed by applied mechanical loading is studied by an atomistic molecular dynamics simulation. Loading is simulated by specifying an applied pressure of 0.25, 1.0, and 2.5 GPa of both signs. Hydrostatic and uniaxial loading is considered along the [001], [111], [112], and [210] directions. The influence of loading on the energy of point defect formation and the threshold atomic displacement energy in single-component bcc iron is investigated. The 10-keV atomic displacement cascades in a "random" binary Fe-9 at % Cr alloy are simulated at an initial temperature of 300 K. The number of the point defects generated in a cascade is estimated, and the clustering of point defects and the spatial orientation of interstitial configurations are analyzed. Our results agree with the results of other researchers and supplement them.

Combined thermal and bending fatigue of high-temperature metal-matrix composites: Computational simulation

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.

1991-01-01

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

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

A computer program for simulating salinity loads in streams

USGS Publications Warehouse

Glover, Kent C.

1978-01-01

A FORTRAN IV program that simulates salinity loads in streams is described. Daily values of stream-discharge in cubic feet per second, or stream-discharge and specific conductance in micromhos, are used to estimate daily loads in tons by one of five available methods. The loads are then summarized by computing either total and mean monthly loads or various statistics for each calendar day. Results are output in tabular and, if requested, punch card format. Under selection of appropriate methods for estimating and summarizing daily loads is provided through the coding of program control cards. The program is designed to interface directly with data retrieved from the U.S. Geological Survey WATSTORE Daily Values File. (Woodard-USGS)

Buckling and Post-Buckling Behaviors of a Variable Stiffness Composite Laminated Wing Box Structure

NASA Astrophysics Data System (ADS)

Wang, Peiyan; Huang, Xinting; Wang, Zhongnan; Geng, Xiaoliang; Wang, Yuansheng

2018-04-01

The buckling and post-buckling behaviors of variable stiffness composite laminates (VSCL) with curvilinear fibers were investigated and compared with constant stiffness composite laminates (CSCL) with straight fibers. A VSCL box structure was evaluated under a pure bending moment. The results of the comparative test showed that the critical buckling load of the VSCL box was approximately 3% higher than that of the CSCL box. However, the post-buckling load-bearing capacity was similar due to the layup angle and the immature status of the material processing technology. The properties of the VSCL and CSCL boxes under a pure bending moment were simulated using the Hashin criterion and cohesive interface elements. The simulation results are consistent with the experimental results in stiffness, critical buckling load and failure modes but not in post-buckling load capacity. The results of the experiment, the simulation and laminated plate theory show that VSCL greatly improves the critical buckling load but has little influence on the post-buckling load-bearing capacity.

In vitro method for assessing the biomechanics of the patellofemoral joint following total knee arthroplasty.

PubMed

Coles, L G; Gheduzzi, S; Miles, A W

2014-12-01

The patellofemoral joint is a common site of pain and failure following total knee arthroplasty. A contributory factor may be adverse patellofemoral biomechanics. Cadaveric investigations are commonly used to assess the biomechanics of the joint, but are associated with high inter-specimen variability and often cannot be carried out at physiological levels of loading. This study aimed to evaluate the suitability of a novel knee simulator for investigating patellofemoral joint biomechanics. This simulator specifically facilitated the extended assessment of patellofemoral joint biomechanics under physiological levels of loading. The simulator allowed the knee to move in 6 degrees of freedom under quadriceps actuation and included a simulation of the action of the hamstrings. Prostheses were implanted on synthetic bones and key soft tissues were modelled with a synthetic analogue. In order to evaluate the physiological relevance and repeatability of the simulator, measurements were made of the quadriceps force and the force, contact area and pressure within the patellofemoral joint using load cells, pressure-sensitive film, and a flexible pressure sensor. The results were in agreement with those previously reported in the literature, confirming that the simulator is able to provide a realistic physiological loading situation. Under physiological loading, average standard deviations of force and area measurements were substantially lower and comparable to those reported in previous cadaveric studies, respectively. The simulator replicates the physiological environment and has been demonstrated to allow the initial investigation of factors affecting patellofemoral biomechanics following total knee arthroplasty. © IMechE 2014.

CFD simulation of a 2 bladed multi megawatt wind turbine with flexible rotor connection

NASA Astrophysics Data System (ADS)

Klein, L.; Luhmann, B.; Rösch, K.-N.; Lutz, T.; Cheng, P.-W.; Krämer, E.

2016-09-01

An innovative passive load reduction concept for a two bladed 3.4 MW wind turbine is investigated by a conjoint CFD and MBS - BEM methodology. The concept consists of a flexible hub mount which allows a tumbling motion of the rotor. First, the system is simulated with a MBS tool coupled to a BEM code. Then, the resulting motion of the rotor is extracted from the simulation and applied on the CFD simulation as prescribed motion. The aerodynamic results show a significant load reduction on the support structure. Hub pitching and yawing moment amplitudes are reduced by more than 50% in a vertically sheared inflow. Furthermore, the suitability of the MBS - BEM approach for the simulation of the load reduction system is shown.

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.

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.

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.

Computer simulation of the effects of shoe cushioning on internal and external loading during running impacts.

PubMed

Miller, Ross H; Hamill, Joseph

2009-08-01

Biomechanical aspects of running injuries are often inferred from external loading measurements. However, previous research has suggested that relationships between external loading and potential injury-inducing internal loads can be complex and nonintuitive. Further, the loading response to training interventions can vary widely between subjects. In this study, we use a subject-specific computer simulation approach to estimate internal and external loading of the distal tibia during the impact phase for two runners when running in shoes with different midsole cushioning parameters. The results suggest that: (1) changes in tibial loading induced by footwear are not reflected by changes in ground reaction force (GRF) magnitudes; (2) the GRF loading rate is a better surrogate measure of tibial loading and stress fracture risk than the GRF magnitude; and (3) averaging results across groups may potentially mask differential responses to training interventions between individuals.

Development of a Pressure Box to Evaluate Reusable-Launch-Vehicle Cryogenic-Tank Panels

NASA Technical Reports Server (NTRS)

Ambur, Damodar R.; Sikora, Joseph; Maguire, James F.; Winn, Peter M.

1996-01-01

A cryogenic pressure-box test machine has been designed and is being developed to test full-scale reusable-launch-vehicle cryogenic-tank panels. This machine is equipped with an internal pressurization system, a cryogenic cooling system, and a heating system to simulate the mechanical and thermal loading conditions that are representative of a reusable-launch-vehicle mission profile. The cryogenic cooling system uses liquid helium and liquid nitrogen to simulate liquid hydrogen and liquid oxygen tank internal temperatures. A quartz lamp heating system is used for heating the external surface of the test panels to simulate cryogenic-tank external surface temperatures during re-entry of the launch vehicle. The pressurization system uses gaseous helium and is designed to be controlled independently of the cooling system. The tensile loads in the axial direction of the test panel are simulated by means of hydraulic actuators and a load control system. The hoop loads in the test panel are reacted by load-calibrated turnbuckles attached to the skin and frame elements of the test panel. The load distribution in the skin and frames can be adjusted to correspond to the tank structure by using these turnbuckles. The seal between the test panel and the cryogenic pressure box is made from a reinforced Teflon material which can withstand pressures greater than 52 psig at cryogenic temperatures. Analytical results and tests on prototype test components indicate that most of the cryogenic-tank loading conditions that occur in flight can be simulated in the cryogenic pressure-box test machine.

Simulation Study on the Deflection Response of the 921A Steel thin plate under Explosive Impact Load

NASA Astrophysics Data System (ADS)

Zhang, Yu-Xiang; Chen, Fang; Han, Yan

2018-03-01

The Ship cabin would be subject to high-intensity shock wave load when it is attacked by anti-ship weapons, causing its side board damaged. The time course of the deflection of the thin plate made of 921A steel in different initial conditions under the impact load is researched by theoretical analysis and numerical simulation. According to the theory of elastic-plastic deformation of the thin plate, the dynamic response equation of the thin plate under the explosion impact load is established with the method of energy, and the theoretical calculation value is compared with the result from the simulation method. It proved that the theoretical calculation method has better reliability and accuracy in different boundary size.

Simulation of Temperature, Nutrients, Biochemical Oxygen Demand, and Dissolved Oxygen in the Catawba River, South Carolina, 1996-97

USGS Publications Warehouse

Feaster, Toby D.; Conrads, Paul; Guimaraes, Wladmir B.; Sanders, Curtis L.; Bales, Jerad D.

2003-01-01

Time-series plots of dissolved-oxygen concentrations were determined for various simulated hydrologic and point-source loading conditions along a free-flowing section of the Catawba River from Lake Wylie Dam to the headwaters of Fishing Creek Reservoir in South Carolina. The U.S. Geological Survey one-dimensional dynamic-flow model, BRANCH, was used to simulate hydrodynamic data for the Branched Lagrangian Transport Model. Waterquality data were used to calibrate the Branched Lagrangian Transport Model and included concentrations of nutrients, chlorophyll a, and biochemical oxygen demand in water samples collected during two synoptic sampling surveys at 10 sites along the main stem of the Catawba River and at 3 tributaries; and continuous water temperature and dissolved-oxygen concentrations measured at 5 locations along the main stem of the Catawba River. A sensitivity analysis of the simulated dissolved-oxygen concentrations to model coefficients and data inputs indicated that the simulated dissolved-oxygen concentrations were most sensitive to watertemperature boundary data due to the effect of temperature on reaction kinetics and the solubility of dissolved oxygen. Of the model coefficients, the simulated dissolved-oxygen concentration was most sensitive to the biological oxidation rate of nitrite to nitrate. To demonstrate the utility of the Branched Lagrangian Transport Model for the Catawba River, the model was used to simulate several water-quality scenarios to evaluate the effect on the 24-hour mean dissolved-oxygen concentrations at selected sites for August 24, 1996, as simulated during the model calibration period of August 23 27, 1996. The first scenario included three loading conditions of the major effluent discharges along the main stem of the Catawba River (1) current load (as sampled in August 1996); (2) no load (all point-source loads were removed from the main stem of the Catawba River; loads from the main tributaries were not removed); and (3) fully loaded (in accordance with South Carolina Department of Health and Environmental Control National Discharge Elimination System permits). Results indicate that the 24-hour mean and minimum dissolved-oxygen concentrations for August 24, 1996, changed from the no-load condition within a range of - 0.33 to 0.02 milligram per liter and - 0.48 to 0.00 milligram per liter, respectively. Fully permitted loading conditions changed the 24-hour mean and minimum dissolved-oxygen concentrations from - 0.88 to 0.04 milligram per liter and - 1.04 to 0.00 milligram per liter, respectively. A second scenario included the addition of a point-source discharge of 25 million gallons per day to the August 1996 calibration conditions. The discharge was added at S.C. Highway 5 or at a location near Culp Island (about 4 miles downstream from S.C. Highway 5) and had no significant effect on the daily mean and minimum dissolved-oxygen concentration. A third scenario evaluated the phosphorus loading into Fishing Creek Reservoir; four loading conditions of phosphorus into Catawba River were simulated. The four conditions included fully permitted and actual loading conditions, removal of all point sources from the Catawba River, and removal of all point and nonpoint sources from Sugar Creek. Removing the point-source inputs on the Catawba River and the point and nonpoint sources in Sugar Creek reduced the organic phosphorus and orthophosphate loadings to Fishing Creek Reservoir by 78 and 85 percent, respectively.

Parallel processing methods for space based power systems

NASA Technical Reports Server (NTRS)

Berry, F. C.

1993-01-01

This report presents a method for doing load-flow analysis of a power system by using a decomposition approach. The power system for the Space Shuttle is used as a basis to build a model for the load-flow analysis. To test the decomposition method for doing load-flow analysis, simulations were performed on power systems of 16, 25, 34, 43, 52, 61, 70, and 79 nodes. Each of the power systems was divided into subsystems and simulated under steady-state conditions. The results from these tests have been found to be as accurate as tests performed using a standard serial simulator. The division of the power systems into different subsystems was done by assigning a processor to each area. There were 13 transputers available, therefore, up to 13 different subsystems could be simulated at the same time. This report has preliminary results for a load-flow analysis using a decomposition principal. The report shows that the decomposition algorithm for load-flow analysis is well suited for parallel processing and provides increases in the speed of execution.

Effect of cognitive load on speech prosody in aviation: Evidence from military simulator flights.

PubMed

Huttunen, Kerttu; Keränen, Heikki; Väyrynen, Eero; Pääkkönen, Rauno; Leino, Tuomo

2011-01-01

Mental overload directly affects safety in aviation and needs to be alleviated. Speech recordings are obtained non-invasively and as such are feasible for monitoring cognitive load. We recorded speech of 13 military pilots while they were performing a simulator task. Three types of cognitive load (load on situation awareness, information processing and decision making) were rated by a flight instructor separately for each flight phase and participant. As a function of increased cognitive load, the mean utterance-level fundamental frequency (F0) increased, on average, by 7 Hz and the mean vocal intensity increased by 1 dB. In the most intensive simulator flight phases, mean F0 increased by 12 Hz and mean intensity, by 1.5 dB. At the same time, the mean F0 range decreased by 5 Hz, on average. Our results showed that prosodic features of speech can be used to monitor speaker state and support pilot training in a simulator environment. Copyright © 2010 Elsevier Ltd and The Ergonomics Society. All rights reserved.

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.

CFD-Based Design of Turbopump Inlet Duct for Reduced Dynamic Loads

NASA Technical Reports Server (NTRS)

Rothermel, Jeffry; Dorney, Suzanne M.; Dorney, Daniel J.

2003-01-01

Numerical simulations have been completed for a variety of designs for a 90 deg elbow duct. The objective is to identify a design that minimizes the dynamic load entering a LOX turbopump located at the elbow exit. Designs simulated to date indicate that simpler duct geometries result in lower losses. Benchmark simulations have verified that the compressible flow codes used in this study are applicable to these incompressible flow simulations.

CFD-based Design of LOX Pump Inlet Duct for Reduced Dynamic Loads

NASA Technical Reports Server (NTRS)

Rothermel, Jeffry; Dorney, Daniel J.; Dorney, Suzanne M.

2003-01-01

Numerical simulations have been completed for a variety of designs for a 90 deg elbow duct. The objective is to identify a design that minimizes the dynamic load entering a LOX turbopump located at the elbow exit. Designs simulated to date indicate that simpler duct geometries result in lower losses. Benchmark simulations have verified that the compressible flow code used in this study is applicable to these incompressible flow simulations.

Assessing Fatigue and Ultimate Load Uncertainty in Floating Offshore Wind Turbines Due to Varying Simulation Length

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

Stewart, G.; Lackner, M.; Haid, L.

2013-07-01

With the push towards siting wind turbines farther offshore due to higher wind quality and less visibility, floating offshore wind turbines, which can be located in deep water, are becoming an economically attractive option. The International Electrotechnical Commission's (IEC) 61400-3 design standard covers fixed-bottom offshore wind turbines, but there are a number of new research questions that need to be answered to modify these standards so that they are applicable to floating wind turbines. One issue is the appropriate simulation length needed for floating turbines. This paper will discuss the results from a study assessing the impact of simulation lengthmore » on the ultimate and fatigue loads of the structure, and will address uncertainties associated with changing the simulation length for the analyzed floating platform. Recommendations of required simulation length based on load uncertainty will be made and compared to current simulation length requirements.« less

Temporal downscaling of decadal sediment load estimates to a daily interval for use in hindcast simulations

USGS Publications Warehouse

Ganju, N.K.; Knowles, N.; Schoellhamer, D.H.

2008-01-01

In this study we used hydrologic proxies to develop a daily sediment load time-series, which agrees with decadal sediment load estimates, when integrated. Hindcast simulations of bathymetric change in estuaries require daily sediment loads from major tributary rivers, to capture the episodic delivery of sediment during multi-day freshwater flow pulses. Two independent decadal sediment load estimates are available for the Sacramento/San Joaquin River Delta, California prior to 1959, but they must be downscaled to a daily interval for use in hindcast models. Daily flow and sediment load data to the Delta are available after 1930 and 1959, respectively, but bathymetric change simulations for San Francisco Bay prior to this require a method to generate daily sediment load estimates into the Delta. We used two historical proxies, monthly rainfall and unimpaired flow magnitudes, to generate monthly unimpaired flows to the Sacramento/San Joaquin Delta for the 1851-1929 period. This step generated the shape of the monthly hydrograph. These historical monthly flows were compared to unimpaired monthly flows from the modern era (1967-1987), and a least-squares metric selected a modern water year analogue for each historical water year. The daily hydrograph for the modern analogue was then assigned to the historical year and scaled to match the flow volume estimated by dendrochronology methods, providing the correct total flow for the year. We applied a sediment rating curve to this time-series of daily flows, to generate daily sediment loads for 1851-1958. The rating curve was calibrated with the two independent decadal sediment load estimates, over two distinct periods. This novel technique retained the timing and magnitude of freshwater flows and sediment loads, without damping variability or net sediment loads to San Francisco Bay. The time-series represents the hydraulic mining period with sustained periods of increased sediment loads, and a dramatic decrease after 1910, corresponding to a reduction in available mining debris. The analogue selection procedure also permits exploration of the morphological hydrograph concept, where a limited set of hydrographs is used to simulate the same bathymetric change as the actual set of hydrographs. The final daily sediment load time-series and morphological hydrograph concept will be applied as landward boundary conditions for hindcasting simulations of bathymetric change in San Francisco Bay.

Equivalent circuit simulation of HPEM-induced transient responses at nonlinear loads

NASA Astrophysics Data System (ADS)

Kotzev, Miroslav; Bi, Xiaotang; Kreitlow, Matthias; Gronwald, Frank

2017-09-01

In this paper the equivalent circuit modeling of a nonlinearly loaded loop antenna and its transient responses to HPEM field excitations are investigated. For the circuit modeling the general strategy to characterize the nonlinearly loaded antenna by a linear and a nonlinear circuit part is pursued. The linear circuit part can be determined by standard methods of antenna theory and numerical field computation. The modeling of the nonlinear circuit part requires realistic circuit models of the nonlinear loads that are given by Schottky diodes. Combining both parts, appropriate circuit models are obtained and analyzed by means of a standard SPICE circuit simulator. It is the main result that in this way full-wave simulation results can be reproduced. Furthermore it is clearly seen that the equivalent circuit modeling offers considerable advantages with respect to computation speed and also leads to improved physical insights regarding the coupling between HPEM field excitation and nonlinearly loaded loop antenna.

Web-based, GPU-accelerated, Monte Carlo simulation and visualization of indirect radiation imaging detector performance.

PubMed

Dong, Han; Sharma, Diksha; Badano, Aldo

2014-12-01

Monte Carlo simulations play a vital role in the understanding of the fundamental limitations, design, and optimization of existing and emerging medical imaging systems. Efforts in this area have resulted in the development of a wide variety of open-source software packages. One such package, hybridmantis, uses a novel hybrid concept to model indirect scintillator detectors by balancing the computational load using dual CPU and graphics processing unit (GPU) processors, obtaining computational efficiency with reasonable accuracy. In this work, the authors describe two open-source visualization interfaces, webmantis and visualmantis to facilitate the setup of computational experiments via hybridmantis. The visualization tools visualmantis and webmantis enable the user to control simulation properties through a user interface. In the case of webmantis, control via a web browser allows access through mobile devices such as smartphones or tablets. webmantis acts as a server back-end and communicates with an NVIDIA GPU computing cluster that can support multiuser environments where users can execute different experiments in parallel. The output consists of point response and pulse-height spectrum, and optical transport statistics generated by hybridmantis. The users can download the output images and statistics through a zip file for future reference. In addition, webmantis provides a visualization window that displays a few selected optical photon path as they get transported through the detector columns and allows the user to trace the history of the optical photons. The visualization tools visualmantis and webmantis provide features such as on the fly generation of pulse-height spectra and response functions for microcolumnar x-ray imagers while allowing users to save simulation parameters and results from prior experiments. The graphical interfaces simplify the simulation setup and allow the user to go directly from specifying input parameters to receiving visual feedback for the model predictions.

Prediction of fracture healing under axial loading, shear loading and bending is possible using distortional and dilatational strains as determining mechanical stimuli.

PubMed

Steiner, Malte; Claes, Lutz; Ignatius, Anita; Niemeyer, Frank; Simon, Ulrich; Wehner, Tim

2013-09-06

Numerical models of secondary fracture healing are based on mechanoregulatory algorithms that use distortional strain alone or in combination with either dilatational strain or fluid velocity as determining stimuli for tissue differentiation and development. Comparison of these algorithms has previously suggested that healing processes under torsional rotational loading can only be properly simulated by considering fluid velocity and deviatoric strain as the regulatory stimuli. We hypothesize that sufficient calibration on uncertain input parameters will enhance our existing model, which uses distortional and dilatational strains as determining stimuli, to properly simulate fracture healing under various loading conditions including also torsional rotation. Therefore, we minimized the difference between numerically simulated and experimentally measured courses of interfragmentary movements of two axial compressive cases and two shear load cases (torsional and translational) by varying several input parameter values within their predefined bounds. The calibrated model was then qualitatively evaluated on the ability to predict physiological changes of spatial and temporal tissue distributions, based on respective in vivo data. Finally, we corroborated the model on five additional axial compressive and one asymmetrical bending load case. We conclude that our model, using distortional and dilatational strains as determining stimuli, is able to simulate fracture-healing processes not only under axial compression and torsional rotation but also under translational shear and asymmetrical bending loading conditions.

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.

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.

New dosing strategies for an old antibiotic: pharmacodynamics of front-loaded regimens of colistin at simulated pharmacokinetics in patients with kidney or liver disease.

PubMed

Rao, Gauri G; Ly, Neang S; Haas, Curtis E; Garonzik, Samira; Forrest, Alan; Bulitta, Jurgen B; Kelchlin, Pamela A; Holden, Patricia N; Nation, Roger L; Li, Jian; Tsuji, Brian T

2014-01-01

Increasing evidence suggests that colistin monotherapy is suboptimal at currently recommended doses. We hypothesized that front-loading provides an improved dosing strategy for polymyxin antibiotics to maximize killing and minimize total exposure. Here, we utilized an in vitro pharmacodynamic model to examine the impact of front-loaded colistin regimens against a high bacterial density (10(8) CFU/ml) of Pseudomonas aeruginosa. The pharmacokinetics were simulated for patients with hepatic (half-life [t1/2] of 3.2 h) or renal (t1/2 of 14.8 h) disease. Front-loaded regimens (n=5) demonstrated improvement in bacterial killing, with reduced overall free drug areas under the concentration-time curve (fAUC) compared to those with traditional dosing regimens (n=14) with various dosing frequencies (every 12 h [q12h] and q24h). In the renal failure simulations, front-loaded regimens at lower exposures (fAUC of 143 mg · h/liter) obtained killing activity similar to that of traditional regimens (fAUC of 268 mg · h/liter), with an ∼97% reduction in the area under the viable count curve over 48 h. In hepatic failure simulations, front-loaded regimens yielded rapid initial killing by up to 7 log10 within 2 h, but considerable regrowth occurred for both front-loaded and traditional regimens. No regimen eradicated the high bacterial inoculum of P. aeruginosa. The current study, which utilizes an in vitro pharmacodynamic infection model, demonstrates the potential benefits of front-loading strategies for polymyxins simulating differential pharmacokinetics in patients with hepatic and renal failure at a range of doses. Our findings may have important clinical implications, as front-loading polymyxins as a part of a combination regimen may be a viable strategy for aggressive treatment of high-bacterial-burden infections.

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

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.

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.

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.

Active tower damping and pitch balancing - design, simulation and field test

NASA Astrophysics Data System (ADS)

Duckwitz, Daniel; Shan, Martin

2014-12-01

The tower is one of the major components in wind turbines with a contribution to the cost of energy of 8 to 12% [1]. In this overview the load situation of the tower will be described in terms of sources of loads, load components and fatigue contribution. Then two load reduction control schemes are described along with simulation and field test results. Pitch Balancing is described as a method to reduce aerodynamic asymmetry and the resulting fatigue loads. Active Tower Damping is reducing the tower oscillations by applying appropiate pitch angle changes. A field test was conducted on an Areva M5000 wind turbine.

A Framework to Analyze the Performance of Load Balancing Schemes for Ensembles of Stochastic Simulations

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

Ahn, Tae-Hyuk; Sandu, Adrian; Watson, Layne T.

2015-08-01

Ensembles of simulations are employed to estimate the statistics of possible future states of a system, and are widely used in important applications such as climate change and biological modeling. Ensembles of runs can naturally be executed in parallel. However, when the CPU times of individual simulations vary considerably, a simple strategy of assigning an equal number of tasks per processor can lead to serious work imbalances and low parallel efficiency. This paper presents a new probabilistic framework to analyze the performance of dynamic load balancing algorithms for ensembles of simulations where many tasks are mapped onto each processor, andmore » where the individual compute times vary considerably among tasks. Four load balancing strategies are discussed: most-dividing, all-redistribution, random-polling, and neighbor-redistribution. Simulation results with a stochastic budding yeast cell cycle model are consistent with the theoretical analysis. It is especially significant that there is a provable global decrease in load imbalance for the local rebalancing algorithms due to scalability concerns for the global rebalancing algorithms. The overall simulation time is reduced by up to 25 %, and the total processor idle time by 85 %.« less

[Remodeling simulation of human femur under bed rest and spaceflight circumstances based on three dimensional finite element analysis].

PubMed

Yang, Wenting; Wang, Dongmei; Lei, Zhoujixin; Wang, Chunhui; Chen, Shanguang

2017-12-01

Astronauts who are exposed to weightless environment in long-term spaceflight might encounter bone density and mass loss for the mechanical stimulus is smaller than normal value. This study built a three dimensional model of human femur to simulate the remodeling process of human femur during bed rest experiment based on finite element analysis (FEA). The remodeling parameters of this finite element model was validated after comparing experimental and numerical results. Then, the remodeling process of human femur in weightless environment was simulated, and the remodeling function of time was derived. The loading magnitude and loading cycle on human femur during weightless environment were increased to simulate the exercise against bone loss. Simulation results showed that increasing loading magnitude is more effective in diminishing bone loss than increasing loading cycles, which demonstrated that exercise of certain intensity could help resist bone loss during long-term spaceflight. At the end, this study simulated the bone recovery process after spaceflight. It was found that the bone absorption rate is larger than bone formation rate. We advise that astronauts should take exercise during spaceflight to resist bone loss.

Comparing CTH Simulations and Experiments on Explosively Loaded Rings

NASA Astrophysics Data System (ADS)

Braithwaite, C. H.; Aydelotte, B.; Thadhani, N. N.; Williamson, D. M.

2011-06-01

A series of experiments were conducted on explosively loaded rings for the purpose of studying fragmentation. In addition to the collection of fragments for analysis, the radial velocity of the expanding ring was measured with PDV and the arrangement was imaged using a high speed camera. Both the ring material and the material used as the explosive container were altered and the results compared with simulations performed in CTH. Good agreement was found between the simulations and the experiments. The maximum radial velocity attained was approximately 450 m/s, which was achieved through loading with a 5g PETN based charge.

On the road performance tests of electric test vehicle for correlation with road load simulator

NASA Technical Reports Server (NTRS)

Dustin, M. O.; Slavik, R. J.

1982-01-01

A dynamometer (road load simulator) is used to test and evaluate electric vehicle propulsion systems. To improve correlation between system tests on the road load simulator and on the road, similar performance tests are conducted using the same vehicle. The results of track tests on the electric propulsion system test vehicle are described. The tests include range at constant speeds and over SAE J227a driving cycles, maximum accelerations, maximum gradability, and tire rolling resistance determination. Road power requirements and energy consumption were also determined from coast down tests.

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

Optimizing Prednisolone Loading into Distiller's Dried Grain Kafirin Microparticles, and In vitro Release for Oral Delivery.

PubMed

Lau, Esther T L; Johnson, Stuart K; Williams, Barbara A; Mikkelsen, Deirdre; McCourt, Elizabeth; Stanley, Roger A; Mereddy, Ram; Halley, Peter J; Steadman, Kathryn J

2017-05-19

Kafirin microparticles have potential as colon-targeted delivery systems because of their ability to protect encapsulated material from digestive processes of the upper gastrointestinal tract (GIT). The aim was to optimize prednisolone loading into kafirin microparticles, and investigate their potential as an oral delivery system. Response surface methodology (RSM) was used to predict the optimal formulation of prednisolone loaded microparticles. Prednisolone release from the microparticles was measured in simulated conditions of the GIT. The RSM models were inadequate for predicting the relationship between starting quantities of kafirin and prednisolone, and prednisolone loading into microparticles. Compared to prednisolone released in the simulated gastric and small intestinal conditions, no additional drug release was observed in simulated colonic conditions. Hence, more insight into factors affecting drug loading into kafirin microparticles is required to improve the robustness of the RSM model. This present method of formulating prednisolone-loaded kafirin microparticles is unlikely to offer clinical benefits over commercially available dosage forms. Nevertheless, the overall amount of prednisolone released from the kafirin microparticles in conditions simulating the human GIT demonstrates their ability to prevent the release of entrapped core material. Further work developing the formulation methods may result in a delivery system that targets the lower GIT.

Accurate load prediction by BEM with airfoil data from 3D RANS simulations

NASA Astrophysics Data System (ADS)

Schneider, Marc S.; Nitzsche, Jens; Hennings, Holger

2016-09-01

In this paper, two methods for the extraction of airfoil coefficients from 3D CFD simulations of a wind turbine rotor are investigated, and these coefficients are used to improve the load prediction of a BEM code. The coefficients are extracted from a number of steady RANS simulations, using either averaging of velocities in annular sections, or an inverse BEM approach for determination of the induction factors in the rotor plane. It is shown that these 3D rotor polars are able to capture the rotational augmentation at the inner part of the blade as well as the load reduction by 3D effects close to the blade tip. They are used as input to a simple BEM code and the results of this BEM with 3D rotor polars are compared to the predictions of BEM with 2D airfoil coefficients plus common empirical corrections for stall delay and tip loss. While BEM with 2D airfoil coefficients produces a very different radial distribution of loads than the RANS simulation, the BEM with 3D rotor polars manages to reproduce the loads from RANS very accurately for a variety of load cases, as long as the blade pitch angle is not too different from the cases from which the polars were extracted.

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.

An FMM-FFT Accelerated SIE Simulator for Analyzing EM Wave Propagation in Mine Environments Loaded With Conductors

PubMed Central

Sheng, Weitian; Zhou, Chenming; Liu, Yang; Bagci, Hakan; Michielssen, Eric

2018-01-01

A fast and memory efficient three-dimensional full-wave simulator for analyzing electromagnetic (EM) wave propagation in electrically large and realistic mine tunnels/galleries loaded with conductors is proposed. The simulator relies on Muller and combined field surface integral equations (SIEs) to account for scattering from mine walls and conductors, respectively. During the iterative solution of the system of SIEs, the simulator uses a fast multipole method-fast Fourier transform (FMM-FFT) scheme to reduce CPU and memory requirements. The memory requirement is further reduced by compressing large data structures via singular value and Tucker decompositions. The efficiency, accuracy, and real-world applicability of the simulator are demonstrated through characterization of EM wave propagation in electrically large mine tunnels/galleries loaded with conducting cables and mine carts. PMID:29726545

A prediction model for lift-fan simulator performance. M.S. Thesis - Cleveland State Univ.

NASA Technical Reports Server (NTRS)

Yuska, J. A.

1972-01-01

The performance characteristics of a model VTOL lift-fan simulator installed in a two-dimensional wing are presented. The lift-fan simulator consisted of a 15-inch diameter fan driven by a turbine contained in the fan hub. The performance of the lift-fan simulator was measured in two ways: (1) the calculated momentum thrust of the fan and turbine (total thrust loading), and (2) the axial-force measured on a load cell force balance (axial-force loading). Tests were conducted over a wide range of crossflow velocities, corrected tip speeds, and wing angle of attack. A prediction modeling technique was developed to help in analyzing the performance characteristics of lift-fan simulators. A multiple linear regression analysis technique is presented which calculates prediction model equations for the dependent variables.

Blast Load Simulator Experiments for Computational Model Validation Report 3

DTIC Science & Technology

2017-07-01

establish confidence in the results produced by the simulations. This report describes a set of replicate experiments in which a small, non - responding steel...designed to simulate blast waveforms for explosive yields up to 20,000 lb of TNT equivalent at a peak reflected pressure up to 80 psi and a peak...the pressure loading on a non - responding box-type structure at varying obliquities located in the flow of the BLS simulated blast environment for

Quantifying the Influence of Lightning Strike Pressure Loading on Composite Specimen Damage

NASA Astrophysics Data System (ADS)

Foster, P.; Abdelal, G.; Murphy, A.

2018-04-01

Experimental work has shown that a component of lightning strike damage is caused by a mechanical loading. As the profile of the pressure loading is unknown a number of authors propose different pressure loads, varying in form, application area and magnitude. The objective of this paper is to investigate the potential contribution of pressure loading to composite specimen damage. This is achieved through a simulation study using an established modelling approach for composite damage prediction. The study examines the proposed shockwave loads from the literature. The simulation results are compared with measured test specimen damage examining the form and scale of damage. The results for the first time quantify the significance of pressure loading, demonstrating that although a pressure load can cause damage consistent with that measured experimentally, it has a negligible contribution to the overall scale of damage. Moreover the requirements for a pressure to create the damage behaviours typically witnessed in testing requires that the pressure load be within a very precise window of magnitude and loading area.

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.

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.

Modeling of Protection in Dynamic Simulation Using Generic Relay Models and Settings

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

Samaan, Nader A.; Dagle, Jeffery E.; Makarov, Yuri V.

This paper shows how generic protection relay models available in planning tools can be augmented with settings that are based on NERC standards or best engineering practice. Selected generic relay models in Siemens PSS®E have been used in dynamic simulations in the proposed approach. Undervoltage, overvoltage, underfrequency, and overfrequency relays have been modeled for each generating unit. Distance-relay protection was modeled for transmission system protection. Two types of load-shedding schemes were modeled: underfrequency (frequency-responsive non-firm load shedding) and underfrequency and undervoltage firm load shedding. Several case studies are given to show the impact of protection devices on dynamic simulations. Thismore » is useful for simulating cascading outages.« less

Effect of Restorative Configurations and Occlusal Schemes on Strain Levels in Bone Surrounding Implants.

PubMed

Block, Jonathan; Matalon, Shlomo; Tanase, Gabriela; Ormianer, Zeev

2017-08-01

This study investigated strain levels during and after implant insertion, and during and after simulated mastication, in splinted and nonsplinted restorations with different occlusal schemes. Fresh bovine bone resembling type I jawbone was collected. Strain gauges were placed at each implant's neck, one horizontally and one vertically. Strains at and after implant insertion were recorded. The restoration was loaded with cyclic load simulating mastication. Loading and residual strains were recorded for 6 experimental loading types. At and after implant insertion, high horizontal strains were measured. Full splint loading presented higher vertical compared with horizontal strains (P < 0.05). Segmented cross-arch splint showed higher horizontal strains (P < 0.05). Premolar loading guidance presented the most favorable loading and residual strain results (P < 0.05). Splinting implant restorations may reduce strain levels at implant neck area and provide preferable strain distribution during cyclic loading.

Classifying Drivers' Cognitive Load Using EEG Signals.

PubMed

Barua, Shaibal; Ahmed, Mobyen Uddin; Begum, Shahina

2017-01-01

A growing traffic safety issue is the effect of cognitive loading activities on traffic safety and driving performance. To monitor drivers' mental state, understanding cognitive load is important since while driving, performing cognitively loading secondary tasks, for example talking on the phone, can affect the performance in the primary task, i.e. driving. Electroencephalography (EEG) is one of the reliable measures of cognitive load that can detect the changes in instantaneous load and effect of cognitively loading secondary task. In this driving simulator study, 1-back task is carried out while the driver performs three different simulated driving scenarios. This paper presents an EEG based approach to classify a drivers' level of cognitive load using Case-Based Reasoning (CBR). The results show that for each individual scenario as well as using data combined from the different scenarios, CBR based system achieved approximately over 70% of classification accuracy.

Wear simulation of total knee prostheses using load and kinematics waveforms from stair climbing.

PubMed

Abdel-Jaber, Sami; Belvedere, Claudio; Leardini, Alberto; Affatato, Saverio

2015-11-05

Knee wear simulators are meant to perform load cycles on knee implants under physiological conditions, matching exactly, if possible, those experienced at the replaced joint during daily living activities. Unfortunately, only conditions of low demanding level walking, specified in ISO-14243, are used conventionally during such tests. A recent study has provided a consistent knee kinematic and load data-set measured during stair climbing in patients implanted with a specific modern total knee prosthesis design. In the present study, wear simulation tests were performed for the first time using this data-set on the same prosthesis design. It was hypothesised that more demanding tasks would result in wear rates that differ from those observed in retrievals. Four prostheses for total knee arthroplasty were tested using a displacement-controlled knee wear simulator for two million cycles at 1.1 Hz, under kinematics and load conditions typical of stair climbing. After simulation, the corresponding damage scars on the bearings were qualified and compared with equivalent explanted prostheses. An average mass loss of 20.2±1.5 mg was found. Scanning digital microscopy revealed similar features, though the explant had a greater variety of damage modes, including a high prevalence of adhesive wear damage and burnishing in the overall articulating surface. This study confirmed that the results from wear simulation machines are strongly affected by kinematics and loads applied during simulations. Based on the present results for the full understanding of the current clinical failure of knee implants, a more comprehensive series of conditions are necessary for equivalent simulations in vitro. Copyright © 2015 Elsevier Ltd. All rights reserved.

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.

MPgrafic: A parallel MPI version of Grafic-1

NASA Astrophysics Data System (ADS)

Prunet, Simon; Pichon, Christophe

2013-04-01

MPgrafic is a parallel MPI version of Grafic-1 which can produce large cosmological initial conditions on a cluster without requiring shared memory. The real Fourier transforms are carried in place using fftw while minimizing the amount of used memory (at the expense of performance) in the spirit of Grafic-1. The writing of the output file is also carried in parallel. In addition to the technical parallelization, it provides three extensions over Grafic-1: it can produce power spectra with baryon wiggles (DJ Eisenstein and W. Hu, Ap. J. 496);it has the optional ability to load a lower resolution noise map corresponding to the low frequency component which will fix the larger scale modes of the simulation (extra flag 0/1 at the end of the input process) in the spirit of Grafic-2;it can be used in conjunction with constrfield, which generates initial conditions phases from a list of local constraints on density, tidal field density gradient and velocity.

Modelling chaotic vibrations using NASTRAN

NASA Technical Reports Server (NTRS)

Sheerer, T. J.

1993-01-01

Due to the unavailability and, later, prohibitive cost of the computational power required, many phenomena in nonlinear dynamic systems have in the past been addressed in terms of linear systems. Linear systems respond to periodic inputs with periodic outputs, and may be characterized in the time domain or in the frequency domain as convenient. Reduction to the frequency domain is frequently desireable to reduce the amount of computation required for solution. Nonlinear systems are only soluble in the time domain, and may exhibit a time history which is extremely sensitive to initial conditions. Such systems are termed chaotic. Dynamic buckling, aeroelasticity, fatigue analysis, control systems and electromechanical actuators are among the areas where chaotic vibrations have been observed. Direct transient analysis over a long time period presents a ready means of simulating the behavior of self-excited or externally excited nonlinear systems for a range of experimental parameters, either to characterize chaotic behavior for development of load spectra, or to define its envelope and preclude its occurrence.

Application of ultrasonic signature analysis for fatigue detection in complex structures

NASA Technical Reports Server (NTRS)

Zuckerwar, A. J.

1974-01-01

Ultrasonic signature analysis shows promise of being a singularly well-suited method for detecting fatigue in structures as complex as aircraft. The method employs instrumentation centered about a Fourier analyzer system, which features analog-to-digital conversion, digital data processing, and digital display of cross-correlation functions and cross-spectra. These features are essential to the analysis of ultrasonic signatures according to the procedure described here. In order to establish the feasibility of the method, the initial experiments were confined to simple plates with simulated and fatigue-induced defects respectively. In the first test the signature proved sensitive to the size of a small hole drilled into the plate. In the second test, performed on a series of fatigue-loaded plates, the signature proved capable of indicating both the initial appearance and subsequent growth of a fatigue crack. In view of these encouraging results it is concluded that the method has reached a sufficiently advanced stage of development to warrant application to small-scale structures or even actual aircraft.

Load Balancing Using Time Series Analysis for Soft Real Time Systems with Statistically Periodic Loads

NASA Technical Reports Server (NTRS)

Hailperin, M.

1993-01-01

This thesis provides design and analysis of techniques for global load balancing on ensemble architectures running soft-real-time object-oriented applications with statistically periodic loads. It focuses on estimating the instantaneous average load over all the processing elements. The major contribution is the use of explicit stochastic process models for both the loading and the averaging itself. These models are exploited via statistical time-series analysis and Bayesian inference to provide improved average load estimates, and thus to facilitate global load balancing. This thesis explains the distributed algorithms used and provides some optimality results. It also describes the algorithms' implementation and gives performance results from simulation. These results show that the authors' techniques allow more accurate estimation of the global system loading, resulting in fewer object migrations than local methods. The authors' method is shown to provide superior performance, relative not only to static load-balancing schemes but also to many adaptive load-balancing methods. Results from a preliminary analysis of another system and from simulation with a synthetic load provide some evidence of more general applicability.

Comparison of measured and calculated dynamic loads for the Mod-2 2.5 mW wind turbine system

NASA Technical Reports Server (NTRS)

Zimmerman, D. K.; Shipley, S. A.; Miller, R. D.

1995-01-01

The Boeing Company, under contract to the Electric Power Research Institute (EPRI), has completed a test program on the Mod-2 wind turbines at Goodnoe Hills, Washington. The objectives were to update fatigue load spectra, discern site and machine differences, measure vortex generator effects, and to evaluate rotational sampling techniques. This paper shows the test setup and loads instrumentation, loads data comparisons and test/analysis correlations. Test data are correlated with DYLOSAT predictions using both the NASA interim turbulence model and rotationally sampled winds as inputs. The latter is demonstrated to have the potential to improve the test/analysis correlations. The paper concludes with an assessment of the importance of vortex generators, site dependence, and machine differences on fatigue loads. The adequacy of prediction techniques used are evaluated and recommendations are made for improvements to the methodology.

Aerodynamic loads on buses due to crosswind gusts: extended analysis

NASA Astrophysics Data System (ADS)

Drugge, Lars; Juhlin, Magnus

2010-12-01

The objective of this work is to use inverse simulations on measured vehicle data in order to estimate the aerodynamic loads on a bus when exposed to crosswind situations. Tyre forces, driver input, wind velocity and vehicle response were measured on a typical coach when subjected to natural crosswind gusts. Based on these measurements and a detailed MBS vehicle model, the aerodynamic loads were estimated through inverse simulations. In order to estimate the lift force, roll and pitch moments in addition to the lateral force and yaw moment, the simulation model was extended by also incorporating the estimation of the vertical road disturbances. The proposed method enables the estimation of aerodynamic loads due to crosswind gusts without using a full scale wind tunnel adapted for crosswind excitation.

Simulation of a 5MW wind turbine in an atmospheric boundary layer

NASA Astrophysics Data System (ADS)

Meister, Konrad; Lutz, Thorsten; Krämer, Ewald

2014-12-01

This article presents detached eddy simulation (DES) results of a 5MW wind turbine in an unsteady atmospheric boundary layer. The evaluation performed in this article focuses on turbine blade loads as well as on the influence of atmospheric turbulence and tower on blade loads. Therefore, the turbulence transport of the atmospheric boundary layer to the turbine position is analyzed. To determine the influence of atmospheric turbulence on wind turbines the blade load spectrum is evaluated and compared to wind turbine simulation results with uniform inflow. Moreover, the influences of different frequency regimes and the tower on the blade loads are discussed. Finally, the normal force coefficient spectrum is analyzed at three different radial positions and the influence of tower and atmospheric turbulence is shown.

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.

The effect of implementing cognitive load theory-based design principles in virtual reality simulation training of surgical skills: a randomized controlled trial.

PubMed

Andersen, Steven Arild Wuyts; Mikkelsen, Peter Trier; Konge, Lars; Cayé-Thomasen, Per; Sørensen, Mads Sølvsten

2016-01-01

Cognitive overload can inhibit learning, and cognitive load theory-based instructional design principles can be used to optimize learning situations. This study aims to investigate the effect of implementing cognitive load theory-based design principles in virtual reality simulation training of mastoidectomy. Eighteen novice medical students received 1 h of self-directed virtual reality simulation training of the mastoidectomy procedure randomized for standard instructions (control) or cognitive load theory-based instructions with a worked example followed by a problem completion exercise (intervention). Participants then completed two post-training virtual procedures for assessment and comparison. Cognitive load during the post-training procedures was estimated by reaction time testing on an integrated secondary task. Final-product analysis by two blinded expert raters was used to assess the virtual mastoidectomy performances. Participants in the intervention group had a significantly increased cognitive load during the post-training procedures compared with the control group (52 vs. 41 %, p  = 0.02). This was also reflected in the final-product performance: the intervention group had a significantly lower final-product score than the control group (13.0 vs. 15.4, p  < 0.005). Initial instruction using worked examples followed by a problem completion exercise did not reduce the cognitive load or improve the performance of the following procedures in novices. Increased cognitive load when part tasks needed to be integrated in the post-training procedures could be a possible explanation for this. Other instructional designs and methods are needed to lower the cognitive load and improve the performance in virtual reality surgical simulation training of novices.

Flight Test Identification and Simulation of a UH-60A Helicopter and Slung Load

NASA Technical Reports Server (NTRS)

Cicolani, Luigi S.; Sahai, Ranjana; Tucker, George E.; McCoy, Allen H.; Tyson, Peter H.; Tischler, Mark B.; Rosen, Aviv

2001-01-01

Helicopter slung-load operations are common in both military and civil contexts. Helicopters and loads are often qualified for these operations by means of flight tests, which can be expensive and time consuming. There is significant potential to reduce such costs both through revisions in flight-test methods and by using validated simulation models. To these ends, flight tests were conducted at Moffett Field to demonstrate the identification of key dynamic parameters during flight tests (aircraft stability margins and handling-qualities parameters, and load pendulum stability), and to accumulate a data base for simulation development and validation. The test aircraft was a UH-60A Black Hawk, and the primary test load was an instrumented 8- by 6- by 6-ft cargo container. Tests were focused on the lateral and longitudinal axes, which are the axes most affected by the load pendulum modes in the frequency range of interest for handling qualities; tests were conducted at airspeeds from hover to 80 knots. Using telemetered data, the dynamic parameters were evaluated in near real time after each test airspeed and before clearing the aircraft to the next test point. These computations were completed in under 1 min. A simulation model was implemented by integrating an advanced model of the UH-60A aerodynamics, dynamic equations for the two-body slung-load system, and load static aerodynamics obtained from wind-tunnel measurements. Comparisons with flight data for the helicopter alone and with a slung load showed good overall agreement for all parameters and test points; however, unmodeled secondary dynamic losses around 2 Hz were found in the helicopter model and they resulted in conservative stability margin estimates.

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.

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.

Effect of Michigan multi-axle trucks on pavement distress and profile: volume 2.

DOT National Transportation Integrated Search

2009-02-01

With the adoption of the new mechanistic-empirical pavement design method and the employment of axle load spectra, the question of evaluating the pavement damage resulting from different axle and truck configurations has become more relevant. In part...

Effect of Michigan multi-axle trucks on pavement distress and profile: volume 3.

DOT National Transportation Integrated Search

2009-02-01

With the adoption of the new mechanistic-empirical pavement design method and the employment of axle load : spectra, the question of evaluating the pavement damage resulting from different axle and truck configurations has : become more relevant. In ...

Effect of Michigan multi-axle trucks on pavement distress and profile : volume 1.

DOT National Transportation Integrated Search

2009-02-01

With the adoption of the new mechanistic-empirical pavement design method and the employment of axle load : spectra, the question of evaluating the pavement damage resulting from different axle and truck configurations has : become more relevant. In ...

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.

Simulation of streamflow and water quality in the Leon Creek watershed, Bexar County, Texas, 1997-2004

USGS Publications Warehouse

Ockerman, Darwin J.; Roussel, Meghan C.

2009-01-01

The U.S. Geological Survey, in cooperation with the U.S. Army Corps of Engineers and the San Antonio River Authority, configured, calibrated, and tested a Hydrological Simulation Program ? FORTRAN watershed model for the approximately 238-square-mile Leon Creek watershed in Bexar County, Texas, and used the model to simulate streamflow and water quality (focusing on loads and yields of selected constituents). Streamflow in the model was calibrated and tested with available data from five U.S. Geological Survey streamflow-gaging stations for 1997-2004. Simulated streamflow volumes closely matched measured streamflow volumes at all streamflow-gaging stations. Total simulated streamflow volumes were within 10 percent of measured values. Streamflow volumes are greatly influenced by large storms. Two months that included major floods accounted for about 50 percent of all the streamflow measured at the most downstream gaging station during 1997-2004. Water-quality properties and constituents (water temperature, dissolved oxygen, suspended sediment, dissolved ammonia nitrogen, dissolved nitrate nitrogen, and dissolved and total lead and zinc) in the model were calibrated using available data from 13 sites in and near the Leon Creek watershed for varying periods of record during 1992-2005. Average simulated daily mean water temperature and dissolved oxygen at the most downstream gaging station during 1997-2000 were within 1 percent of average measured daily mean water temperature and dissolved oxygen. Simulated suspended-sediment load at the most downstream gaging station during 2001-04 (excluding July 2002 because of major storms) was 77,700 tons compared with 74,600 tons estimated from a streamflow-load regression relation (coefficient of determination = .869). Simulated concentrations of dissolved ammonia nitrogen and dissolved nitrate nitrogen closely matched measured concentrations after calibration. At the most downstream gaging station, average simulated monthly mean concentrations of dissolved ammonia and nitrate concentrations during 1997-2004 were 0.03 and 0.37 milligram per liter, respectively. For the most downstream station, the measured and simulated concentrations of dissolved and total lead and zinc for stormflows during 1993-97 after calibration do not match particularly closely. For base-flow conditions during 1997-2004 at the most downstream station, the simulated/measured match is better. For example, median simulated concentration of total lead (for 2,041 days) was 0.96 microgram per liter, and median measured concentration (for nine samples) of total lead was 1.0 microgram per liter. To demonstrate an application of the Leon Creek watershed model, streamflow constituent loads and yields for suspended sediment, dissolved nitrate nitrogen, and total lead were simulated at the mouth of Leon Creek (outlet of the watershed) for 1997-2004. The average suspended-sediment load was 51,800 tons per year. The average suspended-sediment yield was 0.34 ton per acre per year. The average load of dissolved nitrate at the outlet of the watershed was 802 tons per year. The corresponding yield was 10.5 pounds per acre per year. The average load of lead at the outlet was 3,900 pounds per year. The average lead yield was 0.026 pound per acre per year. The degree to which available rainfall data represent actual rainfall is potentially the most serious source of measurement error associated with the Leon Creek model. Major storms contribute most of the streamflow loads for certain constituents. For example, the three largest stormflows contributed about 64 percent of the entire suspended-sediment load at the most downstream station during 1997-2004.

Comparison between a typical and a simplified model for blast load-induced structural response

NASA Astrophysics Data System (ADS)

Abd-Elhamed, A.; Mahmoud, S.

2017-02-01

As explosive blasts continue to cause severe damage as well as victims in both civil and military environments. There is a bad need for understanding the behavior of structural elements to such extremely short duration dynamic loads where it is of great concern nowadays. Due to the complexity of the typical blast pressure profile model and in order to reduce the modelling and computational efforts, the simplified triangle model for blast loads profile is used to analyze structural response. This simplified model considers only the positive phase and ignores the suction phase which characterizes the typical one in simulating blast loads. The closed from solution for the equation of motion under blast load as a forcing term modelled either typical or simplified models has been derived. The considered herein two approaches have been compared using the obtained results from simulation response analysis of a building structure under an applied blast load. The computed error in simulating response using the simplified model with respect to the typical one has been computed. In general, both simplified and typical models can perform the dynamic blast-load induced response of building structures. However, the simplified one shows a remarkably different response behavior as compared to the typical one despite its simplicity and the use of only positive phase for simulating the explosive loads. The prediction of the dynamic system responses using the simplified model is not satisfactory due to the obtained larger errors as compared to the system responses obtained using the typical one.

Computational modeling of unsteady loads in tidal boundary layers

NASA Astrophysics Data System (ADS)

Alexander, Spencer R.

As ocean current turbines move from the design stage into production and installation, a better understanding of oceanic turbulent flows and localized loading is required to more accurately predict turbine performance and durability. In the present study, large eddy simulations (LES) are used to measure the unsteady loads and bending moments that would be experienced by an ocean current turbine placed in a tidal channel. The LES model captures currents due to winds, waves, thermal convection, and tides, thereby providing a high degree of physical realism. Probability density functions, means, and variances of unsteady loads are calculated, and further statistical measures of the turbulent environment are also examined, including vertical profiles of Reynolds stresses, two-point correlations, and velocity structure functions. The simulations show that waves and tidal velocity had the largest impact on the strength of off-axis turbine loads. By contrast, boundary layer stability and wind speeds were shown to have minimal impact on the strength of off- axis turbine loads. It is shown both analytically and using simulation results that either transverse velocity structure functions or two-point transverse velocity spatial correlations are good predictors of unsteady loading in tidal channels.

High performance computing in biology: multimillion atom simulations of nanoscale systems

PubMed Central

Sanbonmatsu, K. Y.; Tung, C.-S.

2007-01-01

Computational methods have been used in biology for sequence analysis (bioinformatics), all-atom simulation (molecular dynamics and quantum calculations), and more recently for modeling biological networks (systems biology). Of these three techniques, all-atom simulation is currently the most computationally demanding, in terms of compute load, communication speed, and memory load. Breakthroughs in electrostatic force calculation and dynamic load balancing have enabled molecular dynamics simulations of large biomolecular complexes. Here, we report simulation results for the ribosome, using approximately 2.64 million atoms, the largest all-atom biomolecular simulation published to date. Several other nanoscale systems with different numbers of atoms were studied to measure the performance of the NAMD molecular dynamics simulation program on the Los Alamos National Laboratory Q Machine. We demonstrate that multimillion atom systems represent a 'sweet spot' for the NAMD code on large supercomputers. NAMD displays an unprecedented 85% parallel scaling efficiency for the ribosome system on 1024 CPUs. We also review recent targeted molecular dynamics simulations of the ribosome that prove useful for studying conformational changes of this large biomolecular complex in atomic detail. PMID:17187988

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.