Kinematic analysis of crank -cam mechanism of process equipment

NASA Astrophysics Data System (ADS)

Podgornyj, Yu I.; Skeeba, V. Yu; Martynova, T. G.; Pechorkina, N. S.; Skeeba, P. Yu

2018-03-01

This article discusses how to define the kinematic parameters of a crank-cam mechanism. Using the mechanism design, the authors have developed a calculation model and a calculation algorithm that allowed the definition of kinematic parameters of the mechanism, including crank displacements, angular velocities and acceleration, as well as driven link (rocker arm) angular speeds and acceleration. All calculations were performed using the Mathcad mathematical package. The results of the calculations are reported as numerical values.

High-pressure, high-temperature Raman spectroscopy of Ca 2GeO 4 (olivine form): some insights on anharmonicity

NASA Astrophysics Data System (ADS)

Gillet, Philippe; Guyot, Francois; Malezieux, Jean-Marie

1989-12-01

High pressure (up to 2.7 GPa) and high temperature (up to 1000 K) Raman spectra of Ca 2GeO 4 (olivine form) have been recorded. Measurements of the pressure- and temperature-induced frequency shifts of 14 modes have been performed. The classical mode Gruneisen parameter and a corresponding parameter related to temperature variation are calculated. For the high frequency modes (GeO stretching) we calculate these parameters with local tetrahedral elastic parameters. From these parameters anharmonic parameters are calculated for each Raman active mode. The effect of anharmonicity on the specific heat is calculated and compared with calorimetric data. Taking anharmonicity into account leads to a departure from the Dulong and Petit limit of the order of 2% at 1000 K and more than 6% at 2000 K, in good accord with experimental data. We propose that, eventually, such effects might be significant in the calculations of thermodynamic properties of mantle silicates like forsterite and its polymorphs.

LUST ON-LINE CALCULATOR INTRODUCTION

EPA Science Inventory

EPA has developed a suite of on-line calculators to assist in performing site assessment and modeling calculations for leaking underground storage tank sites (http://www.epa.gov/athens/onsite). The calculators are divided into four types: parameter estimation, models, scientific...

Aromaticity Parameters in Asphalt Binders Calculated From Profile Fitting X-ray Line Spectra Using Pearson VII and Pseudo-Voigt Functions

NASA Astrophysics Data System (ADS)

Shirokoff, J.; Lewis, J. Courtenay

2010-10-01

The aromaticity and crystallite parameters in asphalt binders are calculated from data obtained after profile fitting x-ray line spectra using Pearson VII and pseudo-Voigt functions. The results are presented and discussed in terms of the peak profile fit parameters used, peak deconvolution procedure, and differences in calculated values that can arise owing to peak shape and additional peaks present in the pattern. These results have implications concerning the evaluation and performance of asphalt binders used in highways and road applications.

Investigations on the sensitivity of the computer code TURBO-2D

NASA Astrophysics Data System (ADS)

Amon, B.

1994-12-01

The two-dimensional computer model TURBO-2D for the calculation of two-phase flow was used to calculate the cold injection of fuel into a model chamber. Investigations of the influence of the input parameter on its sensitivity relative to the obtained results were made. In addition to that calculations were performed and compared using experimental injection pressure data and corresponding averaged injection parameter.

Angiographic core laboratory reproducibility analyses: implications for planning clinical trials using coronary angiography and left ventriculography end-points.

PubMed

Steigen, Terje K; Claudio, Cheryl; Abbott, David; Schulzer, Michael; Burton, Jeff; Tymchak, Wayne; Buller, Christopher E; John Mancini, G B

2008-06-01

To assess reproducibility of core laboratory performance and impact on sample size calculations. Little information exists about overall reproducibility of core laboratories in contradistinction to performance of individual technicians. Also, qualitative parameters are being adjudicated increasingly as either primary or secondary end-points. The comparative impact of using diverse indexes on sample sizes has not been previously reported. We compared initial and repeat assessments of five quantitative parameters [e.g., minimum lumen diameter (MLD), ejection fraction (EF), etc.] and six qualitative parameters [e.g., TIMI myocardial perfusion grade (TMPG) or thrombus grade (TTG), etc.], as performed by differing technicians and separated by a year or more. Sample sizes were calculated from these results. TMPG and TTG were also adjudicated by a second core laboratory. MLD and EF were the most reproducible, yielding the smallest sample size calculations, whereas percent diameter stenosis and centerline wall motion require substantially larger trials. Of the qualitative parameters, all except TIMI flow grade gave reproducibility characteristics yielding sample sizes of many 100's of patients. Reproducibility of TMPG and TTG was only moderately good both within and between core laboratories, underscoring an intrinsic difficulty in assessing these. Core laboratories can be shown to provide reproducibility performance that is comparable to performance commonly ascribed to individual technicians. The differences in reproducibility yield huge differences in sample size when comparing quantitative and qualitative parameters. TMPG and TTG are intrinsically difficult to assess and conclusions based on these parameters should arise only from very large trials.

IPAC-Inlet Performance Analysis Code

NASA Technical Reports Server (NTRS)

Barnhart, Paul J.

1997-01-01

A series of analyses have been developed which permit the calculation of the performance of common inlet designs. The methods presented are useful for determining the inlet weight flows, total pressure recovery, and aerodynamic drag coefficients for given inlet geometric designs. Limited geometric input data is required to use this inlet performance prediction methodology. The analyses presented here may also be used to perform inlet preliminary design studies. The calculated inlet performance parameters may be used in subsequent engine cycle analyses or installed engine performance calculations for existing uninstalled engine data.

Computer programs for axial flow compressor design

NASA Technical Reports Server (NTRS)

Carmody, R. H.; Creveling, H. F.

1969-01-01

Four computer programs examine effects of design parameters and indicate areas for research of multistage axial flow compressors. The programs provide information on velocity diagrams and stage-by-stage performance calculation, radial equilibrium of flow, radial distribution of total pressure, and off-design performance calculation.

MHD performance calculations with oxygen enrichment

NASA Technical Reports Server (NTRS)

Pian, C. C. P.; Staiger, P. J.; Seikel, G. R.

1979-01-01

The impact of oxygen enrichment of the combustion air on the generator and overall plant performance was studied for the ECAS-scale MHD/steam plants. A channel optimization technique is described and the results of generator performance calculations using this technique are presented. Performance maps were generated to assess the impact of various generator parameters. Directly and separately preheated plant performance with varying O2 enrichment was calculated. The optimal level of enrichment was a function of plant type and preheat temperature. The sensitivity of overall plant performance to critical channel assumptions and oxygen plant performance characteristics was also examined.

Sensitivity Analysis for Steady State Groundwater Flow Using Adjoint Operators

NASA Astrophysics Data System (ADS)

Sykes, J. F.; Wilson, J. L.; Andrews, R. W.

1985-03-01

Adjoint sensitivity theory is currently being considered as a potential method for calculating the sensitivity of nuclear waste repository performance measures to the parameters of the system. For groundwater flow systems, performance measures of interest include piezometric heads in the vicinity of a waste site, velocities or travel time in aquifers, and mass discharge to biosphere points. The parameters include recharge-discharge rates, prescribed boundary heads or fluxes, formation thicknesses, and hydraulic conductivities. The derivative of a performance measure with respect to the system parameters is usually taken as a measure of sensitivity. To calculate sensitivities, adjoint sensitivity equations are formulated from the equations describing the primary problem. The solution of the primary problem and the adjoint sensitivity problem enables the determination of all of the required derivatives and hence related sensitivity coefficients. In this study, adjoint sensitivity theory is developed for equations of two-dimensional steady state flow in a confined aquifer. Both the primary flow equation and the adjoint sensitivity equation are solved using the Galerkin finite element method. The developed computer code is used to investigate the regional flow parameters of the Leadville Formation of the Paradox Basin in Utah. The results illustrate the sensitivity of calculated local heads to the boundary conditions. Alternatively, local velocity related performance measures are more sensitive to hydraulic conductivities.

The association between the maximum step length test and the walking efficiency in children with cerebral palsy.

PubMed

Kimoto, Minoru; Okada, Kyoji; Sakamoto, Hitoshi; Kondou, Takanori

2017-05-01

[Purpose] To improve walking efficiency could be useful for reducing fatigue and extending possible period of walking in children with cerebral palsy (CP). For this purpose, current study compared conventional parameters of gross motor performance, step length, and cadence in the evaluation of walking efficiency in children with CP. [Subjects and Methods] Thirty-one children with CP (21 boys, 10 girls; mean age, 12.3 ± 2.7 years) participated. Parameters of gross motor performance, including the maximum step length (MSL), maximum side step length, step number, lateral step up number, and single leg standing time, were measured in both dominant and non-dominant sides. Spatio-temporal parameters of walking, including speed, step length, and cadence, were calculated. Total heart beat index (THBI), a parameter of walking efficiency, was also calculated from heartbeats and walking distance in 10 minutes of walking. To analyze the relationships between these parameters and the THBI, the coefficients of determination were calculated using stepwise analysis. [Results] The MSL of the dominant side best accounted for the THBI (R 2 =0.759). [Conclusion] The MSL of the dominant side was the best explanatory parameter for walking efficiency in children with CP.

Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations.

PubMed

Szeleszczuk, Łukasz; Pisklak, Dariusz Maciej; Zielińska-Pisklak, Monika

2018-05-30

Glycine is a common amino acid with relatively complex chemistry in solid state. Although several polymorphs (α, β, δ, γ, ε) of crystalline glycine are known, for NMR spectroscopy the most important is a polymorph, which is used as a standard for calibration of spectrometer performance and therefore it is intensively studied by both experimental methods and theoretical computation. The great scientific interest in a glycine results in a large number of crystallographic information files (CIFs) deposited in Cambridge Structural Database (CSD). The aim of this study was to evaluate the influence of the chosen crystal structure of α glycine obtained in different crystallographic experimental conditions (temperature, pressure and source of radiation of α glycine) on the results of periodic DFT calculation. For this purpose the total of 136 GIPAW calculations of α glycine NMR parameters were performed, preceded by the four approaches ("SP", "only H", "full", "full+cell") of structure preparation. The analysis of the results of those computations performed on the representative group of 34 structures obtained at various experimental conditions revealed that though the structures were generally characterized by good accuracy (R < 0.05 for most of them) the results of the periodic DFT calculations performed using the unoptimized structures differed significantly. The values of the standard deviations of the studied NMR parameters were in most cases decreasing with the number of optimized parameters. The most accurate results (of the calculations) were in most cases obtained using the structures with solely hydrogen atoms positions optimized. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Evaluation of neutron thermalization parameters and benchmark reactor calculations using a synthetic scattering function for molecular gases

NASA Astrophysics Data System (ADS)

Gillette, V. H.; Patiño, N. E.; Granada, J. R.; Mayer, R. E.

1989-08-01

Using a synthetic incoherent scattering function which describes the interaction of neutrons with molecular gases we provide analytical expressions for zero- and first-order scattering kernels, σ0( E0 → E), σ1( E0 → E), and total cross section σ0( E0). Based on these quantities, we have performed calculations of thermalization parameters and transport coefficients for H 2O, D 2O, C 6H 6 and (CH 2) n at room temperature. Comparison of such values with available experimental data and other calculations is satisfactory. We also generated nuclear data libraries for H 2O with 47 thermal groups at 300 K and performed some benchmark calculations ( 235U, 239Pu, PWR cell and typical APWR cell); the resulting reactivities are compared with experimental data and ENDF/B-IV calculations.

PVWatts Version 5 Manual

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

Dobos, A. P.

2014-09-01

The NREL PVWatts calculator is a web application developed by the National Renewable Energy Laboratory (NREL) that estimates the electricity production of a grid-connected photovoltaic system based on a few simple inputs. PVWatts combines a number of sub-models to predict overall system performance, and makes includes several built-in parameters that are hidden from the user. This technical reference describes the sub-models, documents assumptions and hidden parameters, and explains the sequence of calculations that yield the final system performance estimate. This reference is applicable to the significantly revised version of PVWatts released by NREL in 2014.

A Computing Method to Determine the Performance of an Ionic Liquid Gel Soft Actuator

PubMed Central

Zhang, Chenghong; Zhou, Yanmin; Wang, Zhipeng

2018-01-01

A new type of soft actuator material—an ionic liquid gel (ILG) that consists of BMIMBF4, HEMA, DEAP, and ZrO2—is polymerized into a gel state under ultraviolet (UV) light irradiation. In this paper, we first propose that the ILG conforms to the assumptions of hyperelastic theory and that the Mooney-Rivlin model can be used to study the properties of the ILG. Under the five-parameter and nine-parameter Mooney-Rivlin models, the formulas for the calculation of the uniaxial tensile stress, plane uniform tensile stress, and 3D directional stress are deduced. The five-parameter and nine-parameter Mooney-Rivlin models of the ILG with a ZrO2 content of 3 wt% were obtained by uniaxial tensile testing, and the parameters are denoted as c10, c01, c20, c11, and c02 and c10, c01, c20, c11, c02, c30, c21, c12, and c03, respectively. Through the analysis and comparison of the uniaxial tensile stress between the calculated and experimental data, the error between the stress data calculated from the five-parameter Mooney-Rivlin model and the experimental data is less than 0.51%, and the error between the stress data calculated from the nine-parameter Mooney-Rivlin model and the experimental data is no more than 8.87%. Hence, our work presents a feasible and credible formula for the calculation of the stress of the ILG. This work opens a new path to assess the performance of a soft actuator composed of an ILG and will contribute to the optimized design of soft robots. PMID:29853999

A Computing Method to Determine the Performance of an Ionic Liquid Gel Soft Actuator.

PubMed

He, Bin; Zhang, Chenghong; Zhou, Yanmin; Wang, Zhipeng

2018-01-01

A new type of soft actuator material-an ionic liquid gel (ILG) that consists of BMIMBF 4 , HEMA, DEAP, and ZrO 2 -is polymerized into a gel state under ultraviolet (UV) light irradiation. In this paper, we first propose that the ILG conforms to the assumptions of hyperelastic theory and that the Mooney-Rivlin model can be used to study the properties of the ILG. Under the five-parameter and nine-parameter Mooney-Rivlin models, the formulas for the calculation of the uniaxial tensile stress, plane uniform tensile stress, and 3D directional stress are deduced. The five-parameter and nine-parameter Mooney-Rivlin models of the ILG with a ZrO 2 content of 3 wt% were obtained by uniaxial tensile testing, and the parameters are denoted as c 10 , c 01 , c 20 , c 11 , and c 02 and c 10 , c 01 , c 20 , c 11 , c 02 , c 30 , c 21 , c 12 , and c 03 , respectively. Through the analysis and comparison of the uniaxial tensile stress between the calculated and experimental data, the error between the stress data calculated from the five-parameter Mooney-Rivlin model and the experimental data is less than 0.51%, and the error between the stress data calculated from the nine-parameter Mooney-Rivlin model and the experimental data is no more than 8.87%. Hence, our work presents a feasible and credible formula for the calculation of the stress of the ILG. This work opens a new path to assess the performance of a soft actuator composed of an ILG and will contribute to the optimized design of soft robots.

A parameter free model for HgMn stars

NASA Astrophysics Data System (ADS)

Michaud, G.

Consideration is given to hydrodynamic and radiative acceleration calculations that may be performed within the context of a parameter-free model of HgMn stars. The model accounts for the formation of HgMn stars at temperatures too high to support an outer hydrogen convection zone by the settling of helium through a He II convection zone which eventually disappears, leaving a diffusive atmosphere with envelope heavy element abundances. Calculations of meridional circulation and the He II diffusion velocity are presented which demonstrate that the He II convection zone can disappear for equatorial rotation velocities less than or equal to 90 km/sec. Detailed radiative acceleration calculations performed for various elements are then reviewed which have reproduced the maximum anomalies observed for He, B, Si, Ca, Sr and Mn abundances in HgMn stars. The parameter-free model is noted to fail, however, in the case of Be.

Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Jr., Louis G.; Trinkle, Dallas R.

2016-11-29

Here, we present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of BCC Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT). All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP). The data is stored in the NIST dSpace repository.

Multi-Response Parameter Interval Sensitivity and Optimization for the Composite Tape Winding Process.

PubMed

Deng, Bo; Shi, Yaoyao; Yu, Tao; Kang, Chao; Zhao, Pan

2018-01-31

The composite tape winding process, which utilizes a tape winding machine and prepreg tapes, provides a promising way to improve the quality of composite products. Nevertheless, the process parameters of composite tape winding have crucial effects on the tensile strength and void content, which are closely related to the performances of the winding products. In this article, two different object values of winding products, including mechanical performance (tensile strength) and a physical property (void content), were respectively calculated. Thereafter, the paper presents an integrated methodology by combining multi-parameter relative sensitivity analysis and single-parameter sensitivity analysis to obtain the optimal intervals of the composite tape winding process. First, the global multi-parameter sensitivity analysis method was applied to investigate the sensitivity of each parameter in the tape winding processing. Then, the local single-parameter sensitivity analysis method was employed to calculate the sensitivity of a single parameter within the corresponding range. Finally, the stability and instability ranges of each parameter were distinguished. Meanwhile, the authors optimized the process parameter ranges and provided comprehensive optimized intervals of the winding parameters. The verification test validated that the optimized intervals of the process parameters were reliable and stable for winding products manufacturing.

Multi-Response Parameter Interval Sensitivity and Optimization for the Composite Tape Winding Process

PubMed Central

Yu, Tao; Kang, Chao; Zhao, Pan

2018-01-01

The composite tape winding process, which utilizes a tape winding machine and prepreg tapes, provides a promising way to improve the quality of composite products. Nevertheless, the process parameters of composite tape winding have crucial effects on the tensile strength and void content, which are closely related to the performances of the winding products. In this article, two different object values of winding products, including mechanical performance (tensile strength) and a physical property (void content), were respectively calculated. Thereafter, the paper presents an integrated methodology by combining multi-parameter relative sensitivity analysis and single-parameter sensitivity analysis to obtain the optimal intervals of the composite tape winding process. First, the global multi-parameter sensitivity analysis method was applied to investigate the sensitivity of each parameter in the tape winding processing. Then, the local single-parameter sensitivity analysis method was employed to calculate the sensitivity of a single parameter within the corresponding range. Finally, the stability and instability ranges of each parameter were distinguished. Meanwhile, the authors optimized the process parameter ranges and provided comprehensive optimized intervals of the winding parameters. The verification test validated that the optimized intervals of the process parameters were reliable and stable for winding products manufacturing. PMID:29385048

A comparison of the calculated and experimental off-design performance of a radial flow turbine

NASA Technical Reports Server (NTRS)

Tirres, Lizet

1992-01-01

Off design aerodynamic performance of the solid version of a cooled radial inflow turbine is analyzed. Rotor surface static pressure data and other performance parameters were obtained experimentally. Overall stage performance and turbine blade surface static to inlet total pressure ratios were calculated by using a quasi-three dimensional inviscid code. The off design prediction capability of this code for radial inflow turbines shows accurate static pressure prediction. Solutions show a difference of 3 to 5 points between the experimentally obtained efficiencies and the calculated values.

A comparison of the calculated and experimental off-design performance of a radial flow turbine

NASA Technical Reports Server (NTRS)

Tirres, Lizet

1991-01-01

Off design aerodynamic performance of the solid version of a cooled radial inflow turbine is analyzed. Rotor surface static pressure data and other performance parameters were obtained experimentally. Overall stage performance and turbine blade surface static to inlet total pressure ratios were calculated by using a quasi-three dimensional inviscid code. The off design prediction capability of this code for radial inflow turbines shows accurate static pressure prediction. Solutions show a difference of 3 to 5 points between the experimentally obtained efficiencies and the calculated values.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

Development code for sensitivity and uncertainty analysis of input on the MCNPX for neutronic calculation in PWR core

NASA Astrophysics Data System (ADS)

Hartini, Entin; Andiwijayakusuma, Dinan

2014-09-01

This research was carried out on the development of code for uncertainty analysis is based on a statistical approach for assessing the uncertainty input parameters. In the butn-up calculation of fuel, uncertainty analysis performed for input parameters fuel density, coolant density and fuel temperature. This calculation is performed during irradiation using Monte Carlo N-Particle Transport. The Uncertainty method based on the probabilities density function. Development code is made in python script to do coupling with MCNPX for criticality and burn-up calculations. Simulation is done by modeling the geometry of PWR terrace, with MCNPX on the power 54 MW with fuel type UO2 pellets. The calculation is done by using the data library continuous energy cross-sections ENDF / B-VI. MCNPX requires nuclear data in ACE format. Development of interfaces for obtaining nuclear data in the form of ACE format of ENDF through special process NJOY calculation to temperature changes in a certain range.

Development code for sensitivity and uncertainty analysis of input on the MCNPX for neutronic calculation in PWR core

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

Hartini, Entin, E-mail: entin@batan.go.id; Andiwijayakusuma, Dinan, E-mail: entin@batan.go.id

2014-09-30

This research was carried out on the development of code for uncertainty analysis is based on a statistical approach for assessing the uncertainty input parameters. In the butn-up calculation of fuel, uncertainty analysis performed for input parameters fuel density, coolant density and fuel temperature. This calculation is performed during irradiation using Monte Carlo N-Particle Transport. The Uncertainty method based on the probabilities density function. Development code is made in python script to do coupling with MCNPX for criticality and burn-up calculations. Simulation is done by modeling the geometry of PWR terrace, with MCNPX on the power 54 MW with fuelmore » type UO2 pellets. The calculation is done by using the data library continuous energy cross-sections ENDF / B-VI. MCNPX requires nuclear data in ACE format. Development of interfaces for obtaining nuclear data in the form of ACE format of ENDF through special process NJOY calculation to temperature changes in a certain range.« less

Investigation of measureable parameters that correlate with automatic target recognition performance in synthetic aperture sonar

NASA Astrophysics Data System (ADS)

Gazagnaire, Julia; Cobb, J. T.; Isaacs, Jason

2015-05-01

There is a desire in the Mine Counter Measure community to develop a systematic method to predict and/or estimate the performance of Automatic Target Recognition (ATR) algorithms that are detecting and classifying mine-like objects within sonar data. Ideally, parameters exist that can be measured directly from the sonar data that correlate with ATR performance. In this effort, two metrics were analyzed for their predictive potential using high frequency synthetic aperture sonar (SAS) images. The first parameter is a measure of contrast. It is essentially the variance in pixel intensity over a fixed partition of relatively small size. An analysis was performed to determine the optimum block size for this contrast calculation. These blocks were then overlapped in the horizontal and vertical direction over the entire image. The second parameter is the one-dimensional K-shape parameter. The K-distribution is commonly used to describe sonar backscatter return from range cells that contain a finite number of scatterers. An Ada-Boosted Decision Tree classifier was used to calculate the probability of classification (Pc) and false alarm rate (FAR) for several types of targets in SAS images from three different data sets. ROC curves as a function of the measured parameters were generated and the correlation between the measured parameters in the vicinity of each of the contacts and the ATR performance was investigated. The contrast and K-shape parameters were considered separately. Additionally, the contrast and K-shape parameter were associated with background texture types using previously labeled high frequency SAS images.

Theoretical and experimental determination of K - and L -shell x-ray relaxation parameters in Ni

NASA Astrophysics Data System (ADS)

Guerra, M.; Sampaio, J. M.; Parente, F.; Indelicato, P.; Hönicke, P.; Müller, M.; Beckhoff, B.; Marques, J. P.; Santos, J. P.

2018-04-01

Fluorescence yields (FY) for the Ni K and L shells were determined by a theoretical and an experimental group within the framework of the International Initiative on X-ray Fundamental Parameters (FPs) collaboration. Coster-Kronig (CK) parameters were also measured for the L shell of Ni. Theoretical calculations of the same parameters were performed using the Dirac-Fock method, including relativistic and QED corrections. The experimental values for the FY and CK were determined at the PTB laboratory in the synchrotron radiation facility BESSY II, Berlin, Germany, and are compared to the corresponding calculated values.

Dose estimates for the solid waste performance assessment

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

Rittman, P.D.

1994-08-30

The Solid Waste Performance Assessment calculations by PNL in 1990 were redone to incorporate changes in methods and parameters since then. The ten scenarios found in their report were reduced to three, the Post-Drilling Resident, the Post-Excavation Resident, and an All Pathways Irrigator. In addition, estimates of population dose to people along the Columbia River are also included. The attached report describes the methods and parameters used in the calculations, and derives dose factors for each scenario. In addition, waste concentrations, ground water concentrations, and river water concentrations needed to reach the performance objectives of 100 mrem/yr and 500 person-rem/yrmore » are computed. Internal dose factors from DOE-0071 were applied when computing internal dose. External dose rate factors came from the GENII Version 1.485 software package. Dose calculations were carried out on a spreadsheet. The calculations are described in detail in the report for 63 nuclides, including 5 not presently in the GENII libraries. The spreadsheet calculations were checked by comparison with GENII, as described in Appendix D.« less

The Calculated Effect of Various Hydrodynamic and Aerodynamic Factors on the Take-Off of a Large Flying Boat

NASA Technical Reports Server (NTRS)

Olson, R.E.; Allison, J.M.

1939-01-01

Present designs for large flying boats are characterized by high wing loading, high aspect ratio, and low parasite drag. The high wing loading results in the universal use of flaps for reducing the takeoff and landing speeds. These factors have an effect on takeoff performance and influence to a certain extent the design of the hull. An investigation was made of the influence of various factors and design parameters on the takeoff performance of a hypothetical large flying boat by means of takeoff calculations. The parameters varied in the calculations were size of hull (load coefficient), wing setting, trim, deflection of flap, wing loading, aspect ratio, and parasite drag. The takeoff times and distances were calculated to the stalling speeds and the performance above these speeds was studied separately to determine piloting technique for optimum takeoff. The advantage of quick deflection of the flap at high water speeds is shown.

Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule

PubMed Central

Vařeková, Radka Svobodová; Jiroušková, Zuzana; Vaněk, Jakub; Suchomel, Šimon; Koča, Jaroslav

2007-01-01

The Electronegativity Equalization Method (EEM) is a fast approach for charge calculation. A challenging part of the EEM is the parameterization, which is performed using ab initio charges obtained for a set of molecules. The goal of our work was to perform the EEM parameterization for selected sets of organic, organohalogen and organometal molecules. We have performed the most robust parameterization published so far. The EEM parameterization was based on 12 training sets selected from a database of predicted 3D structures (NCI DIS) and from a database of crystallographic structures (CSD). Each set contained from 2000 to 6000 molecules. We have shown that the number of molecules in the training set is very important for quality of the parameters. We have improved EEM parameters (STO-3G MPA charges) for elements that were already parameterized, specifically: C, O, N, H, S, F and Cl. The new parameters provide more accurate charges than those published previously. We have also developed new parameters for elements that were not parameterized yet, specifically for Br, I, Fe and Zn. We have also performed crossover validation of all obtained parameters using all training sets that included relevant elements and confirmed that calculated parameters provide accurate charges.

Analysis of the passive stabilization of the long duration exposure facility

NASA Technical Reports Server (NTRS)

Siegel, S. H.; Vishwanath, N. S.

1977-01-01

The nominal Long Duration Exposure Facility (LDEF) configurations and the anticipated orbit parameters are presented. A linear steady state analysis was performed using these parameters. The effects of orbit eccentricity, solar pressure, aerodynamic pressure, magnetic dipole, and the magnetically anchored rate damper were evaluated to determine the configuration sensitivity to variations in these parameters. The worst case conditions for steady state errors were identified, and the performance capability calculated. Garber instability bounds were evaluated for the range of configuration and damping coefficients under consideration. The transient damping capabilities of the damper were examined, and the time constant as a function of damping coefficient and spacecraft moment of inertia determined. The capture capabilities of the damper were calculated, and the results combined with steady state, transient, and Garber instability analyses to select damper design parameters.

A Probabilistic Approach to Quantify the Impact of Uncertainty Propagation in Musculoskeletal Simulations

PubMed Central

Myers, Casey A.; Laz, Peter J.; Shelburne, Kevin B.; Davidson, Bradley S.

2015-01-01

Uncertainty that arises from measurement error and parameter estimation can significantly affect the interpretation of musculoskeletal simulations; however, these effects are rarely addressed. The objective of this study was to develop an open-source probabilistic musculoskeletal modeling framework to assess how measurement error and parameter uncertainty propagate through a gait simulation. A baseline gait simulation was performed for a male subject using OpenSim for three stages: inverse kinematics, inverse dynamics, and muscle force prediction. A series of Monte Carlo simulations were performed that considered intrarater variability in marker placement, movement artifacts in each phase of gait, variability in body segment parameters, and variability in muscle parameters calculated from cadaveric investigations. Propagation of uncertainty was performed by also using the output distributions from one stage as input distributions to subsequent stages. Confidence bounds (5–95%) and sensitivity of outputs to model input parameters were calculated throughout the gait cycle. The combined impact of uncertainty resulted in mean bounds that ranged from 2.7° to 6.4° in joint kinematics, 2.7 to 8.1 N m in joint moments, and 35.8 to 130.8 N in muscle forces. The impact of movement artifact was 1.8 times larger than any other propagated source. Sensitivity to specific body segment parameters and muscle parameters were linked to where in the gait cycle they were calculated. We anticipate that through the increased use of probabilistic tools, researchers will better understand the strengths and limitations of their musculoskeletal simulations and more effectively use simulations to evaluate hypotheses and inform clinical decisions. PMID:25404535

Effect of X-ray Line Spectra Profile Fitting with Pearson VII, Pseudo-Voigt and Generalized Fermi Functions on Asphalt Binder Aromaticity and Crystallite Parameters

NASA Astrophysics Data System (ADS)

Gebresellasie, K.; Shirokoff, J.; Lewis, J. C.

2012-12-01

X-ray line spectra profile fitting using Pearson VII, pseudo-Voigt and generalized Fermi functions was performed on asphalt binders prior to the calculation of aromaticity and crystallite size parameters. The effects of these functions on the results are presented and discussed in terms of the peak profile fit parameters, the uncertainties in calculated values that can arise owing to peak shape, peak features in the pattern and crystallite size according to the asphalt models (Yen, modified Yen or Yen-Mullins) and theories. Interpretation of these results is important in terms of evaluating the performance of asphalt binders widely used in the application of transportation systems (roads, highways, airports).

Theoretical calculations of Electron Paramagnetic Resonance parameters of liquid phase Orotic acid radical

NASA Astrophysics Data System (ADS)

Sarikaya, Ebru Karakaş; Dereli, Ömer

2017-02-01

To obtain liquid phase molecular structure, conformational analysis of Orotic acid was performed and six conformers were determined. For these conformations, eight possible radicals were modelled by using Density Functional Theory computations with respect to molecular structure. Electron Paramagnetic Resonance parameters of these model radicals were calculated and then they were compared with the experimental ones. Geometry optimizations of the molecule and modeled radicals were performed using Becke's three-parameter hybrid-exchange functional combined with the Lee-Yang-Parr correlation functional of Density Functional Theory and 6-311++G(d,p) basis sets in p-dioxane solution. Because Orotic acid can be mutagenic in mammalian somatic cells and it is also mutagenic for bacteria and yeast, it has been studied.

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

Cheng, Jing-Jy; Flood, Paul E.; LePoire, David

In this report, the results generated by RESRAD-RDD version 2.01 are compared with those produced by RESRAD-RDD version 1.7 for different scenarios with different sets of input parameters. RESRAD-RDD version 1.7 is spreadsheet-driven, performing calculations with Microsoft Excel spreadsheets. RESRAD-RDD version 2.01 revamped version 1.7 by using command-driven programs designed with Visual Basic.NET to direct calculations with data saved in Microsoft Access database, and re-facing the graphical user interface (GUI) to provide more flexibility and choices in guideline derivation. Because version 1.7 and version 2.01 perform the same calculations, the comparison of their results serves as verification of both versions.more » The verification covered calculation results for 11 radionuclides included in both versions: Am-241, Cf-252, Cm-244, Co-60, Cs-137, Ir-192, Po-210, Pu-238, Pu-239, Ra-226, and Sr-90. At first, all nuclidespecific data used in both versions were compared to ensure that they are identical. Then generic operational guidelines and measurement-based radiation doses or stay times associated with a specific operational guideline group were calculated with both versions using different sets of input parameters, and the results obtained with the same set of input parameters were compared. A total of 12 sets of input parameters were used for the verification, and the comparison was performed for each operational guideline group, from A to G, sequentially. The verification shows that RESRAD-RDD version 1.7 and RESRAD-RDD version 2.01 generate almost identical results; the slight differences could be attributed to differences in numerical precision with Microsoft Excel and Visual Basic.NET. RESRAD-RDD version 2.01 allows the selection of different units for use in reporting calculation results. The results of SI units were obtained and compared with the base results (in traditional units) used for comparison with version 1.7. The comparison shows that RESRAD-RDD version 2.01 correctly reports calculation results in the unit specified in the GUI.« less

Determining Parameters of Double-Wiebe Function for Simulation of Combustion Process in Overload Diesel Engine with Common Rail Fuel Feed System

NASA Astrophysics Data System (ADS)

Kamaltdinov, V. G.; Markov, V. A.; Lysov, I. O.

2018-03-01

To analyze the peculiarities of the combustion process in an overload diesel engine with the system of Common Rail type with one-stage injection, the indicator diagram was registered. The parameters of the combustion process simulated by the double-Wiebe function were calculated as satisfactorily reconstructing the law of burning rate variation. The main parameters of the operating cycle obtained through the indicator diagram processing and the double-Wiebe function calculation differed insignificantly. And the calculated curve of the cylinder pressure differed notably only in the end of the expansion stroke. To improve the performance of the diesel engine, a two-stage fuel injection was recommended.

Software for X-Ray Images Calculation of Hydrogen Compression Device in Megabar Pressure Range

NASA Astrophysics Data System (ADS)

Egorov, Nikolay; Bykov, Alexander; Pavlov, Valery

2007-06-01

Software for x-ray images simulation is described. The software is a part of x-ray method used for investigation of an equation of state of hydrogen in a megabar pressure range. A graphical interface that clearly and simply allows users to input data for x-ray image calculation: properties of the studied device, parameters of the x-ray radiation source, parameters of the x-ray radiation recorder, the experiment geometry; to represent the calculation results and efficiently transmit them to other software for processing. The calculation time is minimized. This makes it possible to perform calculations in a dialogue regime. The software is written in ``MATLAB'' system.

A comprehensive method for preliminary design optimization of axial gas turbine stages

NASA Technical Reports Server (NTRS)

Jenkins, R. M.

1982-01-01

A method is presented that performs a rapid, reasonably accurate preliminary pitchline optimization of axial gas turbine annular flowpath geometry, as well as an initial estimate of blade profile shapes, given only a minimum of thermodynamic cycle requirements. No geometric parameters need be specified. The following preliminary design data are determined: (1) the optimum flowpath geometry, within mechanical stress limits; (2) initial estimates of cascade blade shapes; (3) predictions of expected turbine performance. The method uses an inverse calculation technique whereby blade profiles are generated by designing channels to yield a specified velocity distribution on the two walls. Velocity distributions are then used to calculate the cascade loss parameters. Calculated blade shapes are used primarily to determine whether the assumed velocity loadings are physically realistic. Model verification is accomplished by comparison of predicted turbine geometry and performance with four existing single stage turbines.

Poly(aryl-ether-ether-ketone) as a Possible Metalized Film Capacitor Dielectric: Accurate Description of the Band Gap Through Ab Initio Calculation

DTIC Science & Technology

2014-12-01

from standard HSE06 hybrid functional with α = 0.25 and ω = 0.11 bohr–1 and b) from HSE with α = 0.093 and ω of 0.11 bohr–1...better agreement for the band gap value for future calculations, a systemic study was conducted for the (α, ω) parameter space of the HSE ...orthogonal). Future HSE calculations will be performed with the updated parameters. Fig. 7 Density of States of PEEK based on the optimized

Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

NASA Astrophysics Data System (ADS)

Doi, Hideo; Okuwaki, Koji; Mochizuki, Yuji; Ozawa, Taku; Yasuoka, Kenji

2017-09-01

In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the χ parameters in a non-empirical way through a series of fragment molecular orbital (FMO) calculations. As a challenging test, we have performed the DPD simulations using the FMO-based χ parameters for a mixture of 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) and water. The structures of both membrane and vesicle were formed successfully. The calculated structural parameters of membrane were in good agreement with experimental results.

Stromgren photometry of A-stars - A test of physical parameter determination

NASA Astrophysics Data System (ADS)

Torra, J.; Figueras, F.; Jordi, C.; Rossello, G.

1990-08-01

By use of known published values for Teff, log g, and Mv, a check on a procedure (Figueras et al, 1990) for determining the physical parameters of A v-type stars from Stromgren photometry has been performed. External errors for the calculated physical parameters have been obtained.

Measurements and calculations of H2-broadening and shift parameters of water vapour transitions of the ν1 + ν2 + ν3 band

NASA Astrophysics Data System (ADS)

Petrova, T. M.; Solodov, A. M.; Solodov, A. A.; Deichuli, V. M.; Starikov, V. I.

2018-05-01

The water vapour line broadening and shifting for 97 lines in the ν1 + ν2 + ν3 band induced by hydrogen pressure are measured with Bruker IFS 125 HR FTIR spectrometer. The measurements were performed at room temperature, at the spectral resolution of 0.01 cm-1 and in a wide pressure range of H2. The calculations of the broadening γ and shift δ coefficients were performed in the semi-classical method framework with use of an effective vibrationally depended interaction potential. Two potential parameters were optimised to improve the quality of calculations. Good agreements with measured broadening coefficients were achieved. The comparison of calculated broadening coefficients γ with the previous measurements is discussed. The analytical expressions that reproduce these coefficients for rotational, ν2, ν1, and ν3 vibrational bands are presented.

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

NASA Astrophysics Data System (ADS)

Hudson, Brian D.; George, Ashley R.; Ford, Martyn G.; Livingstone, David J.

1992-04-01

Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.

A numerical study of the effects of design parameters on the acoustics noise of a high efficiency propeller

NASA Astrophysics Data System (ADS)

Yang, Liu; Huang, Jun; Yi, Mingxu; Zhang, Chaopu; Xiao, Qian

2017-11-01

A numerical study of a high efficiency propeller in the aerodynamic noise generation is carried out. Based on RANS, three-dimensional numerical simulation is performed to obtain the aerodynamic performance of the propeller. The result of the aerodynamic analysis is given as input of the acoustic calculation. The sound is calculated using the Farassat 1A, which is derived from Ffowcs Williams-Hawkings equation, and compared with the data of wind tunnel. The propeller is modified for noise reduction by changing its geometrical parameters such as diameter, chord width and pitch angle. The trend of variation between aerodynamic analysis data and acoustic calculation result are compared and discussed for different modification tasks. Meaningful conclusions are drawn on the noise reduction of propeller.

On justification of efficient Energy-Force parameters of Hydraulic-excavator main mechanisms

NASA Astrophysics Data System (ADS)

Komissarov, Anatoliy; Lagunova, Yuliya; Shestakov, Viktor; Lukashuk, Olga

2018-03-01

The article formulates requirements for energy-efficient designs of the operational equipment of a hydraulic excavator (its boom, stick and bucket) and defines, for a mechanism of that equipment, a new term “performance characteristic”. The drives of main rotation mechanisms of the equipment are realized by hydraulic actuators (hydraulic cylinders) and transmission (leverage) mechanisms, with the actuators (the cylinders themselves, their pistons and piston rods) also acting as links of the leverage. Those drives are characterized by the complexity of translating mechanical-energy parameters of the actuators into energy parameters of the driven links (a boom, a stick and a bucket). Relations between those parameters depend as much on the types of mechanical characteristics of the hydraulic actuators as on the types of structural schematics of the transmission mechanisms. To assess how energy-force parameters of the driven links change when a typical operation is performed, it was proposed to calculate performance characteristics of the main mechanisms as represented by a set of values of transfer functions, i.e. by functional dependences between driven links and driving links (actuators). Another term “ideal performance characteristic” of a mechanism was introduced. Based on operation-emulating models for the main mechanisms of hydraulic excavators, analytical expressions were derived to calculate kinematic and force transfer functions of the main mechanisms.

Real-time elastography in the evaluation of diffuse thyroid disease: a study based on elastography histogram parameters.

PubMed

Yoon, Jung Hyun; Yoo, Jaeheung; Kim, Eun-Kyung; Moon, Hee Jung; Lee, Hye Sun; Seo, Jae Young; Park, Hye Young; Park, Woon-Ju; Kwak, Jin Young

2014-09-01

The purpose of this study was to evaluate the diagnostic performance of quantitative histogram parameters using real-time tissue elastography (RTE) in the diagnosis of patients with diffuse thyroid disease. One hundred and sixteen patients (mean age, 43.7 ± 10.97 y) who had undergone pre-operative staging ultrasonography and RTE were included. For each patient, 11 parameters were obtained from RTE images, from which the "elastic index" was calculated. Diagnostic performance of the elastic index and that of the 11 parameters on RTE were calculated and compared. Of the 116 patients, 31 had diffuse thyroid disease and 85 had normal thyroid parenchyma. Area under the receiver operating characteristic curve (A(z)) of MEAN (average relative value) elasticity was high (0.737), without significant differences from other elasticity values. Diagnostic performance of the elastic index was higher than the MEAN, A(z) = 0.753, without significance (p = 0.802). In conclusion, RTE using the elastic index was found to have good diagnostic performance and may be useful in the diagnosis and management of patients with diffuse thyroid disease. Copyright © 2014 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

Forecasts of non-Gaussian parameter spaces using Box-Cox transformations

NASA Astrophysics Data System (ADS)

Joachimi, B.; Taylor, A. N.

2011-09-01

Forecasts of statistical constraints on model parameters using the Fisher matrix abound in many fields of astrophysics. The Fisher matrix formalism involves the assumption of Gaussianity in parameter space and hence fails to predict complex features of posterior probability distributions. Combining the standard Fisher matrix with Box-Cox transformations, we propose a novel method that accurately predicts arbitrary posterior shapes. The Box-Cox transformations are applied to parameter space to render it approximately multivariate Gaussian, performing the Fisher matrix calculation on the transformed parameters. We demonstrate that, after the Box-Cox parameters have been determined from an initial likelihood evaluation, the method correctly predicts changes in the posterior when varying various parameters of the experimental setup and the data analysis, with marginally higher computational cost than a standard Fisher matrix calculation. We apply the Box-Cox-Fisher formalism to forecast cosmological parameter constraints by future weak gravitational lensing surveys. The characteristic non-linear degeneracy between matter density parameter and normalization of matter density fluctuations is reproduced for several cases, and the capabilities of breaking this degeneracy by weak-lensing three-point statistics is investigated. Possible applications of Box-Cox transformations of posterior distributions are discussed, including the prospects for performing statistical data analysis steps in the transformed Gaussianized parameter space.

Reliable before-fabrication forecasting of normal and touch mode MEMS capacitive pressure sensor: modeling and simulation

NASA Astrophysics Data System (ADS)

Jindal, Sumit Kumar; Mahajan, Ankush; Raghuwanshi, Sanjeev Kumar

2017-10-01

An analytical model and numerical simulation for the performance of MEMS capacitive pressure sensors in both normal and touch modes is required for expected behavior of the sensor prior to their fabrication. Obtaining such information should be based on a complete analysis of performance parameters such as deflection of diaphragm, change of capacitance when the diaphragm deflects, and sensitivity of the sensor. In the literature, limited work has been carried out on the above-stated issue; moreover, due to approximation factors of polynomials, a tolerance error cannot be overseen. Reliable before-fabrication forecasting requires exact mathematical calculation of the parameters involved. A second-order polynomial equation is calculated mathematically for key performance parameters of both modes. This eliminates the approximation factor, and an exact result can be studied, maintaining high accuracy. The elimination of approximation factors and an approach of exact results are based on a new design parameter (δ) that we propose. The design parameter gives an initial hint to the designers on how the sensor will behave once it is fabricated. The complete work is aided by extensive mathematical detailing of all the parameters involved. Next, we verified our claims using MATLAB® simulation. Since MATLAB® effectively provides the simulation theory for the design approach, more complicated finite element method is not used.

A novel prediction method about single components of analog circuits based on complex field modeling.

PubMed

Zhou, Jingyu; Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments.

Nuclear-size correction to the Lamb shift of one-electron atoms

NASA Astrophysics Data System (ADS)

Yerokhin, Vladimir A.

2011-01-01

The nuclear-size effect on the one-loop self-energy and vacuum polarization is evaluated for the 1s, 2s, 3s, 2p1/2, and 2p3/2 states of hydrogen-like ions. The calculation is performed to all orders in the nuclear binding strength parameter Zα. Detailed comparison is made with previous all-order calculations and calculations based on the expansion in the parameter Zα. Extrapolation of the all-order numerical results obtained toward Z=1 provides results for the radiative nuclear-size effect on the hydrogen Lamb shift.

An analytical method of estimating turbine performance

NASA Technical Reports Server (NTRS)

Kochendorfer, Fred D; Nettles, J Cary

1949-01-01

A method is developed by which the performance of a turbine over a range of operating conditions can be analytically estimated from the blade angles and flow areas. In order to use the method, certain coefficients that determine the weight flow and the friction losses must be approximated. The method is used to calculate the performance of the single-stage turbine of a commercial aircraft gas-turbine engine and the calculated performance is compared with the performance indicated by experimental data. For the turbine of the typical example, the assumed pressure losses and the tuning angles give a calculated performance that represents the trends of the experimental performance with reasonable accuracy. The exact agreement between analytical performance and experimental performance is contingent upon the proper selection of a blading-loss parameter.

Determination of a quantitative parameter to evaluate swimming technique based on the maximal tethered swimming test.

PubMed

Soncin, Rafael; Mezêncio, Bruno; Ferreira, Jacielle Carolina; Rodrigues, Sara Andrade; Huebner, Rudolf; Serrão, Julio Cerca; Szmuchrowski, Leszek

2017-06-01

The aim of this study was to propose a new force parameter, associated with swimmers' technique and performance. Twelve swimmers performed five repetitions of 25 m sprint crawl and a tethered swimming test with maximal effort. The parameters calculated were: the mean swimming velocity for crawl sprint, the mean propulsive force of the tethered swimming test as well as an oscillation parameter calculated from force fluctuation. The oscillation parameter evaluates the force variation around the mean force during the tethered test as a measure of swimming technique. Two parameters showed significant correlations with swimming velocity: the mean force during the tethered swimming (r = 0.85) and the product of the mean force square root and the oscillation (r = 0.86). However, the intercept coefficient was significantly different from zero only for the mean force, suggesting that although the correlation coefficient of the parameters was similar, part of the mean velocity magnitude that was not associated with the mean force was associated with the product of the mean force square root and the oscillation. Thus, force fluctuation during tethered swimming can be used as a quantitative index of swimmers' technique.

Anisotropy of the angular distribution of fission fragments in heavy-ion fusion-fission reactions: The influence of the level-density parameter and the neck thickness

NASA Astrophysics Data System (ADS)

Naderi, D.; Pahlavani, M. R.; Alavi, S. A.

2013-05-01

Using the Langevin dynamical approach, the neutron multiplicity and the anisotropy of angular distribution of fission fragments in heavy ion fusion-fission reactions were calculated. We applied one- and two-dimensional Langevin equations to study the decay of a hot excited compound nucleus. The influence of the level-density parameter on neutron multiplicity and anisotropy of angular distribution of fission fragments was investigated. We used the level-density parameter based on the liquid drop model with two different values of the Bartel approach and Pomorska approach. Our calculations show that the anisotropy and neutron multiplicity are affected by level-density parameter and neck thickness. The calculations were performed on the 16O+208Pb and 20Ne+209Bi reactions. Obtained results in the case of the two-dimensional Langevin with a level-density parameter based on Bartel and co-workers approach are in better agreement with experimental data.

A baroclinic quasigeostrophic open ocean model

NASA Technical Reports Server (NTRS)

Miller, R. N.; Robinson, A. R.; Haidvogel, D. B.

1983-01-01

A baroclinic quasigeostrophic open ocean model is presented, calibrated by a series of test problems, and demonstrated to be feasible and efficient for application to realistic mid-oceanic mesoscale eddy flow regimes. Two methods of treating the depth dependence of the flow, a finite difference method and a collocation method, are tested and intercompared. Sample Rossby wave calculations with and without advection are performed with constant stratification and two levels of nonlinearity, one weaker than and one typical of real ocean flows. Using exact analytical solutions for comparison, the accuracy and efficiency of the model is tabulated as a function of the computational parameters and stability limits set; typically, errors were controlled between 1 percent and 10 percent RMS after two wave periods. Further Rossby wave tests with realistic stratification and wave parameters chosen to mimic real ocean conditions were performed to determine computational parameters for use with real and simulated data. Finally, a prototype calculation with quasiturbulent simulated data was performed successfully, which demonstrates the practicality of the model for scientific use.

Two years of on-orbit gallium arsenide performance from the LIPS solar cell panel experiment

NASA Technical Reports Server (NTRS)

Francis, R. W.; Betz, F. E.

1985-01-01

The LIPS on-orbit performance of the gallium arsenide panel experiment was analyzed from flight operation telemetry data. Algorithms were developed to calculate the daily maximum power and associated solar array parameters by two independent methods. The first technique utilizes a least mean square polynomial fit to the power curve obtained with intensity and temperature corrected currents and voltages; whereas, the second incorporates an empirical expression for fill factor based on an open circuit voltage and the calculated series resistance. Maximum power, fill factor, open circuit voltage, short circuit current and series resistance of the solar cell array are examined as a function of flight time. Trends are analyzed with respect to possible mechanisms which may affect successive periods of output power during 2 years of flight operation. Degradation factors responsible for the on-orbit performance characteristics of gallium arsenide are discussed in relation to the calculated solar cell parameters. Performance trends and the potential degradation mechanisms are correlated with existing laboratory and flight data on both gallium arsenide and silicon solar cells for similar environments.

Performance Test Data Analysis of Scintillation Cameras

NASA Astrophysics Data System (ADS)

Demirkaya, Omer; Mazrou, Refaat Al

2007-10-01

In this paper, we present a set of image analysis tools to calculate the performance parameters of gamma camera systems from test data acquired according to the National Electrical Manufacturers Association NU 1-2001 guidelines. The calculation methods are either completely automated or require minimal user interaction; minimizing potential human errors. The developed methods are robust with respect to varying conditions under which these tests may be performed. The core algorithms have been validated for accuracy. They have been extensively tested on images acquired by the gamma cameras from different vendors. All the algorithms are incorporated into a graphical user interface that provides a convenient way to process the data and report the results. The entire application has been developed in MATLAB programming environment and is compiled to run as a stand-alone program. The developed image analysis tools provide an automated, convenient and accurate means to calculate the performance parameters of gamma cameras and SPECT systems. The developed application is available upon request for personal or non-commercial uses. The results of this study have been partially presented in Society of Nuclear Medicine Annual meeting as an InfoSNM presentation.

Fuzzy Performance between Surface Fitting and Energy Distribution in Turbulence Runner

PubMed Central

Liang, Zhongwei; Liu, Xiaochu; Ye, Bangyan; Brauwer, Richard Kars

2012-01-01

Because the application of surface fitting algorithms exerts a considerable fuzzy influence on the mathematical features of kinetic energy distribution, their relation mechanism in different external conditional parameters must be quantitatively analyzed. Through determining the kinetic energy value of each selected representative position coordinate point by calculating kinetic energy parameters, several typical algorithms of complicated surface fitting are applied for constructing microkinetic energy distribution surface models in the objective turbulence runner with those obtained kinetic energy values. On the base of calculating the newly proposed mathematical features, we construct fuzzy evaluation data sequence and present a new three-dimensional fuzzy quantitative evaluation method; then the value change tendencies of kinetic energy distribution surface features can be clearly quantified, and the fuzzy performance mechanism discipline between the performance results of surface fitting algorithms, the spatial features of turbulence kinetic energy distribution surface, and their respective environmental parameter conditions can be quantitatively analyzed in detail, which results in the acquirement of final conclusions concerning the inherent turbulence kinetic energy distribution performance mechanism and its mathematical relation. A further turbulence energy quantitative study can be ensured. PMID:23213287

SU-E-T-405: Evaluation of the Raystation Electron Monte Carlo Algorithm for Varian Linear Accelerators

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

Sansourekidou, P; Allen, C

2015-06-15

Purpose: To evaluate the Raystation v4.51 Electron Monte Carlo algorithm for Varian Trilogy, IX and 2100 series linear accelerators and commission for clinical use. Methods: Seventy two water and forty air scans were acquired with a water tank in the form of profiles and depth doses, as requested by vendor. Data was imported into Rayphysics beam modeling module. Energy spectrum was modeled using seven parameters. Contamination photons were modeled using five parameters. Source phase space was modeled using six parameters. Calculations were performed in clinical version 4.51 and percent depth dose curves and profiles were extracted to be compared tomore » water tank measurements. Sensitivity tests were performed for all parameters. Grid size and particle histories were evaluated per energy for statistical uncertainty performance. Results: Model accuracy for air profiles is poor in the shoulder and penumbra region. However, model accuracy for water scans is acceptable. All energies and cones are within 2%/2mm for 90% of the points evaluated. Source phase space parameters have a cumulative effect. To achieve distributions with satisfactory smoothness level a 0.1cm grid and 3,000,000 particle histories were used for commissioning calculations. Calculation time was approximately 3 hours per energy. Conclusion: Raystation electron Monte Carlo is acceptable for clinical use for the Varian accelerators listed. Results are inferior to Elekta Electron Monte Carlo modeling. Known issues were reported to Raysearch and will be resolved in upcoming releases. Auto-modeling is limited to open cone depth dose curves and needs expansion.« less

Interrelated Dimensional Chains in Predicting Accuracy of Turbine Wheel Assembly Parameters

NASA Astrophysics Data System (ADS)

Yanyukina, M. V.; Bolotov, M. A.; Ruzanov, N. V.

2018-03-01

The working capacity of any device primarily depends on the assembly accuracy which, in its turn, is determined by the quality of each part manufactured, i.e., the degree of conformity between final geometrical parameters and the set ones. However, the assembly accuracy depends not only on a qualitative manufacturing process but also on the assembly process correctness. In this connection, there were preliminary calculations of assembly stages in terms of conformity to real geometrical parameters with their permissible values. This task is performed by means of the calculation of dimensional chains. The calculation of interrelated dimensional chains in the aircraft industry requires particular attention. The article considers the issues of dimensional chain calculation modelling by the example of the turbine wheel assembly process. The authors described the solution algorithm in terms of mathematical statistics implemented in Matlab. The paper demonstrated the results of a dimensional chain calculation for a turbine wheel in relation to the draw of turbine blades to the shroud ring diameter. Besides, the article provides the information on the influence of a geometrical parameter tolerance for the dimensional chain link elements on a closing one.

Calibration of a complex activated sludge model for the full-scale wastewater treatment plant.

PubMed

Liwarska-Bizukojc, Ewa; Olejnik, Dorota; Biernacki, Rafal; Ledakowicz, Stanislaw

2011-08-01

In this study, the results of the calibration of the complex activated sludge model implemented in BioWin software for the full-scale wastewater treatment plant are presented. Within the calibration of the model, sensitivity analysis of its parameters and the fractions of carbonaceous substrate were performed. In the steady-state and dynamic calibrations, a successful agreement between the measured and simulated values of the output variables was achieved. Sensitivity analysis revealed that upon the calculations of normalized sensitivity coefficient (S(i,j)) 17 (steady-state) or 19 (dynamic conditions) kinetic and stoichiometric parameters are sensitive. Most of them are associated with growth and decay of ordinary heterotrophic organisms and phosphorus accumulating organisms. The rankings of ten most sensitive parameters established on the basis of the calculations of the mean square sensitivity measure (δ(msqr)j) indicate that irrespective of the fact, whether the steady-state or dynamic calibration was performed, there is an agreement in the sensitivity of parameters.

Dynamics and Thermodynamics of Quantum Crystals Near the Instability Point in the Self-Consistent Phonon Theory

DTIC Science & Technology

2001-01-01

Buckingham (B), Lennard - Jones (LI ) and Morse (M) potential energy parameters of solid helium and neon calculated with the help of experimental data for the...Using the values of potential energy parameters given in Table 1 for the Buckingham (Eq.(3)), Lennard - Jones (Eq.(4)) and the Morse (Eq.(5)) s.c...calculations are performed in terms of the (expm) Buckingham, the (n,m) Lennard - Jones and the (expexp) Morse self-consistent potentials as

Parameter Calculation Technique for the Waste Treatment Facilities Using Naturally-Aerated Blocks in the Bog Ecosystems

NASA Astrophysics Data System (ADS)

Akhmed-Ogly, K. V.; Savichev, O. G.; Tokarenko, O. G.; Pasechnik, E. Yu; Reshetko, M. V.; Nalivajko, N. G.; Vlasova, M. V.

2014-08-01

Technique for the domestic wastewater treatment in the small residential areas and oil and gas facilities of the natural and man-made systems including a settling tank for mechanical treatment and a biological pond with peat substrate and bog vegetation for biological treatment has been substantiated. Technique for parameters calculation of the similar natural and man-made systems has been developed. It was proven that effective treatment of wastewater can be performed in Siberia all year round.

Software and Hardware System for Fast Processes Study When Preparing Foundation Beds of Oil and Gas Facilities

NASA Astrophysics Data System (ADS)

Gruzin, A. V.; Gruzin, V. V.; Shalay, V. V.

2018-04-01

Analysis of existing technologies for preparing foundation beds of oil and gas buildings and structures has revealed the lack of reasoned recommendations on the selection of rational technical and technological parameters of compaction. To study the nature of the dynamics of fast processes during compaction of foundation beds of oil and gas facilities, a specialized software and hardware system was developed. The method of calculating the basic technical parameters of the equipment for recording fast processes is presented, as well as the algorithm for processing the experimental data. The performed preliminary studies confirmed the accuracy of the decisions made and the calculations performed.

Estimated critical conditions for UO[sub 2]F[sub 2]--H[sub 2]O systems in fully water-reflected spherical geometry

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

Jordan, W.C.; Turner, J.C.

1992-12-01

The purpose of this report is to document reference calculations performed using the SCALE-4.0 code system to determine the critical parameters of UO[sub 2]F[sub 2]-H[sub 2]O spheres. The calculations are an extension of those documented in ORNL/CSD/TM-284. Specifically, the data for low-enriched UO[sub 2]F[sub 2]-H[sub 2]O spheres have been extended to highly enriched uranium. These calculations, together with those reported in ORNL/CSD/TM-284, provide a consistent set of critical parameters (k[sub [infinity

Design Optimization Programmable Calculators versus Campus Computers.

ERIC Educational Resources Information Center

Savage, Michael

1982-01-01

A hypothetical design optimization problem and technical information on the three design parameters are presented. Although this nested iteration problem can be solved on a computer (flow diagram provided), this article suggests that several hand held calculators can be used to perform the same design iteration. (SK)

Three-dimensional biofilm structure quantification.

PubMed

Beyenal, Haluk; Donovan, Conrad; Lewandowski, Zbigniew; Harkin, Gary

2004-12-01

Quantitative parameters describing biofilm physical structure have been extracted from three-dimensional confocal laser scanning microscopy images and used to compare biofilm structures, monitor biofilm development, and quantify environmental factors affecting biofilm structure. Researchers have previously used biovolume, volume to surface ratio, roughness coefficient, and mean and maximum thicknesses to compare biofilm structures. The selection of these parameters is dependent on the availability of software to perform calculations. We believe it is necessary to develop more comprehensive parameters to describe heterogeneous biofilm morphology in three dimensions. This research presents parameters describing three-dimensional biofilm heterogeneity, size, and morphology of biomass calculated from confocal laser scanning microscopy images. This study extends previous work which extracted quantitative parameters regarding morphological features from two-dimensional biofilm images to three-dimensional biofilm images. We describe two types of parameters: (1) textural parameters showing microscale heterogeneity of biofilms and (2) volumetric parameters describing size and morphology of biomass. The three-dimensional features presented are average (ADD) and maximum diffusion distances (MDD), fractal dimension, average run lengths (in X, Y and Z directions), aspect ratio, textural entropy, energy and homogeneity. We discuss the meaning of each parameter and present the calculations in detail. The developed algorithms, including automatic thresholding, are implemented in software as MATLAB programs which will be available at site prior to publication of the paper.

Two-dimensional and Doppler echocardiographic findings in healthy non-sedated red-eared slider terrapins (Trachemys scripta elegans).

PubMed

Poser, H; Russello, G; Zanella, A; Bellini, L; Gelli, D

2011-12-01

Echocardiographic evaluation was performed in six healthy young adult non-sedated terrapins (Trachemys scripta elegans). The best imaging quality was obtained through the right cervical window. Base-apex inflow and outflow views were recorded, ventricular size, ventricular wall thickness and ventricular outflow tract were measured, and fractional shortening was calculated. Pulsed-wave Doppler interrogation enabled the diastolic biphasic atrio-ventricular flow and the systolic ventricular outflow patterns to be recorded. The following Doppler-derived functional parameters were calculated: early diastolic (E) and late diastolic (A) wave peak velocities, E/A ratio, ventricular outflow systolic peak and mean velocities and gradients, Velocity-Time Integral, acceleration and deceleration times, and Ejection Time. For each parameter the mean, standard deviation and 95% confidence interval were calculated. Echocardiography resulted as a useful and easy-to-perform diagnostic tool in this poorly known species that presents difficulties during evaluation.

BIREFRINGENT FILTER MODEL

NASA Technical Reports Server (NTRS)

Cross, P. L.

1994-01-01

Birefringent filters are often used as line-narrowing components in solid state lasers. The Birefringent Filter Model program generates a stand-alone model of a birefringent filter for use in designing and analyzing a birefringent filter. It was originally developed to aid in the design of solid state lasers to be used on aircraft or spacecraft to perform remote sensing of the atmosphere. The model is general enough to allow the user to address problems such as temperature stability requirements, manufacturing tolerances, and alignment tolerances. The input parameters for the program are divided into 7 groups: 1) general parameters which refer to all elements of the filter; 2) wavelength related parameters; 3) filter, coating and orientation parameters; 4) input ray parameters; 5) output device specifications; 6) component related parameters; and 7) transmission profile parameters. The program can analyze a birefringent filter with up to 12 different components, and can calculate the transmission and summary parameters for multiple passes as well as a single pass through the filter. The Jones matrix, which is calculated from the input parameters of Groups 1 through 4, is used to calculate the transmission. Output files containing the calculated transmission or the calculated Jones' matrix as a function of wavelength can be created. These output files can then be used as inputs for user written programs. For example, to plot the transmission or to calculate the eigen-transmittances and the corresponding eigen-polarizations for the Jones' matrix, write the appropriate data to a file. The Birefringent Filter Model is written in Microsoft FORTRAN 2.0. The program format is interactive. It was developed on an IBM PC XT equipped with an 8087 math coprocessor, and has a central memory requirement of approximately 154K. Since Microsoft FORTRAN 2.0 does not support complex arithmetic, matrix routines for addition, subtraction, and multiplication of complex, double precision variables are included. The Birefringent Filter Model was written in 1987.

A Novel Prediction Method about Single Components of Analog Circuits Based on Complex Field Modeling

PubMed Central

Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments. PMID:25147853

Investigation of two and three parameter equations of state for cryogenic fluids

NASA Technical Reports Server (NTRS)

Jenkins, Susan L.; Majumdar, Alok K.; Hendricks, Robert C.

1990-01-01

Two-phase flows are a common occurrence in cryogenic engines and an accurate evaluation of the heat-transfer coefficient in two-phase flow is of significant importance in their analysis and design. The thermodynamic equation of state plays a key role in calculating the heat transfer coefficient which is a function of thermodynamic and thermophysical properties. An investigation has been performed to study the performance of two- and three-parameter equations of state to calculate the compressibility factor of cryogenic fluids along the saturation loci. The two-parameter equations considered here are van der Waals and Redlich-Kwong equations of state. The three-parameter equation represented here is the generalized Benedict-Webb-Rubin (BWR) equation of Lee and Kesler. Results have been compared with the modified BWR equation of Bender and the extended BWR equations of Stewart. Seven cryogenic fluids have been tested; oxygen, hydrogen, helium, nitrogen, argon, neon, and air. The performance of the generalized BWR equation is poor for hydrogen and helium. The van der Waals equation is found to be inaccurate for air near the critical point. For helium, all three equations of state become inaccurate near the critical point.

Ice Accretion and Performance Degradation Calculations with LEWICE/NS

NASA Technical Reports Server (NTRS)

Potapczuk, Mark G.; Al-Khalil, Kamel M.; Velazquez, Matthew T.

1993-01-01

The LEWICE ice accretion computer code has been extended to include the solution of the two-dimensional Navier-Stokes equations. The code is modular and contains separate stand-alone program elements that create a grid, calculate the flow field parameters, calculate the droplet trajectory paths, determine the amount of ice growth, calculate aeroperformance changes, and plot results. The new elements of the code are described. Calculated results are compared to experiment for several cases, including both ice shape and drag rise.

Calculating High Speed Centrifugal Compressor Performance from Averaged Measurements

NASA Astrophysics Data System (ADS)

Lou, Fangyuan; Fleming, Ryan; Key, Nicole L.

2012-12-01

To improve the understanding of high performance centrifugal compressors found in modern aircraft engines, the aerodynamics through these machines must be experimentally studied. To accurately capture the complex flow phenomena through these devices, research facilities that can accurately simulate these flows are necessary. One such facility has been recently developed, and it is used in this paper to explore the effects of averaging total pressure and total temperature measurements to calculate compressor performance. Different averaging techniques (including area averaging, mass averaging, and work averaging) have been applied to the data. Results show that there is a negligible difference in both the calculated total pressure ratio and efficiency for the different techniques employed. However, the uncertainty in the performance parameters calculated with the different averaging techniques is significantly different, with area averaging providing the least uncertainty.

Microbial Communities Model Parameter Calculation for TSPA/SR

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

D. Jolley

2001-07-16

This calculation has several purposes. First the calculation reduces the information contained in ''Committed Materials in Repository Drifts'' (BSC 2001a) to useable parameters required as input to MING V1.O (CRWMS M&O 1998, CSCI 30018 V1.O) for calculation of the effects of potential in-drift microbial communities as part of the microbial communities model. The calculation is intended to replace the parameters found in Attachment II of the current In-Drift Microbial Communities Model revision (CRWMS M&O 2000c) with the exception of Section 11-5.3. Second, this calculation provides the information necessary to supercede the following DTN: M09909SPAMING1.003 and replace it with a newmore » qualified dataset (see Table 6.2-1). The purpose of this calculation is to create the revised qualified parameter input for MING that will allow {Delta}G (Gibbs Free Energy) to be corrected for long-term changes to the temperature of the near-field environment. Calculated herein are the quadratic or second order regression relationships that are used in the energy limiting calculations to potential growth of microbial communities in the in-drift geochemical environment. Third, the calculation performs an impact review of a new DTN: M00012MAJIONIS.000 that is intended to replace the currently cited DTN: GS9809083 12322.008 for water chemistry data used in the current ''In-Drift Microbial Communities Model'' revision (CRWMS M&O 2000c). Finally, the calculation updates the material lifetimes reported on Table 32 in section 6.5.2.3 of the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000c) based on the inputs reported in BSC (2001a). Changes include adding new specified materials and updating old materials information that has changed.« less

Energy Efficient and Stable Weight Based Clustering for Mobile Ad Hoc Networks

NASA Astrophysics Data System (ADS)

Bouk, Safdar H.; Sasase, Iwao

Recently several weighted clustering algorithms have been proposed, however, to the best of our knowledge; there is none that propagates weights to other nodes without weight message for leader election, normalizes node parameters and considers neighboring node parameters to calculate node weights. In this paper, we propose an Energy Efficient and Stable Weight Based Clustering (EE-SWBC) algorithm that elects cluster heads without sending any additional weight message. It propagates node parameters to its neighbors through neighbor discovery message (HELLO Message) and stores these parameters in neighborhood list. Each node normalizes parameters and efficiently calculates its own weight and the weights of neighboring nodes from that neighborhood table using Grey Decision Method (GDM). GDM finds the ideal solution (best node parameters in neighborhood list) and calculates node weights in comparison to the ideal solution. The node(s) with maximum weight (parameters closer to the ideal solution) are elected as cluster heads. In result, EE-SWBC fairly selects potential nodes with parameters closer to ideal solution with less overhead. Different performance metrics of EE-SWBC and Distributed Weighted Clustering Algorithm (DWCA) are compared through simulations. The simulation results show that EE-SWBC maintains fewer average numbers of stable clusters with minimum overhead, less energy consumption and fewer changes in cluster structure within network compared to DWCA.

Theoretical research on the spin-Hamiltonian parameters of the rhombic W5+ centers in CaWO4:Y3+ crystal

NASA Astrophysics Data System (ADS)

Mei, Yang; Wei, Cheng-Fu; Zheng, Wen-Chen

2016-02-01

Detailed theoretical calculations for the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic W5+ center in CaWO4:Y3+ crystal are performed by using the high-order perturbation formulas for d1 ions in rhombic tetrahedral clusters with the ground state |dz2>. These formulas consist of the contributions from two mechanisms, the crystal-field (CF) mechanism connected with CF excited states in the vastly-used CF theory and the frequently-neglected charge-transfer (CT) mechanism related to CT excited states. The calculated results agree well with the experimental values. The calculations indicate that for W5+ ion (or other high valence state dn ions) in crystals, the model calculations of spin-Hamiltonian parameters should take both the CF and CT mechanisms into account. The signs of hyperfine structure constants Ai are suggested and the forming (or defect model) of rhombic W5+ center in CaWO4:Y3+ crystal is confirmed from the calculations.

The Effect of Roughness Model on Scattering Properties of Ice Crystals.

NASA Technical Reports Server (NTRS)

Geogdzhayev, Igor V.; Van Diedenhoven, Bastiaan

2016-01-01

We compare stochastic models of microscale surface roughness assuming uniform and Weibull distributions of crystal facet tilt angles to calculate scattering by roughened hexagonal ice crystals using the geometric optics (GO) approximation. Both distributions are determined by similar roughness parameters, while the Weibull model depends on the additional shape parameter. Calculations were performed for two visible wavelengths (864 nm and 410 nm) for roughness values between 0.2 and 0.7 and Weibull shape parameters between 0 and 1.0 for crystals with aspect ratios of 0.21, 1 and 4.8. For this range of parameters we find that, for a given roughness level, varying the Weibull shape parameter can change the asymmetry parameter by up to about 0.05. The largest effect of the shape parameter variation on the phase function is found in the backscattering region, while the degree of linear polarization is most affected at the side-scattering angles. For high roughness, scattering properties calculated using the uniform and Weibull models are in relatively close agreement for a given roughness parameter, especially when a Weibull shape parameter of 0.75 is used. For smaller roughness values, a shape parameter close to unity provides a better agreement. Notable differences are observed in the phase function over the scattering angle range from 5deg to 20deg, where the uniform roughness model produces a plateau while the Weibull model does not.

Proposed design class of grazing incidence echelle spectrometers - Critical analysis and reevaluation

NASA Technical Reports Server (NTRS)

Hettrick, M. C.; Jelinsky, P.; Bowyer, S.; Malina, R. F.

1984-01-01

The class of miltibounce grazing spectrometers proposed by Cash (1982) and by McClintock and Cash (1982) is analyzed, and performance values significantly lower than asserted by these authors are found. Ray tracing calculations used to examine the design parameters given in the above papers are reported, as is the efficiency which results from use of accepted reflectance data. Several schemes which can improve some of the performance parameters are indicated.

Quantitative application of sigma metrics in medical biochemistry.

PubMed

Nanda, Sunil Kumar; Ray, Lopamudra

2013-12-01

Laboratory errors are result of a poorly designed quality system in the laboratory. Six Sigma is an error reduction methodology that has been successfully applied at Motorola and General Electric. Sigma (σ) is the mathematical symbol for standard deviation (SD). Sigma methodology can be applied wherever an outcome of a process has to be measured. A poor outcome is counted as an error or defect. This is quantified as defects per million (DPM). A six sigma process is one in which 99.999666% of the products manufactured are statistically expected to be free of defects. Six sigma concentrates, on regulating a process to 6 SDs, represents 3.4 DPM (defects per million) opportunities. It can be inferred that as sigma increases, the consistency and steadiness of the test improves, thereby reducing the operating costs. We aimed to gauge performance of our laboratory parameters by sigma metrics. Evaluation of sigma metrics in interpretation of parameter performance in clinical biochemistry. The six month internal QC (October 2012 to march 2013) and EQAS (external quality assurance scheme) were extracted for the parameters-Glucose, Urea, Creatinine, Total Bilirubin, Total Protein, Albumin, Uric acid, Total Cholesterol, Triglycerides, Chloride, SGOT, SGPT and ALP. Coefficient of variance (CV) were calculated from internal QC for these parameters. Percentage bias for these parameters was calculated from the EQAS. Total allowable errors were followed as per Clinical Laboratory Improvement Amendments (CLIA) guidelines. Sigma metrics were calculated from CV, percentage bias and total allowable error for the above mentioned parameters. For parameters - Total bilirubin, uric acid, SGOT, SGPT and ALP, the sigma values were found to be more than 6. For parameters - glucose, Creatinine, triglycerides, urea, the sigma values were found to be between 3 to 6. For parameters - total protein, albumin, cholesterol and chloride, the sigma values were found to be less than 3. ALP was the best performer when it was gauzed on the sigma scale, with a sigma metrics value of 8.4 and chloride had the least sigma metrics value of 1.4.

What Do Eye Gaze Metrics Tell Us about Motor Imagery?

PubMed

Poiroux, Elodie; Cavaro-Ménard, Christine; Leruez, Stéphanie; Lemée, Jean Michel; Richard, Isabelle; Dinomais, Mickael

2015-01-01

Many of the brain structures involved in performing real movements also have increased activity during imagined movements or during motor observation, and this could be the neural substrate underlying the effects of motor imagery in motor learning or motor rehabilitation. In the absence of any objective physiological method of measurement, it is currently impossible to be sure that the patient is indeed performing the task as instructed. Eye gaze recording during a motor imagery task could be a possible way to "spy" on the activity an individual is really engaged in. The aim of the present study was to compare the pattern of eye movement metrics during motor observation, visual and kinesthetic motor imagery (VI, KI), target fixation, and mental calculation. Twenty-two healthy subjects (16 females and 6 males), were required to perform tests in five conditions using imagery in the Box and Block Test tasks following the procedure described by Liepert et al. Eye movements were analysed by a non-invasive oculometric measure (SMI RED250 system). Two parameters describing gaze pattern were calculated: the index of ocular mobility (saccade duration over saccade + fixation duration) and the number of midline crossings (i.e. the number of times the subjects gaze crossed the midline of the screen when performing the different tasks). Both parameters were significantly different between visual imagery and kinesthesic imagery, visual imagery and mental calculation, and visual imagery and target fixation. For the first time we were able to show that eye movement patterns are different during VI and KI tasks. Our results suggest gaze metric parameters could be used as an objective unobtrusive approach to assess engagement in a motor imagery task. Further studies should define how oculomotor parameters could be used as an indicator of the rehabilitation task a patient is engaged in.

BASIC Programming In Water And Wastewater Analysis

NASA Technical Reports Server (NTRS)

Dreschel, Thomas

1988-01-01

Collection of computer programs assembled for use in water-analysis laboratories. First program calculates quality-control parameters used in routine water analysis. Second calculates line of best fit for standard concentrations and absorbances entered. Third calculates specific conductance from conductivity measurement and temperature at which measurement taken. Fourth calculates any one of four types of residue measured in water. Fifth, sixth, and seventh calculate results of titrations commonly performed on water samples. Eighth converts measurements, to actual dissolved-oxygen concentration using oxygen-saturation values for fresh and salt water. Ninth and tenth perform calculations of two other common titrimetric analyses. Eleventh calculates oil and grease residue from water sample. Last two use spectro-photometric measurements of absorbance at different wavelengths and residue measurements. Programs included in collection written for Hewlett-Packard 2647F in H-P BASIC.

Numerical Simulation of Measurements during the Reactor Physical Startup at Unit 3 of Rostov NPP

NASA Astrophysics Data System (ADS)

Tereshonok, V. A.; Kryakvin, L. V.; Pitilimov, V. A.; Karpov, S. A.; Kulikov, V. I.; Zhylmaganbetov, N. M.; Kavun, O. Yu.; Popykin, A. I.; Shevchenko, R. A.; Shevchenko, S. A.; Semenova, T. V.

2017-12-01

The results of numerical calculations and measurements of some reactor parameters during the physical startup tests at unit 3 of Rostov NPP are presented. The following parameters are considered: the critical boron acid concentration and the currents from ionization chambers (IC) during the scram system efficiency evaluation. The scram system efficiency was determined using the inverse point kinetics equation with the measured and simulated IC currents. The results of steady-state calculations of relative power distribution and efficiency of the scram system and separate groups of control rods of the control and protection system are also presented. The calculations are performed using several codes, including precision ones.

The microwave properties of composites including lightweight core-shell ellipsoids

NASA Astrophysics Data System (ADS)

Yuan, Liming; Xu, Yonggang; Dai, Fei; Liao, Yi; Zhang, Deyuan

2016-12-01

In order to study the microwave properties of suspensions including lightweight core-shell ellipsoids, the calculation formula was obtained by substituting an equivalent ellipsoid for the original core-shell ellipsoid. Simulations for Fe-coated diatomite/paraffin suspensions were performed. Results reveal that the calculated results fitted the measured results very well when the inclusion concentration was no more than 15 vol%, but there was an obvious deviation when the inclusion concentration reached 24 vol%. By comparisons, the formula for less diluted suspensions was more suitable for calculating the electromagnetic parameter of suspensions especially when the ratio was smaller between the electromagnetic parameter of the inclusion and that of the host medium.

Mathematical Model for a Simplified Calculation of the Input Momentum Coefficient for AFC Purposes

NASA Astrophysics Data System (ADS)

Hirsch, Damian; Gharib, Morteza

2016-11-01

Active Flow Control (AFC) is an emerging technology which aims at enhancing the aerodynamic performance of flight vehicles (i.e., to save fuel). A viable AFC system must consider the limited resources available on a plane for attaining performance goals. A higher performance goal (i.e., airplane incremental lift) demands a higher input fluidic requirement (i.e., mass flow rate). Therefore, the key requirement for a successful and practical design is to minimize power input while maximizing performance to achieve design targets. One of the most used design parameters is the input momentum coefficient Cμ. The difficulty associated with Cμ lies in obtaining the parameters for its calculation. In the literature two main approaches can be found, which both have their own disadvantages (assumptions, difficult measurements). A new, much simpler calculation approach will be presented that is based on a mathematical model that can be applied to most jet designs (i.e., steady or sweeping jets). The model-incorporated assumptions will be justified theoretically as well as experimentally. Furthermore, the model's capabilities are exploited to give new insight to the AFC technology and its physical limitations. Supported by Boeing.

Numerical studies on sizing/ rating of plate fin heat exchangers for a modified Claude cycle based helium liquefier/ refrigerator

NASA Astrophysics Data System (ADS)

Goyal, M.; Chakravarty, A.; Atrey, M. D.

2017-02-01

Performance of modern helium refrigeration/ liquefaction systems depends significantly on the effectiveness of heat exchangers. Generally, compact plate fin heat exchangers (PFHE) having very high effectiveness (>0.95) are used in such systems. Apart from basic fluid film resistances, various secondary parameters influence the sizing/ rating of these heat exchangers. In the present paper, sizing calculations are performed, using in-house developed numerical models/ codes, for a set of high effectiveness PFHE for a modified Claude cycle based helium liquefier/ refrigerator operating in the refrigeration mode without liquid nitrogen (LN2) pre-cooling. The combined effects of secondary parameters like axial heat conduction through the heat exchanger metal matrix, parasitic heat in-leak from surroundings and variation in the fluid/ metal properties are taken care of in the sizing calculation. Numerical studies are carried out to predict the off-design performance of the PFHEs in the refrigeration mode with LN2 pre-cooling. Iterative process cycle calculations are also carried out to obtain the inlet/ exit state points of the heat exchangers.

Validation of the new code package APOLLO2.8 for accurate PWR neutronics calculations

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

Santamarina, A.; Bernard, D.; Blaise, P.

2013-07-01

This paper summarizes the Qualification work performed to demonstrate the accuracy of the new APOLLO2.S/SHEM-MOC package based on JEFF3.1.1 nuclear data file for the prediction of PWR neutronics parameters. This experimental validation is based on PWR mock-up critical experiments performed in the EOLE/MINERVE zero-power reactors and on P.I. Es on spent fuel assemblies from the French PWRs. The Calculation-Experiment comparison for the main design parameters is presented: reactivity of UOX and MOX lattices, depletion calculation and fuel inventory, reactivity loss with burnup, pin-by-pin power maps, Doppler coefficient, Moderator Temperature Coefficient, Void coefficient, UO{sub 2}-Gd{sub 2}O{sub 3} poisoning worth, Efficiency ofmore » Ag-In-Cd and B4C control rods, Reflector Saving for both standard 2-cm baffle and GEN3 advanced thick SS reflector. From this qualification process, calculation biases and associated uncertainties are derived. This code package APOLLO2.8 is already implemented in the ARCADIA new AREVA calculation chain for core physics and is currently under implementation in the future neutronics package of the French utility Electricite de France. (authors)« less

Relationship between masticatory performance using a gummy jelly and masticatory movement.

PubMed

Uesugi, Hanako; Shiga, Hiroshi

2017-10-01

The purpose of this study was to clarify the relationship between masticatory performance using a gummy jelly and masticatory movement. Thirty healthy males were asked to chew a gummy jelly on their habitual chewing side for 20s, and the parameters of masticatory performance and masticatory movement were calculated as follows. For evaluating the masticatory performance, the amount of glucose extraction during chewing of a gummy jelly was measured. For evaluating the masticatory movement, the movement of the mandibular incisal point was recorded using the MKG K6-I, and ten parameters of the movement path (opening distance and masticatory width), movement rhythm (opening time, closing time, occluding time, and cycle time), stability of movement (stability of path and stability of rhythm), and movement velocity (opening maximum velocity and closing maximum velocity) were calculated from 10 cycles of chewing beginning with the fifth cycle. The relationship between the amount of glucose extraction and parameters representing masticatory movement was investigated and then stepwise multiple linear regression analysis was performed. The amount of glucose extraction was associated with 7 parameters representing the masticatory movement. Stepwise multiple linear regression analysis showed that the opening distance, closing time, stability of rhythm, and closing maximum velocity were the most important factors affecting the glucose extraction. From these results it was suggested that there was a close relation between masticatory performance and masticatory movement, and that the masticatory performance could be increased by rhythmic, rapid and stable mastication with a large opening distance. Copyright © 2017 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

A computational NMR study on zigzag aluminum nitride nanotubes

NASA Astrophysics Data System (ADS)

Bodaghi, Ali; Mirzaei, Mahmoud; Seif, Ahmad; Giahi, Masoud

2008-12-01

A computational nuclear magnetic resonance (NMR) study is performed to investigate the electronic structure properties of the single-walled zigzag aluminum nitride nanotubes (AlNNTs). The chemical-shielding (CS) tensors are calculated at the sites of Al-27 and N-15 nuclei in three structural forms of AlNNT including H-saturated, Al-terminated, and N-terminated ones. The structural forms are firstly optimized and then the calculated CS tensors in the optimized structures are converted to chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA) parameters. The calculated parameters reveal that various Al-27 and N-15 nuclei are divided into some layers with equivalent electrostatic properties; furthermore, Al and N can act as Lewis base and acid, respectively. In the Al-terminated and N-terminated forms of AlNNT, in which one mouth of the nanotube is terminated by aluminum and nitrogen nuclei, respectively, just the CS tensors of the nearest nuclei to the mouth of the nanotube are significantly changed due to removal of saturating hydrogen atoms. Density functional theory (DFT) calculations are performed using GAUSSIAN 98 package of program.

Design of an optical PPM communication link in the presence of component tolerances

NASA Technical Reports Server (NTRS)

Chen, C.-C.

1988-01-01

A systematic approach is described for estimating the performance of an optical direct detection pulse position modulation (PPM) communication link in the presence of parameter tolerances. This approach was incorporated into the JPL optical link analysis program to provide a useful tool for optical link design. Given a set of system parameters and their tolerance specifications, the program will calculate the nominal performance margin and its standard deviation. Through use of these values, the optical link can be designed to perform adequately even under adverse operating conditions.

Nuclear Analysis

NASA Technical Reports Server (NTRS)

Clement, J. D.; Kirby, K. D.

1973-01-01

Exploratory calculations were performed for several gas core breeder reactor configurations. The computational method involved the use of the MACH-1 one dimensional diffusion theory code and the THERMOS integral transport theory code for thermal cross sections. Computations were performed to analyze thermal breeder concepts and nonbreeder concepts. Analysis of breeders was restricted to the (U-233)-Th breeding cycle, and computations were performed to examine a range of parameters. These parameters include U-233 to hydrogen atom ratio in the gaseous cavity, carbon to thorium atom ratio in the breeding blanket, cavity size, and blanket size.

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

NASA Astrophysics Data System (ADS)

He, Jiangang; Franchini, Cesare

2017-11-01

In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization method and making use of the relation \

AAA and AXB algorithms for the treatment of nasopharyngeal carcinoma using IMRT and RapidArc techniques.

PubMed

Kamaleldin, Maha; Elsherbini, Nader A; Elshemey, Wael M

2017-09-27

The aim of this study is to evaluate the impact of anisotropic analytical algorithm (AAA) and 2 reporting systems (AXB-D m and AXB-D w ) of Acuros XB algorithm (AXB) on clinical plans of nasopharyngeal patients using intensity-modulated radiotherapy (IMRT) and RapidArc (RA) techniques. Six plans of different algorithm-technique combinations are performed for 10 patients to calculate dose-volume histogram (DVH) physical parameters for planning target volumes (PTVs) and organs at risk (OARs). The number of monitor units (MUs) and calculation time are also determined. Good coverage is reported for all algorithm-technique combination plans without exceeding the tolerance for OARs. Regardless of the algorithm, RA plans persistently reported higher D 2% values for PTV-70. All IMRT plans reported higher number of MUs (especially with AXB) than did RA plans. AAA-IMRT produced the minimum calculation time of all plans. Major differences between the investigated algorithm-technique combinations are reported only for the number of MUs and calculation time parameters. In terms of these 2 parameters, it is recommended to employ AXB in calculating RA plans and AAA in calculating IMRT plans to achieve minimum calculation times at reduced number of MUs. Copyright © 2017 American Association of Medical Dosimetrists. Published by Elsevier Inc. All rights reserved.

Lightweight Inexpensive Ozone Lidar Telescope Using a Plastic Fresnel Lens

NASA Technical Reports Server (NTRS)

DeYoung, Russell J.; Notari, Anthony; Carrion, William; Pliutau, Denis

2014-01-01

An inexpensive lightweight ozone lidar telescope was designed, constructed and operated during an ozone lidar field campaign. This report summarizes the design parameters and performance of the plastic Fresnel lens telescope and shows the ozone lidar performance compared to Zemax calculations.

MDCT quantification is the dominant parameter in decision–making regarding chest tube drainage for stable patients with traumatic pneumothorax

PubMed Central

Cai, Wenli; Lee, June-Goo; Fikry, Karim; Yoshida, Hiroyuki; Novelline, Robert; de Moya, Marc

2013-01-01

It is commonly believed that the size of a pneumothorax is an important determinant of treatment decision, in particular regarding whether chest tube drainage (CTD) is required. However, the volumetric quantification of pneumothoraces has not routinely been performed in clinics. In this paper, we introduced an automated computer-aided volumetry (CAV) scheme for quantification of volume of pneumothoraces in chest multi-detect CT (MDCT) images. Moreover, we investigated the impact of accurate volume of pneumothoraces in the improvement of the performance in decision-making regarding CTD in the management of traumatic pneumothoraces. For this purpose, an occurrence frequency map was calculated for quantitative analysis of the importance of each clinical parameter in the decision-making regarding CTD by a computer simulation of decision-making using a genetic algorithm (GA) and a support vector machine (SVM). A total of 14 clinical parameters, including volume of pneumothorax calculated by our CAV scheme, was collected as parameters available for decision-making. The results showed that volume was the dominant parameter in decision-making regarding CTD, with an occurrence frequency value of 1.00. The results also indicated that the inclusion of volume provided the best performance that was statistically significant compared to the other tests in which volume was excluded from the clinical parameters. This study provides the scientific evidence for the application of CAV scheme in MDCT volumetric quantification of pneumothoraces in the management of clinically stable chest trauma patients with traumatic pneumothorax. PMID:22560899

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. II. Neumann expansion of the exchange integrals

NASA Astrophysics Data System (ADS)

Lesiuk, Michał; Moszynski, Robert

2014-12-01

In this paper we consider the calculation of two-center exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and consider calculation of all basic quantities which appear in the resulting expression. Analytical closed-form equations for all auxiliary quantities have already been known but they suffer from large digital erosion when some of the parameters are large or small. We derive two differential equations which are obeyed by the most difficult basic integrals. Taking them as a starting point, useful series expansions for small parameter values or asymptotic expansions for large parameter values are systematically derived. The resulting expansions replace the corresponding analytical expressions when the latter introduce significant cancellations. Additionally, we reconsider numerical integration of some necessary quantities and present a new way to calculate the integrand with a controlled precision. All proposed methods are combined to lead to a general, stable algorithm. We perform extensive numerical tests of the introduced expressions to verify their validity and usefulness. Advances reported here provide methodology to compute two-electron exchange integrals over STOs for a broad range of the nonlinear parameters and large angular momenta.

Effect of atmospheric parameters on silicon cell performance

NASA Technical Reports Server (NTRS)

Curtis, H. B.

1976-01-01

The effects of changing atmospheric parameters on the performance of a typical silicon solar cell were calculated. The precipitable water vapor content, airmass and turbidity were varied over wide ranges and the normal terrestrial distribution of spectral irradiance was studied. The cell short-circuit current was then computed for each spectral irradiance distribution using the cell spectral response. Data are presented in the form of calibration number (cell current/incident irradiance) vs. water vapor content or turbidity.

A semi-automated volumetric software for segmentation and perfusion parameter quantification of brain tumors using 320-row multidetector computed tomography: a validation study.

PubMed

Chae, Soo Young; Suh, Sangil; Ryoo, Inseon; Park, Arim; Noh, Kyoung Jin; Shim, Hackjoon; Seol, Hae Young

2017-05-01

We developed a semi-automated volumetric software, NPerfusion, to segment brain tumors and quantify perfusion parameters on whole-brain CT perfusion (WBCTP) images. The purpose of this study was to assess the feasibility of the software and to validate its performance compared with manual segmentation. Twenty-nine patients with pathologically proven brain tumors who underwent preoperative WBCTP between August 2012 and February 2015 were included. Three perfusion parameters, arterial flow (AF), equivalent blood volume (EBV), and Patlak flow (PF, which is a measure of permeability of capillaries), of brain tumors were generated by a commercial software and then quantified volumetrically by NPerfusion, which also semi-automatically segmented tumor boundaries. The quantification was validated by comparison with that of manual segmentation in terms of the concordance correlation coefficient and Bland-Altman analysis. With NPerfusion, we successfully performed segmentation and quantified whole volumetric perfusion parameters of all 29 brain tumors that showed consistent perfusion trends with previous studies. The validation of the perfusion parameter quantification exhibited almost perfect agreement with manual segmentation, with Lin concordance correlation coefficients (ρ c ) for AF, EBV, and PF of 0.9988, 0.9994, and 0.9976, respectively. On Bland-Altman analysis, most differences between this software and manual segmentation on the commercial software were within the limit of agreement. NPerfusion successfully performs segmentation of brain tumors and calculates perfusion parameters of brain tumors. We validated this semi-automated segmentation software by comparing it with manual segmentation. NPerfusion can be used to calculate volumetric perfusion parameters of brain tumors from WBCTP.

Cooling Performance Analysis of ThePrimary Cooling System ReactorTRIGA-2000Bandung

NASA Astrophysics Data System (ADS)

Irianto, I. D.; Dibyo, S.; Bakhri, S.; Sunaryo, G. R.

2018-02-01

The conversion of reactor fuel type will affect the heat transfer process resulting from the reactor core to the cooling system. This conversion resulted in changes to the cooling system performance and parameters of operation and design of key components of the reactor coolant system, especially the primary cooling system. The calculation of the operating parameters of the primary cooling system of the reactor TRIGA 2000 Bandung is done using ChemCad Package 6.1.4. The calculation of the operating parameters of the cooling system is based on mass and energy balance in each coolant flow path and unit components. Output calculation is the temperature, pressure and flow rate of the coolant used in the cooling process. The results of a simulation of the performance of the primary cooling system indicate that if the primary cooling system operates with a single pump or coolant mass flow rate of 60 kg/s, it will obtain the reactor inlet and outlet temperature respectively 32.2 °C and 40.2 °C. But if it operates with two pumps with a capacity of 75% or coolant mass flow rate of 90 kg/s, the obtained reactor inlet, and outlet temperature respectively 32.9 °C and 38.2 °C. Both models are qualified as a primary coolant for the primary coolant temperature is still below the permitted limit is 49.0 °C.

UCODE, a computer code for universal inverse modeling

USGS Publications Warehouse

Poeter, E.P.; Hill, M.C.

1999-01-01

This article presents the US Geological Survey computer program UCODE, which was developed in collaboration with the US Army Corps of Engineers Waterways Experiment Station and the International Ground Water Modeling Center of the Colorado School of Mines. UCODE performs inverse modeling, posed as a parameter-estimation problem, using nonlinear regression. Any application model or set of models can be used; the only requirement is that they have numerical (ASCII or text only) input and output files and that the numbers in these files have sufficient significant digits. Application models can include preprocessors and postprocessors as well as models related to the processes of interest (physical, chemical and so on), making UCODE extremely powerful for model calibration. Estimated parameters can be defined flexibly with user-specified functions. Observations to be matched in the regression can be any quantity for which a simulated equivalent value can be produced, thus simulated equivalent values are calculated using values that appear in the application model output files and can be manipulated with additive and multiplicative functions, if necessary. Prior, or direct, information on estimated parameters also can be included in the regression. The nonlinear regression problem is solved by minimizing a weighted least-squares objective function with respect to the parameter values using a modified Gauss-Newton method. Sensitivities needed for the method are calculated approximately by forward or central differences and problems and solutions related to this approximation are discussed. Statistics are calculated and printed for use in (1) diagnosing inadequate data or identifying parameters that probably cannot be estimated with the available data, (2) evaluating estimated parameter values, (3) evaluating the model representation of the actual processes and (4) quantifying the uncertainty of model simulated values. UCODE is intended for use on any computer operating system: it consists of algorithms programmed in perl, a freeware language designed for text manipulation and Fortran90, which efficiently performs numerical calculations.

Design and performance evaluation of the imaging payload for a remote sensing satellite

NASA Astrophysics Data System (ADS)

Abolghasemi, Mojtaba; Abbasi-Moghadam, Dariush

2012-11-01

In this paper an analysis method and corresponding analytical tools for design of the experimental imaging payload (IMPL) of a remote sensing satellite (SINA-1) are presented. We begin with top-level customer system performance requirements and constraints and derive the critical system and component parameters, then analyze imaging payload performance until a preliminary design that meets customer requirements. We consider system parameters and components composing the image chain for imaging payload system which includes aperture, focal length, field of view, image plane dimensions, pixel dimensions, detection quantum efficiency, and optical filter requirements. The performance analysis is accomplished by calculating the imaging payload's SNR (signal-to-noise ratio), and imaging resolution. The noise components include photon noise due to signal scene and atmospheric background, cold shield, out-of-band optical filter leakage and electronic noise. System resolution is simulated through cascaded modulation transfer functions (MTFs) and includes effects due to optics, image sampling, and system motion. Calculations results for the SINA-1 satellite are also presented.

Performance evaluation of laser induced breakdown spectroscopy in the measurement of liquid and solid samples

NASA Astrophysics Data System (ADS)

Bilge, Gonca; Sezer, Banu; Boyaci, Ismail Hakki; Eseller, Kemal Efe; Berberoglu, Halil

2018-07-01

Liquid analysis by using LIBS is a complicated process due to difficulties encountered during the collection of light and formation of plasma in liquid. To avoid these, some applications are performed such as aerosol formation and transforming liquid into solid state. However, performance of LIBS in liquid samples still remains a challenging issue. In this study, performance evaluation of LIBS and parameter optimizations in liquid and solid phase samples were performed. For this purpose, milk was chosen as model sample; milk powder was used as solid sample, and milk was used as liquid sample in the experiments. Different experimental setups have been constructed for each sampling technique, and optimizations were performed to determine suitable parameters such as delay time, laser energy, repetition rate and speed of rotary table for solid sampling technique, and flow rate of carrier gas for liquid sampling technique. Target element was determined as Ca, which is a critically important element in milk for determining its nutritional value and Ca addition. In optimum parameters, limit of detection (LOD), limit of quantification (LOQ) and relative standard deviation (RSD) values were calculated as 0.11%, 0.36% and 8.29% respectively for milk powders samples; while LOD, LOQ and RSD values were calculated as 0.24%, 0.81%, and 10.93% respectively for milk samples. It can be said that LIBS is an applicable method in both liquid and solid samples with suitable systems and parameters. However, liquid analysis requires much more developed systems for more accurate results.

Approaches in highly parameterized inversion: TSPROC, a general time-series processor to assist in model calibration and result summarization

USGS Publications Warehouse

Westenbroek, Stephen M.; Doherty, John; Walker, John F.; Kelson, Victor A.; Hunt, Randall J.; Cera, Timothy B.

2012-01-01

The TSPROC (Time Series PROCessor) computer software uses a simple scripting language to process and analyze time series. It was developed primarily to assist in the calibration of environmental models. The software is designed to perform calculations on time-series data commonly associated with surface-water models, including calculation of flow volumes, transformation by means of basic arithmetic operations, and generation of seasonal and annual statistics and hydrologic indices. TSPROC can also be used to generate some of the key input files required to perform parameter optimization by means of the PEST (Parameter ESTimation) computer software. Through the use of TSPROC, the objective function for use in the model-calibration process can be focused on specific components of a hydrograph.

WE-G-204-01: BEST IN PHYSICS (IMAGING): Effect of Image Processing Parameters On Nodule Detectability in Chest Radiography

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

Little, K; Lu, Z; MacMahon, H

Purpose: To investigate the effect of varying system image processing parameters on lung nodule detectability in digital radiography. Methods: An anthropomorphic chest phantom was imaged in the posterior-anterior position using a GE Discovery XR656 digital radiography system. To simulate lung nodules, a polystyrene board with 6.35mm diameter PMMA spheres was placed adjacent to the phantom (into the x-ray path). Due to magnification, the projected simulated nodules had a diameter in the radiographs of approximately 7.5 mm. The images were processed using one of GE’s default chest settings (Factory3) and reprocessed by varying the “Edge” and “Tissue Contrast” processing parameters, whichmore » were the two user-configurable parameters for a single edge and contrast enhancement algorithm. For each parameter setting, the nodule signals were calculated by subtracting the chest-only image from the image with simulated nodules. Twenty nodule signals were averaged, Gaussian filtered, and radially averaged in order to generate an approximately noiseless signal. For each processing parameter setting, this noise-free signal and 180 background samples from across the lung were used to estimate ideal observer performance in a signal-known-exactly detection task. Performance was estimated using a channelized Hotelling observer with 10 Laguerre-Gauss channel functions. Results: The “Edge” and “Tissue Contrast” parameters each had an effect on the detectability as calculated by the model observer. The CHO-estimated signal detectability ranged from 2.36 to 2.93 and was highest for “Edge” = 4 and “Tissue Contrast” = −0.15. In general, detectability tended to decrease as “Edge” was increased and as “Tissue Contrast” was increased. A human observer study should be performed to validate the relation to human detection performance. Conclusion: Image processing parameters can affect lung nodule detection performance in radiography. While validation with a human observer study is needed, model observer detectability for common tasks could provide a means for optimizing image processing parameters.« less

Vibrational spectroscopy investigation and density functional theory calculations on (E)-N‧-(4-methoxybenzylidene) benzohydrazide

NASA Astrophysics Data System (ADS)

Saleem, H.; Subashchandrabose, S.; Ramesh Babu, N.; Syed Ali Padusha, M.

2015-05-01

The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N‧-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.

NLC Luminosity as a Function of Beam Parameters

NASA Astrophysics Data System (ADS)

Nosochkov, Y.

2002-06-01

Realistic calculation of NLC luminosity has been performed using particle tracking in DIMAD and beam-beam simulations in GUINEA-PIG code for various values of beam emittance, energy and beta functions at the Interaction Point (IP). Results of the simulations are compared with analytic luminosity calculations. The optimum range of IP beta functions for high luminosity was identified.

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

Öner, Nazmiye, E-mail: fizikcinaz@gmail.com; Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avci, Davut, E-mail: davci@sakarya.edu.tr

Quantum mechanical calculations on cis-2, 6-bis (2-chlorophenyl)-3, 3-dimethylpiperidin-4-one were performed by using HSEH1PBE level of density functional theory (DFT) with 6-311++G (d, p) basis set. Geometric parameters of the title molecule in the ground state were found to be in good agreement with experimental data. The frontier molecular orbitals (HOMO and LUMO) were simulated by the same level. Small energy gap between the HOMO and LUMO is an indicator molecular charge transfer within the title molecule. The electronegativity, chemical hardness and softness were also calculated by using HOMO and LUMO energies. Dipole moment, polarizability and hyperpolarizability parameters were also calculatedmore » by using HSEH1PBE level. All calculations were carried out with the GAUSSIAN 09 package program.« less

Life prediction and reliability assessment of lithium secondary batteries

NASA Astrophysics Data System (ADS)

Eom, Seung-Wook; Kim, Min-Kyu; Kim, Ick-Jun; Moon, Seong-In; Sun, Yang-Kook; Kim, Hyun-Soo

Reliability assessment of lithium secondary batteries was mainly considered. Shape parameter (β) and scale parameter (η) were calculated from experimental data based on cycle life test. We also examined safety characteristics of lithium secondary batteries. As proposed by IEC 62133 (2002), we had performed all of the safety/abuse tests such as 'mechanical abuse tests', 'environmental abuse tests', 'electrical abuse tests'. This paper describes the cycle life of lithium secondary batteries, FMEA (failure modes and effects analysis) and the safety/abuse tests we had performed.

Efficient calculation of higher-order optical waveguide dispersion.

PubMed

Mores, J A; Malheiros-Silveira, G N; Fragnito, H L; Hernández-Figueroa, H E

2010-09-13

An efficient numerical strategy to compute the higher-order dispersion parameters of optical waveguides is presented. For the first time to our knowledge, a systematic study of the errors involved in the higher-order dispersions' numerical calculation process is made, showing that the present strategy can accurately model those parameters. Such strategy combines a full-vectorial finite element modal solver and a proper finite difference differentiation algorithm. Its performance has been carefully assessed through the analysis of several key geometries. In addition, the optimization of those higher-order dispersion parameters can also be carried out by coupling to the present scheme a genetic algorithm, as shown here through the design of a photonic crystal fiber suitable for parametric amplification applications.

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

NASA Technical Reports Server (NTRS)

Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.

1986-01-01

Spectroscopic parameters are accurately determined for the alkali and alkaline-earth monofluorides and monochlorides by means of ab initio self-consistent field and correlated wave function calculations. Numerical Hartree-Fock calculations are performed on selected systems to ensure that the extended Slater basis sets employed are near the Hartree-Fock limit. Since the bonding is predominantly electrostatic in origin, a strong correlation exists between the dissociation energy (to ions) and the spectroscopic parameter r(e). By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials.

Simulating the x-ray image contrast to setup techniques with desired flaw detectability

NASA Astrophysics Data System (ADS)

Koshti, Ajay M.

2015-04-01

The paper provides simulation data of previous work by the author in developing a model for estimating detectability of crack-like flaws in radiography. The methodology is developed to help in implementation of NASA Special x-ray radiography qualification, but is generically applicable to radiography. The paper describes a method for characterizing the detector resolution. Applicability of ASTM E 2737 resolution requirements to the model are also discussed. The paper describes a model for simulating the detector resolution. A computer calculator application, discussed here, also performs predicted contrast and signal-to-noise ratio calculations. Results of various simulation runs in calculating x-ray flaw size parameter and image contrast for varying input parameters such as crack depth, crack width, part thickness, x-ray angle, part-to-detector distance, part-to-source distance, source sizes, and detector sensitivity and resolution are given as 3D surfaces. These results demonstrate effect of the input parameters on the flaw size parameter and the simulated image contrast of the crack. These simulations demonstrate utility of the flaw size parameter model in setting up x-ray techniques that provide desired flaw detectability in radiography. The method is applicable to film radiography, computed radiography, and digital radiography.

Determination of the Characteristic Values and Variation Ratio for Sensitive Soils

NASA Astrophysics Data System (ADS)

Milutinovici, Emilia; Mihailescu, Daniel

2017-12-01

In 2008, Romania adopted Eurocode 7, part II, regarding the geotechnical investigations - called SR EN1997-2/2008. However a previous standard already existed in Romania, by using the mathematical statistics in determination of the calculation values, the requirements of Eurocode can be taken into consideration. The setting of characteristics and calculations values of the geotechnical parameters was finally issued in Romania at the end of 2010 at standard NP122-2010 - “Norm regarding determination of the characteristic and calculation values of the geotechnical parameters”. This standard allows using of data already known from analysed area and setting the calculation values of geotechnical parameters. However, this possibility exist, it is not performed easy in Romania, considering that there isn’t any centralized system of information coming from the geotechnical studies performed for various objectives of private or national interests. Every company performing geotechnical studies tries to organize its own data base, but unfortunately none of them use existing centralized data. When determining the values of calculation, an important role is played by the variation ratio of the characteristic values of a geotechnical parameter. There are recommendations in the mentioned Norm, that could be taken into account, regarding the limits of the variation ratio, but these values are mentioned for Quaternary age soils only, normally consolidated, with a content of organic material < 5%. All of the difficult soils are excluded from the Norm even if they exist and affect the construction foundations on more than a half of the Romania’s surface. A type of difficult soil, extremely widespread on the Romania’s territory, is the contractile soil (with high swelling and contractions, very sensitive to the seasonal moisture variations). This type of material covers and influences the construction foundations in one over third of Romania’s territory. This work is proposing to be a step in determination of limits of the variation ratios for the contractile soils category, for the most used geotechnical parameters in the Romanian engineering practice, namely: the index of consistency and the cohesion.

Macular ganglion cell imaging study: glaucoma diagnostic accuracy of spectral-domain optical coherence tomography.

PubMed

Jeoung, Jin Wook; Choi, Yun Jeong; Park, Ki Ho; Kim, Dong Myung

2013-07-01

We evaluated the diagnostic accuracy of macular ganglion cell-inner plexiform layer (GCIPL) measurements using a high-definition optical coherence tomography (Cirrus HD-OCT) ganglion cell analysis algorithm for detecting early and moderate-to-severe glaucoma. Totals of 119 normal subjects and 306 glaucoma patients (164 patients with early glaucoma and 142 with moderate-to-severe glaucoma) were enrolled from the Macular Ganglion Cell Imaging Study. Macular GCIPL, peripapillary retinal nerve fiber layer (RNFL) thickness, and optic nerve head (ONH) parameters were measured in each subject. Areas under the receiver operating characteristic curves (AUROCs) were calculated and compared. Based on the internal normative database, the sensitivity and specificity for detecting early and moderate-to-severe glaucoma were calculated. There was no statistically significant difference between the AUROCs for the best OCT parameters. For detecting early glaucoma, the sensitivity of the Cirrus GCIPL parameters ranged from 26.8% to 73.2% and that of the Cirrus RNFL parameters ranged from 6.1% to 61.6%. For the early glaucoma group, the best parameter from the GCIPL generally had a higher sensitivity than those of the RNFL and ONH parameters with comparable specificity (P < 0.05, McNemar's test). There were no significant differences between the AUROCs for Cirrus GCIPL, RNFL, and ONH parameters, indicating that these maps have similar diagnostic potentials for glaucoma. The minimum GCIPL showed better glaucoma diagnostic performance than the other parameters at comparable specificities. However, other GCIPL parameters showed performances comparable to those of the RNFL parameters.

Level set method with automatic selective local statistics for brain tumor segmentation in MR images.

PubMed

Thapaliya, Kiran; Pyun, Jae-Young; Park, Chun-Su; Kwon, Goo-Rak

2013-01-01

The level set approach is a powerful tool for segmenting images. This paper proposes a method for segmenting brain tumor images from MR images. A new signed pressure function (SPF) that can efficiently stop the contours at weak or blurred edges is introduced. The local statistics of the different objects present in the MR images were calculated. Using local statistics, the tumor objects were identified among different objects. In this level set method, the calculation of the parameters is a challenging task. The calculations of different parameters for different types of images were automatic. The basic thresholding value was updated and adjusted automatically for different MR images. This thresholding value was used to calculate the different parameters in the proposed algorithm. The proposed algorithm was tested on the magnetic resonance images of the brain for tumor segmentation and its performance was evaluated visually and quantitatively. Numerical experiments on some brain tumor images highlighted the efficiency and robustness of this method. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

Sampling of Stochastic Input Parameters for Rockfall Calculations and for Structural Response Calculations Under Vibratory Ground Motion

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

M. Gross

2004-09-01

The purpose of this scientific analysis is to define the sampled values of stochastic (random) input parameters for (1) rockfall calculations in the lithophysal and nonlithophysal zones under vibratory ground motions, and (2) structural response calculations for the drip shield and waste package under vibratory ground motions. This analysis supplies: (1) Sampled values of ground motion time history and synthetic fracture pattern for analysis of rockfall in emplacement drifts in nonlithophysal rock (Section 6.3 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (2) Sampled values of ground motion time history and rock mechanical properties category for analysis of rockfall inmore » emplacement drifts in lithophysal rock (Section 6.4 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (3) Sampled values of ground motion time history and metal to metal and metal to rock friction coefficient for analysis of waste package and drip shield damage to vibratory motion in ''Structural Calculations of Waste Package Exposed to Vibratory Ground Motion'' (BSC 2004 [DIRS 167083]) and in ''Structural Calculations of Drip Shield Exposed to Vibratory Ground Motion'' (BSC 2003 [DIRS 163425]). The sampled values are indices representing the number of ground motion time histories, number of fracture patterns and rock mass properties categories. These indices are translated into actual values within the respective analysis and model reports or calculations. This report identifies the uncertain parameters and documents the sampled values for these parameters. The sampled values are determined by GoldSim V6.04.007 [DIRS 151202] calculations using appropriate distribution types and parameter ranges. No software development or model development was required for these calculations. The calculation of the sampled values allows parameter uncertainty to be incorporated into the rockfall and structural response calculations that support development of the seismic scenario for the Total System Performance Assessment for the License Application (TSPA-LA). The results from this scientific analysis also address project requirements related to parameter uncertainty, as specified in the acceptance criteria in ''Yucca Mountain Review Plan, Final Report'' (NRC 2003 [DIRS 163274]). This document was prepared under the direction of ''Technical Work Plan for: Regulatory Integration Modeling of Drift Degradation, Waste Package and Drip Shield Vibratory Motion and Seismic Consequences'' (BSC 2004 [DIRS 170528]) which directed the work identified in work package ARTM05. This document was prepared under procedure AP-SIII.9Q, ''Scientific Analyses''. There are no specific known limitations to this analysis.« less

MO-F-CAMPUS-I-01: A System for Automatically Calculating Organ and Effective Dose for Fluoroscopically-Guided Procedures

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

Xiong, Z; Vijayan, S; Rana, V

2015-06-15

Purpose: A system was developed that automatically calculates the organ and effective dose for individual fluoroscopically-guided procedures using a log of the clinical exposure parameters. Methods: We have previously developed a dose tracking system (DTS) to provide a real-time color-coded 3D- mapping of skin dose. This software produces a log file of all geometry and exposure parameters for every x-ray pulse during a procedure. The data in the log files is input into PCXMC, a Monte Carlo program that calculates organ and effective dose for projections and exposure parameters set by the user. We developed a MATLAB program to readmore » data from the log files produced by the DTS and to automatically generate the definition files in the format used by PCXMC. The processing is done at the end of a procedure after all exposures are completed. Since there are thousands of exposure pulses with various parameters for fluoroscopy, DA and DSA and at various projections, the data for exposures with similar parameters is grouped prior to entry into PCXMC to reduce the number of Monte Carlo calculations that need to be performed. Results: The software developed automatically transfers data from the DTS log file to PCXMC and runs the program for each grouping of exposure pulses. When the dose from all exposure events are calculated, the doses for each organ and all effective doses are summed to obtain procedure totals. For a complicated interventional procedure, the calculations can be completed on a PC without manual intervention in less than 30 minutes depending on the level of data grouping. Conclusion: This system allows organ dose to be calculated for individual procedures for every patient without tedious calculations or data entry so that estimates of stochastic risk can be obtained in addition to the deterministic risk estimate provided by the DTS. Partial support from NIH grant R01EB002873 and Toshiba Medical Systems Corp.« less

Fast computation of high energy elastic collision scattering angle for electric propulsion plume simulation

NASA Astrophysics Data System (ADS)

Araki, Samuel J.

2016-11-01

In the plumes of Hall thrusters and ion thrusters, high energy ions experience elastic collisions with slow neutral atoms. These collisions involve a process of momentum exchange, altering the initial velocity vectors of the collision pair. In addition to the momentum exchange process, ions and atoms can exchange electrons, resulting in slow charge-exchange ions and fast atoms. In these simulations, it is particularly important to accurately perform computations of ion-atom elastic collisions in determining the plume current profile and assessing the integration of spacecraft components. The existing models are currently capable of accurate calculation but are not fast enough such that the calculation can be a bottleneck of plume simulations. This study investigates methods to accelerate an ion-atom elastic collision calculation that includes both momentum- and charge-exchange processes. The scattering angles are pre-computed through a classical approach with ab initio spin-orbit free potential and are stored in a two-dimensional array as functions of impact parameter and energy. When performing a collision calculation for an ion-atom pair, the scattering angle is computed by a table lookup and multiple linear interpolations, given the relative energy and randomly determined impact parameter. In order to further accelerate the calculations, the number of collision calculations is reduced by properly defining two cut-off cross-sections for the elastic scattering. In the MCC method, the target atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play a significant role in typical electric propulsion plume simulations such that the sampling process is unnecessary. With these implementations, the computational run-time to perform a collision calculation is reduced significantly compared to previous methods, while retaining the accuracy of the high fidelity models.

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

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

Mamand, S.M., E-mail: soran.mamand@univsul.net; Omar, M.S.; Muhammad, A.J.

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model.more » Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.« less

rFRET: A comprehensive, Matlab-based program for analyzing intensity-based ratiometric microscopic FRET experiments.

PubMed

Nagy, Peter; Szabó, Ágnes; Váradi, Tímea; Kovács, Tamás; Batta, Gyula; Szöllősi, János

2016-04-01

Fluorescence or Förster resonance energy transfer (FRET) remains one of the most widely used methods for assessing protein clustering and conformation. Although it is a method with solid physical foundations, many applications of FRET fall short of providing quantitative results due to inappropriate calibration and controls. This shortcoming is especially valid for microscopy where currently available tools have limited or no capability at all to display parameter distributions or to perform gating. Since users of multiparameter flow cytometry usually apply these tools, the absence of these features in applications developed for microscopic FRET analysis is a significant limitation. Therefore, we developed a graphical user interface-controlled Matlab application for the evaluation of ratiometric, intensity-based microscopic FRET measurements. The program can calculate all the necessary overspill and spectroscopic correction factors and the FRET efficiency and it displays the results on histograms and dot plots. Gating on plots and mask images can be used to limit the calculation to certain parts of the image. It is an important feature of the program that the calculated parameters can be determined by regression methods, maximum likelihood estimation (MLE) and from summed intensities in addition to pixel-by-pixel evaluation. The confidence interval of calculated parameters can be estimated using parameter simulations if the approximate average number of detected photons is known. The program is not only user-friendly, but it provides rich output, it gives the user freedom to choose from different calculation modes and it gives insight into the reliability and distribution of the calculated parameters. © 2016 International Society for Advancement of Cytometry. © 2016 International Society for Advancement of Cytometry.

MDCT quantification is the dominant parameter in decision-making regarding chest tube drainage for stable patients with traumatic pneumothorax.

PubMed

Cai, Wenli; Lee, June-Goo; Fikry, Karim; Yoshida, Hiroyuki; Novelline, Robert; de Moya, Marc

2012-07-01

It is commonly believed that the size of a pneumothorax is an important determinant of treatment decision, in particular regarding whether chest tube drainage (CTD) is required. However, the volumetric quantification of pneumothoraces has not routinely been performed in clinics. In this paper, we introduced an automated computer-aided volumetry (CAV) scheme for quantification of volume of pneumothoraces in chest multi-detect CT (MDCT) images. Moreover, we investigated the impact of accurate volume of pneumothoraces in the improvement of the performance in decision-making regarding CTD in the management of traumatic pneumothoraces. For this purpose, an occurrence frequency map was calculated for quantitative analysis of the importance of each clinical parameter in the decision-making regarding CTD by a computer simulation of decision-making using a genetic algorithm (GA) and a support vector machine (SVM). A total of 14 clinical parameters, including volume of pneumothorax calculated by our CAV scheme, was collected as parameters available for decision-making. The results showed that volume was the dominant parameter in decision-making regarding CTD, with an occurrence frequency value of 1.00. The results also indicated that the inclusion of volume provided the best performance that was statistically significant compared to the other tests in which volume was excluded from the clinical parameters. This study provides the scientific evidence for the application of CAV scheme in MDCT volumetric quantification of pneumothoraces in the management of clinically stable chest trauma patients with traumatic pneumothorax. Copyright © 2012 Elsevier Ltd. All rights reserved.

Unsteady Full Annulus Simulations of a Transonic Axial Compressor Stage

NASA Technical Reports Server (NTRS)

Herrick, Gregory P.; Hathaway, Michael D.; Chen, Jen-Ping

2009-01-01

Two recent research endeavors in turbomachinery at NASA Glenn Research Center have focused on compression system stall inception and compression system aerothermodynamic performance. Physical experiment and computational research are ongoing in support of these research objectives. TURBO, an unsteady, three-dimensional, Navier-Stokes computational fluid dynamics code commissioned and developed by NASA, has been utilized, enhanced, and validated in support of these endeavors. In the research which follows, TURBO is shown to accurately capture compression system flow range-from choke to stall inception-and also to accurately calculate fundamental aerothermodynamic performance parameters. Rigorous full-annulus calculations are performed to validate TURBO s ability to simulate the unstable, unsteady, chaotic stall inception process; as part of these efforts, full-annulus calculations are also performed at a condition approaching choke to further document TURBO s capabilities to compute aerothermodynamic performance data and support a NASA code assessment effort.

''Do-it-yourself'' software program calculates boiler efficiency

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

Not Available

1984-03-01

An easy-to-use software package is described which runs on the IBM Personal Computer. The package calculates boiler efficiency, an important parameter of operating costs and equipment wellbeing. The program stores inputs and calculated results for 20 sets of boiler operating data, called cases. Cases can be displayed and modified on the CRT screen through multiple display pages or copied to a printer. All intermediate calculations are performed by this package. They include: steam enthalpy; water enthalpy; air humidity; gas, oil, coal, and wood heat capacity; and radiation losses.

[Features of dual--postural and calculation--task performance in patients with consequences of traumatic brain injury].

PubMed

Zharikova, A V; Zhavoronkova, L A; Maksakova, O A; Kuptsova, S V

2012-01-01

Dual tasks with voluntary postural control and calculation have been done by 14 patients (25.7 +/- 4.7 yo.) after traumatic brain injury and 40 healthy volunteers (29.8 +/- 2.5 y.o.). Complex clinical (MMSE, FIM, MPAI-3 and Berg scales) and stabilographic evaluation has been performed. According to clinical evaluation 8 patients were included into group 1 with less severe functional deficit and 6 patients formed group 2 with more severe deficit. Parameters of motor and especially cognitive sub-tasks in patients were lower than in healthy subjects in both separate and dual tasks. In group 2 these parameters were lower than in group 1. Certain types of dual task where the quality of sub-tasks, especially of the motor-one increased in healthy subjects and patients of the first group were revealed. The complex of stabilographic parameters which could be used for estimation of quality of sub-tasks performance has been revealed. Dual tasks could be an additional method of evaluation of patients' adaptive possibilities and certain type of dual task could become a promising approach to recovery at late period of rehabilitation.

Parameter estimation for the exponential-normal convolution model for background correction of affymetrix GeneChip data.

PubMed

McGee, Monnie; Chen, Zhongxue

2006-01-01

There are many methods of correcting microarray data for non-biological sources of error. Authors routinely supply software or code so that interested analysts can implement their methods. Even with a thorough reading of associated references, it is not always clear how requisite parts of the method are calculated in the software packages. However, it is important to have an understanding of such details, as this understanding is necessary for proper use of the output, or for implementing extensions to the model. In this paper, the calculation of parameter estimates used in Robust Multichip Average (RMA), a popular preprocessing algorithm for Affymetrix GeneChip brand microarrays, is elucidated. The background correction method for RMA assumes that the perfect match (PM) intensities observed result from a convolution of the true signal, assumed to be exponentially distributed, and a background noise component, assumed to have a normal distribution. A conditional expectation is calculated to estimate signal. Estimates of the mean and variance of the normal distribution and the rate parameter of the exponential distribution are needed to calculate this expectation. Simulation studies show that the current estimates are flawed; therefore, new ones are suggested. We examine the performance of preprocessing under the exponential-normal convolution model using several different methods to estimate the parameters.

[Parameters modification and evaluation of two evapotranspiration models based on Penman-Monteith model for summer maize].

PubMed

Wang, Juan; Wang, Jian Lin; Liu, Jia Bin; Jiang, Wen; Zhao, Chang Xing

2017-06-18

The dynamic variations of evapotranspiration (ET) and weather data during summer maize growing season in 2013-2015 were monitored with eddy covariance system, and the applicability of two operational models (FAO-PM model and KP-PM model) based on the Penman-Monteith model were analyzed. Firstly, the key parameters in the two models were calibrated with the measured data in 2013 and 2014; secondly, the daily ET in 2015 calculated by the FAO-PM model and KP-PM model was compared to the observed ET, respectively. Finally, the coefficients in the KP-PM model were further revised with the coefficients calculated according to the different growth stages, and the performance of the revised KP-PM model was also evaluated. These statistical parameters indicated that the calculated daily ET for 2015 by the FAO-PM model was closer to the observed ET than that by the KP-PM model. The daily ET calculated from the revised KP-PM model for daily ET was more accurate than that from the FAO-PM model. It was also found that the key parameters in the two models were correlated with weather conditions, so the calibration was necessary before using the models to predict the ET. The above results could provide some guidelines on predicting ET with the two models.

Assessment of all-solid-state lithium-ion batteries

NASA Astrophysics Data System (ADS)

Braun, P.; Uhlmann, C.; Weiss, M.; Weber, A.; Ivers-Tiffée, E.

2018-07-01

All-solid-state lithium-ion batteries (ASSBs) are considered as next generation energy storage systems. A model might be very useful, which describes all contributions to the internal cell resistance, enables an optimization of the cell design, and calculates the performance of an open choice of cell architectures. A newly developed one-dimensional model for ASSBs is presented, based on a design concept which employs the use of composite electrodes. The internal cell resistance is calculated by linking two-phase transmission line models representing the composite electrodes with an ohmic resistance representing the solid electrolyte (separator). Thereby, electrical parameters, i.e. ionic and electronic conductivity, electrochemical parameters, i.e. charge-transfer resistance at interfaces and lithium solid-state diffusion, and microstructure parameters, i.e. electrode thickness, particle size, interface area, phase composition and tortuosity, are considered as the most important material and design parameters. Subsequently, discharge curves are simulated, and energy- and power-density characteristics of all-solid-state cell architectures are calculated. These model calculations are discussed and compared with experimental data from literature for a high power LiCoO2-Li10GeP2S12/Li10GeP2S12/Li4Ti5O12-Li10GeP2S12 cell.

The study on molecular structure and microbiological activity of alkali metal 3-hydroxyphenylycetates

NASA Astrophysics Data System (ADS)

Samsonowicz, M.; Regulska, E.; Kowczyk-Sadowy, M.; Butarewicz, A.; Lewandowski, W.

2017-10-01

The biological activity of chemical compounds depends on their molecular structure. In this paper molecular structure of 3-hydroxyphenylacetates in comparison to 3-hydroxyphenylacetic acid was studied. FT-IR, FT-Raman and NMR spectroscopy and density functional theory (DFT) calculations was used. The B3LYP/6-311++G(d,p) hybrid functional method was used to calculate optimized geometrical structures of studied compounds. The Mulliken, APT, MK, ChelpG and NBO atomic charges as well as dipole moment and energy values were calculated. Theoretical chemical shifts in NMR spectra and the wavenumbers and intensities of the bands in vibrational spectra were analyzed. Calculated parameters were compared to experimental characteristic of studied compounds. Microbiological analysis of studied compounds was performed relative to: Bacillus subtilis, Pseudomonas aeruginosa, Escherichia coli and Klebsiella oxytoca. The relationship between spectroscopic and structure parameters of studied compounds in regard to their activity was analyzed.

Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods.

PubMed

Babu, N Ramesh; Subashchandrabose, S; Ali Padusha, M Syed; Saleem, H; Erdoğdu, Y

2014-01-01

The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylvinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been performed on the title compound. The conformational analysis was performed for this molecule, in which the cis and trans conformers were studied for spectral characterization. The recorded spectral results were compared with calculated results. The optimized bond parameters of FMPVH molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. The atomic charges were calculated and analyzed. Copyright © 2013 Elsevier B.V. All rights reserved.

Calculation of gas turbine characteristic

NASA Astrophysics Data System (ADS)

Mamaev, B. I.; Murashko, V. L.

2016-04-01

The reasons and regularities of vapor flow and turbine parameter variation depending on the total pressure drop rate π* and rotor rotation frequency n are studied, as exemplified by a two-stage compressor turbine of a power-generating gas turbine installation. The turbine characteristic is calculated in a wide range of mode parameters using the method in which analytical dependences provide high accuracy for the calculated flow output angle and different types of gas dynamic losses are determined with account of the influence of blade row geometry, blade surface roughness, angles, compressibility, Reynolds number, and flow turbulence. The method provides satisfactory agreement of results of calculation and turbine testing. In the design mode, the operation conditions for the blade rows are favorable, the flow output velocities are close to the optimal ones, the angles of incidence are small, and the flow "choking" modes (with respect to consumption) in the rows are absent. High performance and a nearly axial flow behind the turbine are obtained. Reduction of the rotor rotation frequency and variation of the pressure drop change the flow parameters, the parameters of the stages and the turbine, as well as the form of the characteristic. In particular, for decreased n, nonmonotonic variation of the second stage reactivity with increasing π* is observed. It is demonstrated that the turbine characteristic is mainly determined by the influence of the angles of incidence and the velocity at the output of the rows on the losses and the flow output angle. The account of the growing flow output angle due to the positive angle of incidence for decreased rotation frequencies results in a considerable change of the characteristic: poorer performance, redistribution of the pressure drop at the stages, and change of reactivities, growth of the turbine capacity, and change of the angle and flow velocity behind the turbine.

Solute redistribution in dendritic solidification with diffusion in the solid

NASA Technical Reports Server (NTRS)

Ganesan, S.; Poirier, D. R.

1989-01-01

An investigation of solute redistribution during dendritic solidification with diffusion in the solid has been performed using numerical techniques. The extent of diffusion is characterized by the instantaneous and average diffusion parameters. These parameters are functions of the diffusion Fourier number, the partition ratio and the fraction solid. Numerical results are presented as an approximate model, which is used to predict the average diffusion parameter and calculate the composition of the interdendritic liquid during solidification.

Simulation of 20-channel, 50-GHz, Si3N4-based arrayed waveguide grating applying three different photonics tools

NASA Astrophysics Data System (ADS)

Gajdošová, Lenka; Seyringer, Dana

2017-02-01

We present the design and simulation of 20-channel, 50-GHz Si3N4 based AWG using three different commercial photonics tools, namely PHASAR from Optiwave Systems Inc., APSS from Apollo Photonics Inc. and RSoft from Synopsys Inc. For this purpose we created identical waveguide structures and identical AWG layouts in these tools and performed BPM simulations. For the simulations the same calculation conditions were used. These AWGs were designed for TM-polarized light with an AWG central wavelength of 850 nm. The output of all simulations, the transmission characteristics, were used to calculate the transmission parameters defining the optical properties of the simulated AWGs. These parameters were summarized and compared with each other. The results feature very good correlation between the tools and are comparable to the designed parameters in AWG-Parameters tool.

Program for Weibull Analysis of Fatigue Data

NASA Technical Reports Server (NTRS)

Krantz, Timothy L.

2005-01-01

A Fortran computer program has been written for performing statistical analyses of fatigue-test data that are assumed to be adequately represented by a two-parameter Weibull distribution. This program calculates the following: (1) Maximum-likelihood estimates of the Weibull distribution; (2) Data for contour plots of relative likelihood for two parameters; (3) Data for contour plots of joint confidence regions; (4) Data for the profile likelihood of the Weibull-distribution parameters; (5) Data for the profile likelihood of any percentile of the distribution; and (6) Likelihood-based confidence intervals for parameters and/or percentiles of the distribution. The program can account for tests that are suspended without failure (the statistical term for such suspension of tests is "censoring"). The analytical approach followed in this program for the software is valid for type-I censoring, which is the removal of unfailed units at pre-specified times. Confidence regions and intervals are calculated by use of the likelihood-ratio method.

Continuous excitation chlorophyll fluorescence parameters: a review for practitioners.

PubMed

Banks, Jonathan M

2017-08-01

This review introduces, defines and critically reviews a number of chlorophyll fluorescence parameters with specific reference to those derived from continuous excitation chlorophyll fluorescence. A number of common issues and criticisms are addressed. The parameters fluorescence origin (F0) and the performance indices (PI) are discussed as examples. This review attempts to unify definitions for the wide range of parameters available for measuring plant vitality, facilitating their calculation and use. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Aerodynamic performances of three fan stator designs operating with rotor having tip speed of 337 meters per second and pressure ratio of 1.54. Relation of analytical code calculations to experimental performance

NASA Technical Reports Server (NTRS)

Gelder, T. F.; Schmidt, J. F.; Esgar, G. M.

1980-01-01

A hub-to-shroud and a blade-to-blade internal-flow analysis code, both inviscid and basically subsonic, were used to calculate the flow parameters within four stator-blade rows. The produced ratios of maximum suction-surface velocity to trailing-edge velocity correlated well in the midspan region, with the measured total-parameters over the minimum-loss to near stall operating range for all stators and speeds studied. The potential benefits of a blade designed with the aid of these flow analysis codes are illustrated by a proposed redesign of one of the four stators studied. An overall efficiency improvement of 1.6 points above the peak measured for that stator is predicted for the redesign.

Slice simulation from a model of the parenchymous vascularization to evaluate texture features: work in progress.

PubMed

Rolland, Y; Bézy-Wendling, J; Duvauferrier, R; Coatrieux, J L

1999-03-01

To demonstrate the usefulness of a model of the parenchymous vascularization to evaluate texture analysis methods. Slices with thickness varying from 1 to 4 mm were reformatted from a 3D vascular model corresponding to either normal tissue perfusion or local hypervascularization. Parameters of statistical methods were measured on 16128x128 regions of interest, and mean values and standard deviation were calculated. For each parameter, the performances (discrimination power and stability) were evaluated. Among 11 calculated statistical parameters, three (homogeneity, entropy, mean of gradients) were found to have a good discriminating power to differentiate normal perfusion from hypervascularization, but only the gradient mean was found to have a good stability with respect to the thickness. Five parameters (run percentage, run length distribution, long run emphasis, contrast, and gray level distribution) were found to have intermediate results. In the remaining three, curtosis and correlation was found to have little discrimination power, skewness none. This 3D vascular model, which allows the generation of various examples of vascular textures, is a powerful tool to assess the performance of texture analysis methods. This improves our knowledge of the methods and should contribute to their a priori choice when designing clinical studies.

Parametric Methods for Determining the Characteristics of Long-Term Metal Strength

NASA Astrophysics Data System (ADS)

Nikitin, V. I.; Rybnikov, A. I.

2018-06-01

A large number of parametric methods were proposed to calculate the characteristics of the long-term strength of metals. All of them are based on the fact that temperature and time are mutually compensating factors in the processes of metal degradation at high temperature under the action of a constant stress. The analysis of the well-known Larson-Miller, Dorn-Shcherby, Menson-Haferd, Graham-Wallace, and Trunin parametric equations is performed. The widely used Larson-Miller parameter was subjected to a detailed analysis. The application of this parameter to the calculation of ultimate long-term strength for steels and alloys is substantiated provided that the laws of exponential dependence on temperature and power dependence on strength for the heat resistance are observed. It is established that the coefficient C in the Larson- Miller equation is a characteristic of the heat resistance and is different for each material. Therefore, the use of a universal constant C = 20 in parametric calculations, as well as an a priori presetting of numerical C values for each individual group of materials, is unacceptable. It is shown in what manner it is possible to determine an exact value of coefficient C for any material of interest as well as to obtain coefficient C depending on stress in case such a dependence is manifested. At present, the calculation of long-term strength characteristics can be performed to a sufficient accuracy using Larson-Miller's parameter and its refinements described therein as well as on the condition that a linear law in logσ- P dependence is observed and calculations in the interpolation range is performed. The use of the presented recommendations makes it possible to obtain a linear parametric logσ- P dependence, which makes it possible to determine to a sufficient accuracy the values of ultimate long-term strength for different materials.

Combined measurement of directional Raman scattering and surface-plasmon-polariton cone from adsorbates on smooth planar gold surfaces

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

Nyamekye, Charles K. A.; Weibel, Stephen C.; Bobbitt, Jonathan M.

Directional-surface-plasmon-coupled Raman scattering (directional RS) has the combined benefits of surface plasmon resonance and Raman spectroscopy, and provides the ability to measure adsorption and monolayer-sensitive chemical information. Directional RS is performed by optically coupling a 50-nm gold film to a Weierstrass prism in the Kretschmann configuration and scanning the angle of the incident laser under total internal reflection. The collected parameters on the prism side of the interface include a full surface-plasmon-polariton cone and the full Raman signal radiating from the cone as a function of incident angle. An instrument for performing directional RS and a quantitative study of themore » instrumental parameters are herein reported. To test the sensitivity and quantify the instrument parameters, self-assembled monolayers and 10 to 100-nm polymer films are studied. The signals are found to be well-modeled by two calculated angle-dependent parameters: three-dimensional finite-difference time-domain calculations of the electric field generated in the sample layer and projected to the far-field, and Fresnel calculations of the reflected light intensity. This is the first report of the quantitative study of the full surface-plasmon-polariton cone intensity, cone diameter, and directional Raman signal as a function of incident angle. We propose that directional RS is a viable alternative to surface plasmon resonance when added chemical information is beneficial.« less

Combined measurement of directional Raman scattering and surface-plasmon-polariton cone from adsorbates on smooth planar gold surfaces

DOE PAGES

Nyamekye, Charles K. A.; Weibel, Stephen C.; Bobbitt, Jonathan M.; ...

2017-09-15

Directional-surface-plasmon-coupled Raman scattering (directional RS) has the combined benefits of surface plasmon resonance and Raman spectroscopy, and provides the ability to measure adsorption and monolayer-sensitive chemical information. Directional RS is performed by optically coupling a 50-nm gold film to a Weierstrass prism in the Kretschmann configuration and scanning the angle of the incident laser under total internal reflection. The collected parameters on the prism side of the interface include a full surface-plasmon-polariton cone and the full Raman signal radiating from the cone as a function of incident angle. An instrument for performing directional RS and a quantitative study of themore » instrumental parameters are herein reported. To test the sensitivity and quantify the instrument parameters, self-assembled monolayers and 10 to 100-nm polymer films are studied. The signals are found to be well-modeled by two calculated angle-dependent parameters: three-dimensional finite-difference time-domain calculations of the electric field generated in the sample layer and projected to the far-field, and Fresnel calculations of the reflected light intensity. This is the first report of the quantitative study of the full surface-plasmon-polariton cone intensity, cone diameter, and directional Raman signal as a function of incident angle. We propose that directional RS is a viable alternative to surface plasmon resonance when added chemical information is beneficial.« less

Estimated critical conditions for UO{sub 2}F{sub 2}--H{sub 2}O systems in fully water-reflected spherical geometry

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

Jordan, W.C.; Turner, J.C.

1992-12-01

The purpose of this report is to document reference calculations performed using the SCALE-4.0 code system to determine the critical parameters of UO{sub 2}F{sub 2}-H{sub 2}O spheres. The calculations are an extension of those documented in ORNL/CSD/TM-284. Specifically, the data for low-enriched UO{sub 2}F{sub 2}-H{sub 2}O spheres have been extended to highly enriched uranium. These calculations, together with those reported in ORNL/CSD/TM-284, provide a consistent set of critical parameters (k{sub {infinity}}, volume, mass, mass of water) for UO{sub 2}F{sub 2} and water over the full range of enrichment and moderation ratio.

The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

2018-03-01

The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

PubMed

Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

2017-07-28

We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

A new parametric method to smooth time-series data of metabolites in metabolic networks.

PubMed

Miyawaki, Atsuko; Sriyudthsak, Kansuporn; Hirai, Masami Yokota; Shiraishi, Fumihide

2016-12-01

Mathematical modeling of large-scale metabolic networks usually requires smoothing of metabolite time-series data to account for measurement or biological errors. Accordingly, the accuracy of smoothing curves strongly affects the subsequent estimation of model parameters. Here, an efficient parametric method is proposed for smoothing metabolite time-series data, and its performance is evaluated. To simplify parameter estimation, the method uses S-system-type equations with simple power law-type efflux terms. Iterative calculation using this method was found to readily converge, because parameters are estimated stepwise. Importantly, smoothing curves are determined so that metabolite concentrations satisfy mass balances. Furthermore, the slopes of smoothing curves are useful in estimating parameters, because they are probably close to their true behaviors regardless of errors that may be present in the actual data. Finally, calculations for each differential equation were found to converge in much less than one second if initial parameters are set at appropriate (guessed) values. Copyright © 2016 Elsevier Inc. All rights reserved.

Technical Note: Development and performance of a software tool for quality assurance of online replanning with a conventional Linac or MR-Linac.

PubMed

Chen, Guang-Pei; Ahunbay, Ergun; Li, X Allen

2016-04-01

To develop an integrated quality assurance (QA) software tool for online replanning capable of efficiently and automatically checking radiation treatment (RT) planning parameters and gross plan quality, verifying treatment plan data transfer from treatment planning system (TPS) to record and verify (R&V) system, performing a secondary monitor unit (MU) calculation with or without a presence of a magnetic field from MR-Linac, and validating the delivery record consistency with the plan. The software tool, named ArtQA, was developed to obtain and compare plan and treatment parameters from both the TPS and the R&V system database. The TPS data are accessed via direct file reading and the R&V data are retrieved via open database connectivity and structured query language. Plan quality is evaluated with both the logical consistency of planning parameters and the achieved dose-volume histograms. Beams in between the TPS and R&V system are matched based on geometry configurations. To consider the effect of a 1.5 T transverse magnetic field from MR-Linac in the secondary MU calculation, a method based on modified Clarkson integration algorithm was developed and tested for a series of clinical situations. ArtQA has been used in their clinic and can quickly detect inconsistencies and deviations in the entire RT planning process. With the use of the ArtQA tool, the efficiency for plan check including plan quality, data transfer, and delivery check can be improved by at least 60%. The newly developed independent MU calculation tool for MR-Linac reduces the difference between the plan and calculated MUs by 10%. The software tool ArtQA can be used to perform a comprehensive QA check from planning to delivery with conventional Linac or MR-Linac and is an essential tool for online replanning where the QA check needs to be performed rapidly.

Technical Note: Development and performance of a software tool for quality assurance of online replanning with a conventional Linac or MR-Linac

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

Chen, Guang-Pei, E-mail: gpchen@mcw.edu; Ahunbay, Ergun; Li, X. Allen

Purpose: To develop an integrated quality assurance (QA) software tool for online replanning capable of efficiently and automatically checking radiation treatment (RT) planning parameters and gross plan quality, verifying treatment plan data transfer from treatment planning system (TPS) to record and verify (R&V) system, performing a secondary monitor unit (MU) calculation with or without a presence of a magnetic field from MR-Linac, and validating the delivery record consistency with the plan. Methods: The software tool, named ArtQA, was developed to obtain and compare plan and treatment parameters from both the TPS and the R&V system database. The TPS data aremore » accessed via direct file reading and the R&V data are retrieved via open database connectivity and structured query language. Plan quality is evaluated with both the logical consistency of planning parameters and the achieved dose–volume histograms. Beams in between the TPS and R&V system are matched based on geometry configurations. To consider the effect of a 1.5 T transverse magnetic field from MR-Linac in the secondary MU calculation, a method based on modified Clarkson integration algorithm was developed and tested for a series of clinical situations. Results: ArtQA has been used in their clinic and can quickly detect inconsistencies and deviations in the entire RT planning process. With the use of the ArtQA tool, the efficiency for plan check including plan quality, data transfer, and delivery check can be improved by at least 60%. The newly developed independent MU calculation tool for MR-Linac reduces the difference between the plan and calculated MUs by 10%. Conclusions: The software tool ArtQA can be used to perform a comprehensive QA check from planning to delivery with conventional Linac or MR-Linac and is an essential tool for online replanning where the QA check needs to be performed rapidly.« less

Performance enhancement of linear stirling cryocoolers

NASA Astrophysics Data System (ADS)

Korf, Herbert; Ruehlich, Ingo; Wiedmann, Th.

2000-12-01

Performance and reliability parameters of the AIM Stirling coolers have been presented in several previous publications. This paper focuses on recent developments at AIM for the COP improvement of cryocoolers in IR-detectors and systems applications. Improved COP of cryocoolers is a key for optimized form factors, weight and reliability. In addition, some systems are critical for minimum input power and consequently minimum electromagnetic interference or magnetic stray fields, heat sinking or minimum stress under high g-level, etc. Although performance parameters and loss mechanism are well understood and can be calculated precisely, several losses still had been excessive and needed to be minimized. The AIM program is based on the SADA I cryocooler, which now is optimized to carry 4.3 W net heat load at 77K. As this program will lead into applications on a space platform, in a next step AIM is introducing flexure bearings and in a final step, an advanced pulse tube cold head will be implemented. The performance of the SADA II cooler is also improved by using the same tools and methods than used for the performance increase of the SADA I cooler by a factor of two. The main features are summarized together with measured or calculated performance data.

Fourier-transform and global contrast interferometer alignment methods

DOEpatents

Goldberg, Kenneth A.

2001-01-01

Interferometric methods are presented to facilitate alignment of image-plane components within an interferometer and for the magnified viewing of interferometer masks in situ. Fourier-transforms are performed on intensity patterns that are detected with the interferometer and are used to calculate pseudo-images of the electric field in the image plane of the test optic where the critical alignment of various components is being performed. Fine alignment is aided by the introduction and optimization of a global contrast parameter that is easily calculated from the Fourier-transform.

An Upwind Multigrid Algorithm for Calculating Flows on Unstructured Grids

NASA Technical Reports Server (NTRS)

Bonhaus, Daryl L.

1993-01-01

An algorithm is described that calculates inviscid, laminar, and turbulent flows on triangular meshes with an upwind discretization. A brief description of the base solver and the multigrid implementation is given, followed by results that consist mainly of convergence rates for inviscid and viscous flows over a NACA four-digit airfoil section. The results show that multigrid does accelerate convergence when the same relaxation parameters that yield good single-grid performance are used; however, larger gains in performance can be realized by doing less work in the relaxation scheme.

Calculation of Hamaker constants in non-aqueous fluid media

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

BELL,NELSON S.; DIMOS,DUANE B.

2000-05-09

Calculations of the Hamaker constants representing the van der Waals interactions between conductor, resistor and dielectric materials are performed using Lifshitz theory. The calculation of the parameters for the Ninham-Parsegian relationship for several non-aqueous liquids has been derived based on literature dielectric data. Discussion of the role of van der Waals forces in the dispersion of particles is given for understanding paste formulation. Experimental measurements of viscosity are presented to show the role of dispersant truncation of attractive van der Waals forces.

Preparation macroconstants to simulate the core of VVER-1000 reactor

NASA Astrophysics Data System (ADS)

Seleznev, V. Y.

2017-01-01

Dynamic model is used in simulators of VVER-1000 reactor for training of operating staff and students. As a code for the simulation of neutron-physical characteristics is used DYNCO code that allows you to perform calculations of stationary, transient and emergency processes in real time to a different geometry of the reactor lattices [1]. To perform calculations using this code, you need to prepare macroconstants for each FA. One way of getting macroconstants is to use the WIMS code, which is based on the use of its own 69-group macroconstants library. This paper presents the results of calculations of FA obtained by the WIMS code for VVER-1000 reactor with different parameters of fuel and coolant, as well as the method of selection of energy groups for further calculation macroconstants.

Response of capacitive micromachined ultrasonic transducers

NASA Astrophysics Data System (ADS)

Ge, Lifeng

2008-10-01

Capacitive micromachined ultrasonic transducers (CMUTs) have been developed for airborne ultrasonic applications, acoustic imaging, and chemical and biological detections. Much attention is also paid how to optimize their performance, so that the accurate simulation of the transmitting response of the CMUTs becomes extremely significant. This paper focuses on determining the total input mechanical impedance accountings for damping, and its resistance part is obtained by the calculated natural frequency and equivalent lumped parameters, and the typical 3-dB bandwidth. Thus, the transmitting response can be calculated by using the input mechanical impedance. Moreover, the equivalent electrical circuit can be also established by the determined lumped parameters.

Modeling the complete Otto cycle: Preliminary version. [computer programming

NASA Technical Reports Server (NTRS)

Zeleznik, F. J.; Mcbride, B. J.

1977-01-01

A description is given of the equations and the computer program being developed to model the complete Otto cycle. The program incorporates such important features as: (1) heat transfer, (2) finite combustion rates, (3) complete chemical kinetics in the burned gas, (4) exhaust gas recirculation, and (5) manifold vacuum or supercharging. Changes in thermodynamic, kinetic and transport data as well as model parameters can be made without reprogramming. Preliminary calculations indicate that: (1) chemistry and heat transfer significantly affect composition and performance, (2) there seems to be a strong interaction among model parameters, and (3) a number of cycles must be calculated in order to obtain steady-state conditions.

Calculation tool for transported geothermal energy using two-step absorption process

DOE Data Explorer

Kyle Gluesenkamp

2016-02-01

This spreadsheet allows the user to calculate parameters relevant to techno-economic performance of a two-step absorption process to transport low temperature geothermal heat some distance (1-20 miles) for use in building air conditioning. The parameters included are (1) energy density of aqueous LiBr and LiCl solutions, (2) transportation cost of trucking solution, and (3) equipment cost for the required chillers and cooling towers in the two-step absorption approach. More information is available in the included public report: "A Technical and Economic Analysis of an Innovative Two-Step Absorption System for Utilizing Low-Temperature Geothermal Resources to Condition Commercial Buildings"

Theoretical Tools and Software for Modeling, Simulation and Control Design of Rocket Test Facilities

NASA Technical Reports Server (NTRS)

Richter, Hanz

2004-01-01

A rocket test stand and associated subsystems are complex devices whose operation requires that certain preparatory calculations be carried out before a test. In addition, real-time control calculations must be performed during the test, and further calculations are carried out after a test is completed. The latter may be required in order to evaluate if a particular test conformed to specifications. These calculations are used to set valve positions, pressure setpoints, control gains and other operating parameters so that a desired system behavior is obtained and the test can be successfully carried out. Currently, calculations are made in an ad-hoc fashion and involve trial-and-error procedures that may involve activating the system with the sole purpose of finding the correct parameter settings. The goals of this project are to develop mathematical models, control methodologies and associated simulation environments to provide a systematic and comprehensive prediction and real-time control capability. The models and controller designs are expected to be useful in two respects: 1) As a design tool, a model is the only way to determine the effects of design choices without building a prototype, which is, in the context of rocket test stands, impracticable; 2) As a prediction and tuning tool, a good model allows to set system parameters off-line, so that the expected system response conforms to specifications. This includes the setting of physical parameters, such as valve positions, and the configuration and tuning of any feedback controllers in the loop.

Optimizing of a high-order digital filter using PSO algorithm

NASA Astrophysics Data System (ADS)

Xu, Fuchun

2018-04-01

A self-adaptive high-order digital filter, which offers opportunity to simplify the process of tuning parameters and further improve the noise performance, is presented in this paper. The parameters of traditional digital filter are mainly tuned by complex calculation, whereas this paper presents a 5th order digital filter to obtain outstanding performance and the parameters of the proposed filter are optimized by swarm intelligent algorithm. Simulation results with respect to the proposed 5th order digital filter, SNR>122dB and the noise floor under -170dB are obtained in frequency range of [5-150Hz]. In further simulation, the robustness of the proposed 5th order digital is analyzed.

Simulating the X-Ray Image Contrast to Set-Up Techniques with Desired Flaw Detectability

NASA Technical Reports Server (NTRS)

Koshti, Ajay M.

2015-01-01

The paper provides simulation data of previous work by the author in developing a model for estimating detectability of crack-like flaws in radiography. The methodology is being developed to help in implementation of NASA Special x-ray radiography qualification, but is generically applicable to radiography. The paper describes a method for characterizing X-ray detector resolution for crack detection. Applicability of ASTM E 2737 resolution requirements to the model are also discussed. The paper describes a model for simulating the detector resolution. A computer calculator application, discussed here, also performs predicted contrast and signal-to-noise ratio calculations. Results of various simulation runs in calculating x-ray flaw size parameter and image contrast for varying input parameters such as crack depth, crack width, part thickness, x-ray angle, part-to-detector distance, part-to-source distance, source sizes, and detector sensitivity and resolution are given as 3D surfaces. These results demonstrate effect of the input parameters on the flaw size parameter and the simulated image contrast of the crack. These simulations demonstrate utility of the flaw size parameter model in setting up x-ray techniques that provide desired flaw detectability in radiography. The method is applicable to film radiography, computed radiography, and digital radiography.

SigrafW: An easy-to-use program for fitting enzyme kinetic data.

PubMed

Leone, Francisco Assis; Baranauskas, José Augusto; Furriel, Rosa Prazeres Melo; Borin, Ivana Aparecida

2005-11-01

SigrafW is Windows-compatible software developed using the Microsoft® Visual Basic Studio program that uses the simplified Hill equation for fitting kinetic data from allosteric and Michaelian enzymes. SigrafW uses a modified Fibonacci search to calculate maximal velocity (V), the Hill coefficient (n), and the enzyme-substrate apparent dissociation constant (K). The estimation of V, K, and the sum of the squares of residuals is performed using a Wilkinson nonlinear regression at any Hill coefficient (n). In contrast to many currently available kinetic analysis programs, SigrafW shows several advantages for the determination of kinetic parameters of both hyperbolic and nonhyperbolic saturation curves. No initial estimates of the kinetic parameters are required, a measure of the goodness-of-the-fit for each calculation performed is provided, the nonlinear regression used for calculations eliminates the statistical bias inherent in linear transformations, and the software can be used for enzyme kinetic simulations either for educational or research purposes. Persons interested in receiving a free copy of the software should contact Dr. F. A. Leone. Copyright © 2005 International Union of Biochemistry and Molecular Biology, Inc.

Determination of Rotordynamic Coefficients for Labyrinth Seals and Application to Rotordynamic Design Calculations

NASA Technical Reports Server (NTRS)

Weiser, P.; Nordmann, R.

1991-01-01

In today's rotordynamic calculations, the input parameters for a finite element analysis (FEA) determine very much the reliability of eigenvalue and eigenmode predictions. While modeling of an elastic structure by means of beam elements etc. is relatively straightforward to perform and the input data for journal bearings are usually known exactly enough, the determination of stiffness and damping for labyrinth seals is still the subject of many investigations. Therefore, the rotordynamic influence of labyrinths is often not included in FEA for rotating machinery because of a lack of computer programs to calculate these parameters. This circumstance can give rise to severe vibration problems especially for high performance turbines or compressors, resulting in remarkable economic losses. The forces generated in labyrinths can be described for small motions around the seal center with a linearized force-motion relationship. Several years ago, we started with the development of computer codes for the determination of rotordynamic seal coefficients. Our different approaches to evaluate the dynamic fluid forces generated by turbulent, compressible seal flow are introduced.

Constitutive behavior of as-cast AA1050, AA3104, and AA5182

NASA Astrophysics Data System (ADS)

van Haaften, W. M.; Magnin, B.; Kool, W. H.; Katgerman, L.

2002-07-01

Recent thermomechanical modeling to calculate the stress field in industrially direct-chill (DC) cast-aluminum slabs has been successful, but lack of material data limits the accuracy of these calculations. Therefore, the constitutive behavior of three aluminum alloys (AA1050, AA3104, and AA5182) was determined in the as-cast condition using tensile tests at low strain rates and from room temperature to solidus temperature. The parameters of two constitutive equations, the extended Ludwik equation and a combination of the Sellars-Tegart equation with a hardening law, were determined. In order to study the effect of recovery, the constitutive behavior after prestraining at higher temperatures was also investigated. To evaluate the quantified constitutive equations, tensile tests were performed simulating the deformation and cooling history experienced by the material during casting. It is concluded that both constitutive equations perform well, but the combined hardening-Sellars-Tegart (HST) equation has temperature-independent parameters, which makes it easier to implement in a DC casting model. Further, the deformation history of the ingot should be taken into account for accurate stress calculations.

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.

PubMed

Giese, Timothy J; York, Darrin M

2018-03-13

There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.

Self-diffusion and conductivity in an ultracold strongly coupled plasma: Calculation by the method of molecular dynamics

NASA Astrophysics Data System (ADS)

Zelener, B. B.; Zelener, B. V.; Manykin, E. A.; Bronin, S. Ya; Bobrov, A. A.; Khikhlukha, D. R.

2018-01-01

We present results of calculations by the method of molecular dynamics of self-diffusion and conductivity of electron and ion components of ultracold plasma in a comparison with available theoretical and experimental data. For the ion self-diffusion coefficient, good agreement was obtained with experiments on ultracold plasma. The results of the calculation of self-diffusion also agree well with other calculations performed for the same values of the coupling parameter, but at high temperatures. The difference in the results of the conductivity calculations on the basis of the current autocorrelation function and on the basis of the diffusion coefficient is discussed.

Experimental Line List of Water Vapor Absorption Lines in the Spectral Ranges 1850 - 2280 CM-1 and 2390-4000 CM-1

NASA Astrophysics Data System (ADS)

Loos, Joep; Birk, Manfred; Wagner, Georg

2017-06-01

A new experimental line parameter list of water vapor absorption lines in the spectral ranges 1850 - 2280 cm-1 and 2390 - 4000 cm-1 is presented. The line list is based on the analysis of several transmittance spectra measured using a Bruker IFS 125 HR high resolution Fourier transform spectrometer. A total of 54 measurements of pure water and water/air-mixtures at 296 K as well as water/air-mixtures at high and low temperatures were performed. A multispectrum fitting approach was used applying a quadratic speed-dependent hard collision line shape model in the Hartmann-Tran implementation extended to account for line mixing in the Rosenkranz approximation in order to retrieve line positions, intensities, self- and air-broadening parameters, their speed-dependence, self- and air-shifts as well as line mixing and in some cases collisional narrowing parameters. Additionally, temperature dependence parameters for widths, shifts and in a few cases line mixing were retrieved. For every parameter an extensive error estimation calculation was performed identifying and specifying systematic error sources. The resulting parameters are compared to the databases HITRAN12 as well as experimental values. For intensities, a detailed comparison to results of recent ab initio calculations performed at University College London was done showing an agreement within 2 % for a majority of the data. However, for some bands there are systematic deviations attributed to ab initio calculation errors. .H. Ngo et al. JQSRT 129, 89-100 (2013) doi:10.1016/j.jqsrt.2013.05.034; JQSRT 134, 105 (2014) doi:10.1016/j.jqsrt.2013.10.016. H. Tran et al. JQSRT 129, 199-203 (2013) doi:10.1016/j.jqsrt.2013.06.015; JQSRT 134, 104 (2014) doi:10.1016/j.jqsrt.2013.10.015. L.S. Rothman et al. JQSRT 130, 4-50 (2013) doi:10.1016/j.jqsrt.2013.07.002. N. Jacquinet-Husson et al. JMS 112, 2395-2445 (2016) doi:10.1016/j.jms.2016.06.007.

Route towards cylindrical cloaking at visible frequencies using an optimization algorithm

NASA Astrophysics Data System (ADS)

Rottler, Andreas; Krüger, Benjamin; Heitmann, Detlef; Pfannkuche, Daniela; Mendach, Stefan

2012-12-01

We derive a model based on the Maxwell-Garnett effective-medium theory that describes a cylindrical cloaking shell composed of metal rods which are radially aligned in a dielectric host medium. We propose and demonstrate a minimization algorithm that calculates for given material parameters the optimal geometrical parameters of the cloaking shell such that its effective optical parameters fit the best to the required permittivity distribution for cylindrical cloaking. By means of sophisticated full-wave simulations we find that a cylindrical cloak with good performance using silver as the metal can be designed with our algorithm for wavelengths in the red part of the visible spectrum (623nm <λ<773nm). We also present a full-wave simulation of such a cloak at an exemplary wavelength of λ=729nm (ℏω=1.7eV) which indicates that our model is useful to find design rules of cloaks with good cloaking performance. Our calculations investigate a structure that is easy to fabricate using standard preparation techniques and therefore pave the way to a realization of guiding light around an object at visible frequencies, thus rendering it invisible.

Easy handling of tectonic data: the programs TectonicVB for Mac and TectonicsFP for Windows™

NASA Astrophysics Data System (ADS)

Ortner, Hugo; Reiter, Franz; Acs, Peter

2002-12-01

TectonicVB for Macintosh and TectonicsFP for Windows TM operating systems are two menu-driven computer programs which allow the shared use of data on these environments. The programs can produce stereographic plots of orientation data (great circles, poles, lineations). Frequently used statistical procedures like calculation of eigenvalues and eigenvectors, calculation of mean vector with concentration parameters and confidence cone can be easily performed. Fault data can be plotted in stereographic projection (Angelier and Hoeppener plots). Sorting of datasets into homogeneous subsets and rotation of tectonic data can be performed in interactive two-diagram windows. The paleostress tensor can be calculated from fault data sets using graphical (calculation of kinematic axes and right dihedra method) or mathematical methods (direct inversion or numerical dynamical analysis). The calculations can be checked in dimensionless Mohr diagrams and fluctuation histograms.

Numerical investigation of design and operational parameters on CHI spheromak performance

NASA Astrophysics Data System (ADS)

O'Bryan, J. B.; Romero-Talamas, C. A.; Woodruff, S.

2016-10-01

Nonlinear, extended-MHD computation with the NIMROD code is used to explore magnetic self-organization and performance with respect to externally controllable parameters in spheromaks formed with coaxial helicity injection. The goal of this study is to inform the design and operational parameters of proposed proof-of-principle spheromak experiment. The calculations explore multiple distinct phases of evolution (including adiabatic magnetic compression), which must be explored and optimized separately. Results indicate that modest changes to the design and operation of past experiments, e.g. SSPX [E.B. Hooper et al. PPCF 2012], could have significantly improved the plasma-current injector coupling efficiency and performance, particularly with respect to peak temperature and lifetime. Though we frequently characterize performance relative to SSPX, we are also exploring fundamentally different designs and modes of operation, e.g. flux compression. This work is supported by DAPRA under Grant No. N66001-14-1-4044.

Instruction-Level Characterization of Scientific Computing Applications Using Hardware Performance Counters

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

Luo, Y.; Cameron, K.W.

1998-11-24

Workload characterization has been proven an essential tool to architecture design and performance evaluation in both scientific and commercial computing areas. Traditional workload characterization techniques include FLOPS rate, cache miss ratios, CPI (cycles per instruction or IPC, instructions per cycle) etc. With the complexity of sophisticated modern superscalar microprocessors, these traditional characterization techniques are not powerful enough to pinpoint the performance bottleneck of an application on a specific microprocessor. They are also incapable of immediately demonstrating the potential performance benefit of any architectural or functional improvement in a new processor design. To solve these problems, many people rely on simulators,more » which have substantial constraints especially on large-scale scientific computing applications. This paper presents a new technique of characterizing applications at the instruction level using hardware performance counters. It has the advantage of collecting instruction-level characteristics in a few runs virtually without overhead or slowdown. A variety of instruction counts can be utilized to calculate some average abstract workload parameters corresponding to microprocessor pipelines or functional units. Based on the microprocessor architectural constraints and these calculated abstract parameters, the architectural performance bottleneck for a specific application can be estimated. In particular, the analysis results can provide some insight to the problem that only a small percentage of processor peak performance can be achieved even for many very cache-friendly codes. Meanwhile, the bottleneck estimation can provide suggestions about viable architectural/functional improvement for certain workloads. Eventually, these abstract parameters can lead to the creation of an analytical microprocessor pipeline model and memory hierarchy model.« less

PARAMETER MONITORING FOR REAL-TIME ELECTROSTATIC PRECIPITATOR TROUBLESHOOTING

EPA Science Inventory

The paper discusses detailed numerical calculations of particle charge and extinction coefficient performed using current models. The results suggest that information about rapping reentrainment, back corona, and, possibly, sulfuric acid condensation can be gained from simultaneo...

DenInv3D: a geophysical software for three-dimensional density inversion of gravity field data

NASA Astrophysics Data System (ADS)

Tian, Yu; Ke, Xiaoping; Wang, Yong

2018-04-01

This paper presents a three-dimensional density inversion software called DenInv3D that operates on gravity and gravity gradient data. The software performs inversion modelling, kernel function calculation, and inversion calculations using the improved preconditioned conjugate gradient (PCG) algorithm. In the PCG algorithm, due to the uncertainty of empirical parameters, such as the Lagrange multiplier, we use the inflection point of the L-curve as the regularisation parameter. The software can construct unequally spaced grids and perform inversions using such grids, which enables changing the resolution of the inversion results at different depths. Through inversion of airborne gradiometry data on the Australian Kauring test site, we discovered that anomalous blocks of different sizes are present within the study area in addition to the central anomalies. The software of DenInv3D can be downloaded from http://159.226.162.30.

Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.

PubMed

Jirousková, Zuzana; Vareková, Radka Svobodová; Vanek, Jakub; Koca, Jaroslav

2009-05-01

The electronegativity equalization method (EEM) was developed by Mortier et al. as a semiempirical method based on the density-functional theory. After parameterization, in which EEM parameters A(i), B(i), and adjusting factor kappa are obtained, this approach can be used for calculation of average electronegativity and charge distribution in a molecule. The aim of this work is to perform the EEM parameterization using the Merz-Kollman-Singh (MK) charge distribution scheme obtained from B3LYP/6-31G* and HF/6-31G* calculations. To achieve this goal, we selected a set of 380 organic molecules from the Cambridge Structural Database (CSD) and used the methodology, which was recently successfully applied to EEM parameterization to calculate the HF/STO-3G Mulliken charges on large sets of molecules. In the case of B3LYP/6-31G* MK charges, we have improved the EEM parameters for already parameterized elements, specifically C, H, N, O, and F. Moreover, EEM parameters for S, Br, Cl, and Zn, which have not as yet been parameterized for this level of theory and basis set, we also developed. In the case of HF/6-31G* MK charges, we have developed the EEM parameters for C, H, N, O, S, Br, Cl, F, and Zn that have not been parameterized for this level of theory and basis set so far. The obtained EEM parameters were verified by a previously developed validation procedure and used for the charge calculation on a different set of 116 organic molecules from the CSD. The calculated EEM charges are in a very good agreement with the quantum mechanically obtained ab initio charges. 2008 Wiley Periodicals, Inc.

Instruction-level performance modeling and characterization of multimedia applications

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

Luo, Y.; Cameron, K.W.

1999-06-01

One of the challenges for characterizing and modeling realistic multimedia applications is the lack of access to source codes. On-chip performance counters effectively resolve this problem by monitoring run-time behaviors at the instruction-level. This paper presents a novel technique of characterizing and modeling workloads at the instruction level for realistic multimedia applications using hardware performance counters. A variety of instruction counts are collected from some multimedia applications, such as RealPlayer, GSM Vocoder, MPEG encoder/decoder, and speech synthesizer. These instruction counts can be used to form a set of abstract characteristic parameters directly related to a processor`s architectural features. Based onmore » microprocessor architectural constraints and these calculated abstract parameters, the architectural performance bottleneck for a specific application can be estimated. Meanwhile, the bottleneck estimation can provide suggestions about viable architectural/functional improvement for certain workloads. The biggest advantage of this new characterization technique is a better understanding of processor utilization efficiency and architectural bottleneck for each application. This technique also provides predictive insight of future architectural enhancements and their affect on current codes. In this paper the authors also attempt to model architectural effect on processor utilization without memory influence. They derive formulas for calculating CPI{sub 0}, CPI without memory effect, and they quantify utilization of architectural parameters. These equations are architecturally diagnostic and predictive in nature. Results provide promise in code characterization, and empirical/analytical modeling.« less

Analytical flow duration curves for summer streamflow in Switzerland

NASA Astrophysics Data System (ADS)

Santos, Ana Clara; Portela, Maria Manuela; Rinaldo, Andrea; Schaefli, Bettina

2018-04-01

This paper proposes a systematic assessment of the performance of an analytical modeling framework for streamflow probability distributions for a set of 25 Swiss catchments. These catchments show a wide range of hydroclimatic regimes, including namely snow-influenced streamflows. The model parameters are calculated from a spatially averaged gridded daily precipitation data set and from observed daily discharge time series, both in a forward estimation mode (direct parameter calculation from observed data) and in an inverse estimation mode (maximum likelihood estimation). The performance of the linear and the nonlinear model versions is assessed in terms of reproducing observed flow duration curves and their natural variability. Overall, the nonlinear model version outperforms the linear model for all regimes, but the linear model shows a notable performance increase with catchment elevation. More importantly, the obtained results demonstrate that the analytical model performs well for summer discharge for all analyzed streamflow regimes, ranging from rainfall-driven regimes with summer low flow to snow and glacier regimes with summer high flow. These results suggest that the model's encoding of discharge-generating events based on stochastic soil moisture dynamics is more flexible than previously thought. As shown in this paper, the presence of snowmelt or ice melt is accommodated by a relative increase in the discharge-generating frequency, a key parameter of the model. Explicit quantification of this frequency increase as a function of mean catchment meteorological conditions is left for future research.

Machine learning classifiers for glaucoma diagnosis based on classification of retinal nerve fibre layer thickness parameters measured by Stratus OCT.

PubMed

Bizios, Dimitrios; Heijl, Anders; Hougaard, Jesper Leth; Bengtsson, Boel

2010-02-01

To compare the performance of two machine learning classifiers (MLCs), artificial neural networks (ANNs) and support vector machines (SVMs), with input based on retinal nerve fibre layer thickness (RNFLT) measurements by optical coherence tomography (OCT), on the diagnosis of glaucoma, and to assess the effects of different input parameters. We analysed Stratus OCT data from 90 healthy persons and 62 glaucoma patients. Performance of MLCs was compared using conventional OCT RNFLT parameters plus novel parameters such as minimum RNFLT values, 10th and 90th percentiles of measured RNFLT, and transformations of A-scan measurements. For each input parameter and MLC, the area under the receiver operating characteristic curve (AROC) was calculated. There were no statistically significant differences between ANNs and SVMs. The best AROCs for both ANN (0.982, 95%CI: 0.966-0.999) and SVM (0.989, 95% CI: 0.979-1.0) were based on input of transformed A-scan measurements. Our SVM trained on this input performed better than ANNs or SVMs trained on any of the single RNFLT parameters (p < or = 0.038). The performance of ANNs and SVMs trained on minimum thickness values and the 10th and 90th percentiles were at least as good as ANNs and SVMs with input based on the conventional RNFLT parameters. No differences between ANN and SVM were observed in this study. Both MLCs performed very well, with similar diagnostic performance. Input parameters have a larger impact on diagnostic performance than the type of machine classifier. Our results suggest that parameters based on transformed A-scan thickness measurements of the RNFL processed by machine classifiers can improve OCT-based glaucoma diagnosis.

Greater association of peak neuromuscular performance with cortical bone geometry, bone mass and bone strength than bone density: A study in 417 older women.

PubMed

Belavý, Daniel L; Armbrecht, Gabriele; Blenk, Tilo; Bock, Oliver; Börst, Hendrikje; Kocakaya, Emine; Luhn, Franziska; Rantalainen, Timo; Rawer, Rainer; Tomasius, Frederike; Willnecker, Johannes; Felsenberg, Dieter

2016-02-01

We evaluated which aspects of neuromuscular performance are associated with bone mass, density, strength and geometry. 417 women aged 60-94years were examined. Countermovement jump, sit-to-stand test, grip strength, forearm and calf muscle cross-sectional area, areal bone mineral content and density (aBMC and aBMD) at the hip and lumbar spine via dual X-ray absorptiometry, and measures of volumetric vBMC and vBMD, bone geometry and section modulus at 4% and 66% of radius length and 4%, 38% and 66% of tibia length via peripheral quantitative computed tomography were performed. The first principal component of the neuromuscular variables was calculated to generate a summary neuromuscular variable. Percentage of total variance in bone parameters explained by the neuromuscular parameters was calculated. Step-wise regression was also performed. At all pQCT bone sites (radius, ulna, tibia, fibula), a greater percentage of total variance in measures of bone mass, cortical geometry and/or bone strength was explained by peak neuromuscular performance than for vBMD. Sit-to-stand performance did not relate strongly to bone parameters. No obvious differential in the explanatory power of neuromuscular performance was seen for DXA aBMC versus aBMD. In step-wise regression, bone mass, cortical morphology, and/or strength remained significant in relation to the first principal component of the neuromuscular variables. In no case was vBMD positively related to neuromuscular performance in the final step-wise regression models. Peak neuromuscular performance has a stronger relationship with leg and forearm bone mass and cortical geometry as well as proximal forearm section modulus than with vBMD. Copyright © 2015 Elsevier Inc. All rights reserved.

Use of the SLW index to calculate growth function in the sea cucumber Isostichopus badionotus

PubMed Central

Poot-Salazar, Alicia; Hernández-Flores, Álvaro; Ardisson, Pedro-Luis

2014-01-01

Age and growth analysis is essential to fisheries management. Indirect methods to calculate growth are widely used; however, length frequency data analysis in sea cucumbers is complicated by high data variability caused by body wall elasticity. Here we calculated Isostichopus badionotus parameters of the von Bertalanffy growth function. In order to address bias produced by body wall elasticity, we compared the performance of four measurements and one compound index that combines different biometric parameters: the square root of the length-width product (SLW). Results showed that variability in length data due to body wall elasticity was controlled by using body length (Le) from the SLW compound index. Growth in I. badionotus follows a negative allometric tendency. Slow or zero growth periods were observed during October and November, when weather conditions were adverse. PMID:24909262

Interactive spectral analyzer and comparator (ISAAC)

NASA Astrophysics Data System (ADS)

Latković, O.; Cséki, A.; Vince, I.

2003-10-01

We are developing an application for graphical comparison of observed and synthetic spectra (ISAAC). Synthetic spectrum calculation is performed by SPECTRUM, Stellar Spectral Synthesis Program by Richard O. Gray that we use with his kind permission. This program computes line profiles under LTE conditions in the given wavelength interval using a stellar (solar) atmosphere model, a spectral line data list (wavelength, energy levels, oscillator strengths, and damping constants), a file containing data for atoms and molecules, as well as a data file for hydrogen line profiles calculation. ISAAC offers a simple interface for viewing and changing any atomic parameter SPECTRUM uses for line profile calculation, enabling quick comparison of the new synthetic line profile with the observed one. In this way parameters like relative abundances, oscillator strengths and van der Waals damping constants can be improved, achieving a better agreement with the observed spectrum.

Parameter Transient Behavior Analysis on Fault Tolerant Control System

NASA Technical Reports Server (NTRS)

Belcastro, Christine (Technical Monitor); Shin, Jong-Yeob

2003-01-01

In a fault tolerant control (FTC) system, a parameter varying FTC law is reconfigured based on fault parameters estimated by fault detection and isolation (FDI) modules. FDI modules require some time to detect fault occurrences in aero-vehicle dynamics. This paper illustrates analysis of a FTC system based on estimated fault parameter transient behavior which may include false fault detections during a short time interval. Using Lyapunov function analysis, the upper bound of an induced-L2 norm of the FTC system performance is calculated as a function of a fault detection time and the exponential decay rate of the Lyapunov function.

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

NASA Astrophysics Data System (ADS)

Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-04-01

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

An architecture for efficient gravitational wave parameter estimation with multimodal linear surrogate models

NASA Astrophysics Data System (ADS)

O'Shaughnessy, Richard; Blackman, Jonathan; Field, Scott E.

2017-07-01

The recent direct observation of gravitational waves has further emphasized the desire for fast, low-cost, and accurate methods to infer the parameters of gravitational wave sources. Due to expense in waveform generation and data handling, the cost of evaluating the likelihood function limits the computational performance of these calculations. Building on recently developed surrogate models and a novel parameter estimation pipeline, we show how to quickly generate the likelihood function as an analytic, closed-form expression. Using a straightforward variant of a production-scale parameter estimation code, we demonstrate our method using surrogate models of effective-one-body and numerical relativity waveforms. Our study is the first time these models have been used for parameter estimation and one of the first ever parameter estimation calculations with multi-modal numerical relativity waveforms, which include all \\ell ≤slant 4 modes. Our grid-free method enables rapid parameter estimation for any waveform with a suitable reduced-order model. The methods described in this paper may also find use in other data analysis studies, such as vetting coincident events or the computation of the coalescing-compact-binary detection statistic.

Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

PubMed

Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

2014-12-26

Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

The Impact of the Grid Size on TomoTherapy for Prostate Cancer

PubMed Central

Kawashima, Motohiro; Kawamura, Hidemasa; Onishi, Masahiro; Takakusagi, Yosuke; Okonogi, Noriyuki; Okazaki, Atsushi; Sekihara, Tetsuo; Ando, Yoshitaka; Nakano, Takashi

2017-01-01

Discretization errors due to the digitization of computed tomography images and the calculation grid are a significant issue in radiation therapy. Such errors have been quantitatively reported for a fixed multifield intensity-modulated radiation therapy using traditional linear accelerators. The aim of this study is to quantify the influence of the calculation grid size on the dose distribution in TomoTherapy. This study used ten treatment plans for prostate cancer. The final dose calculation was performed with “fine” (2.73 mm) and “normal” (5.46 mm) grid sizes. The dose distributions were compared from different points of view: the dose-volume histogram (DVH) parameters for planning target volume (PTV) and organ at risk (OAR), the various indices, and dose differences. The DVH parameters were used Dmax, D2%, D2cc, Dmean, D95%, D98%, and Dmin for PTV and Dmax, D2%, and D2cc for OARs. The various indices used were homogeneity index and equivalent uniform dose for plan evaluation. Almost all of DVH parameters for the “fine” calculations tended to be higher than those for the “normal” calculations. The largest difference of DVH parameters for PTV was Dmax and that for OARs was rectal D2cc. The mean difference of Dmax was 3.5%, and the rectal D2cc was increased up to 6% at the maximum and 2.9% on average. The mean difference of D95% for PTV was the smallest among the differences of the other DVH parameters. For each index, whether there was a significant difference between the two grid sizes was determined through a paired t-test. There were significant differences for most of the indices. The dose difference between the “fine” and “normal” calculations was evaluated. Some points around high-dose regions had differences exceeding 5% of the prescription dose. The influence of the calculation grid size in TomoTherapy is smaller than traditional linear accelerators. However, there was a significant difference. We recommend calculating the final dose using the “fine” grid size. PMID:28974860

Relationships of stroke patients' gait parameters with fear of falling.

PubMed

Park, Jin; Yoo, Ingyu

2014-12-01

[Purpose] The purpose of this study was to assess the correlation of gait parameters with fear of falling in stroke survivors. [Subjects] In total, 12 patients with stroke participated. [Methods] The subjects performed on a Biodex Gait Trainer 2 for 5 min to evaluate characteristic gait parameters. The kinematic gait parameters measured were gait speed, step cycle, step length, and time on each foot (step symmetry). All the subjects also completed a fall anxiety survey. [Results] Correlations between gait parameters and fear of falling scores were calculated. There was a moderate degree of correlation between fear of falling scores and the step cycle item of gait parameters. [Conclusions] According to our results, the step cycle gait parameter may be related to increased fall anxiety.

Enhancing the calculation accuracy of performance characteristics of power-generating units by correcting general measurands based on matching energy balances

NASA Astrophysics Data System (ADS)

Shchinnikov, P. A.; Safronov, A. V.

2014-12-01

General principles of a procedure for matching energy balances of thermal power plants (TPPs), whose use enhances the accuracy of information-measuring systems (IMSs) during calculations of performance characteristics (PCs), are stated. To do this, there is the possibility for changing values of measured and calculated variables within intervals determined by measurement errors and regulations. An example of matching energy balances of the thermal power plants with a T-180 turbine is made. The proposed procedure allows one to reduce the divergence of balance equations by 3-4 times. It is shown also that the equipment operation mode affects the profit deficiency. Dependences for the divergence of energy balances on the deviation of input parameters and calculated data for the fuel economy before and after matching energy balances are represented.

Assessing the limitations of the Banister model in monitoring training

PubMed Central

Hellard, Philippe; Avalos, Marta; Lacoste, Lucien; Barale, Frédéric; Chatard, Jean-Claude; Millet, Grégoire P.

2006-01-01

The aim of this study was to carry out a statistical analysis of the Banister model to verify how useful it is in monitoring the training programmes of elite swimmers. The accuracy, the ill-conditioning and the stability of this model were thus investigated. Training loads of nine elite swimmers, measured over one season, were related to performances with the Banister model. Firstly, to assess accuracy, the 95% bootstrap confidence interval (95% CI) of parameter estimates and modelled performances were calculated. Secondly, to study ill-conditioning, the correlation matrix of parameter estimates was computed. Finally, to analyse stability, iterative computation was performed with the same data but minus one performance, chosen randomly. Performances were significantly related to training loads in all subjects (R2= 0.79 ± 0.13, P < 0.05) and the estimation procedure seemed to be stable. Nevertheless, the 95% CI of the most useful parameters for monitoring training were wide τa =38 (17, 59), τf =19 (6, 32), tn =19 (7, 35), tg =43 (25, 61). Furthermore, some parameters were highly correlated making their interpretation worthless. The study suggested possible ways to deal with these problems and reviewed alternative methods to model the training-performance relationships. PMID:16608765

RIPL - Reference Input Parameter Library for Calculation of Nuclear Reactions and Nuclear Data Evaluations

NASA Astrophysics Data System (ADS)

Capote, R.; Herman, M.; Obložinský, P.; Young, P. G.; Goriely, S.; Belgya, T.; Ignatyuk, A. V.; Koning, A. J.; Hilaire, S.; Plujko, V. A.; Avrigeanu, M.; Bersillon, O.; Chadwick, M. B.; Fukahori, T.; Ge, Zhigang; Han, Yinlu; Kailas, S.; Kopecky, J.; Maslov, V. M.; Reffo, G.; Sin, M.; Soukhovitskii, E. Sh.; Talou, P.

2009-12-01

We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released in January 2009, and is available on the Web through http://www-nds.iaea.org/RIPL-3/. This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and γ-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains phenomenological parameterizations based on the modified Fermi gas and superfluid models and microscopic calculations which are based on a realistic microscopic single-particle level scheme. Partial level densities formulae are also recommended. All tabulated total level densities are consistent with both the recommended average neutron resonance parameters and discrete levels. GAMMA contains parameters that quantify giant resonances, experimental gamma-ray strength functions and methods for calculating gamma emission in statistical model codes. The experimental GDR parameters are represented by Lorentzian fits to the photo-absorption cross sections for 102 nuclides ranging from 51V to 239Pu. FISSION includes global prescriptions for fission barriers and nuclear level densities at fission saddle points based on microscopic HFB calculations constrained by experimental fission cross sections.

RIPL - Reference Input Parameter Library for Calculation of Nuclear Reactions and Nuclear Data Evaluations

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

Capote, R.; Herman, M.; Oblozinsky, P.

We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released inmore » January 2009, and is available on the Web through (http://www-nds.iaea.org/RIPL-3/). This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and {gamma}-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains phenomenological parameterizations based on the modified Fermi gas and superfluid models and microscopic calculations which are based on a realistic microscopic single-particle level scheme. Partial level densities formulae are also recommended. All tabulated total level densities are consistent with both the recommended average neutron resonance parameters and discrete levels. GAMMA contains parameters that quantify giant resonances, experimental gamma-ray strength functions and methods for calculating gamma emission in statistical model codes. The experimental GDR parameters are represented by Lorentzian fits to the photo-absorption cross sections for 102 nuclides ranging from {sup 51}V to {sup 239}Pu. FISSION includes global prescriptions for fission barriers and nuclear level densities at fission saddle points based on microscopic HFB calculations constrained by experimental fission cross sections.« less

RIPL-Reference Input Parameter Library for Calculation of Nuclear Reactions and Nuclear Data Evaluations

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

Capote, R.; Herman, M.; Capote,R.

We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released inmore » January 2009, and is available on the Web through http://www-nds.iaea.org/RIPL-3/. This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and {gamma}-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains phenomenological parameterizations based on the modified Fermi gas and superfluid models and microscopic calculations which are based on a realistic microscopic single-particle level scheme. Partial level densities formulae are also recommended. All tabulated total level densities are consistent with both the recommended average neutron resonance parameters and discrete levels. GAMMA contains parameters that quantify giant resonances, experimental gamma-ray strength functions and methods for calculating gamma emission in statistical model codes. The experimental GDR parameters are represented by Lorentzian fits to the photo-absorption cross sections for 102 nuclides ranging from {sup 51}V to {sup 239}Pu. FISSION includes global prescriptions for fission barriers and nuclear level densities at fission saddle points based on microscopic HFB calculations constrained by experimental fission cross sections.« less

Optimization Strategies for Bruch's Membrane Opening Minimum Rim Area Calculation: Sequential versus Simultaneous Minimization.

PubMed

Enders, Philip; Adler, Werner; Schaub, Friederike; Hermann, Manuel M; Diestelhorst, Michael; Dietlein, Thomas; Cursiefen, Claus; Heindl, Ludwig M

2017-10-24

To compare a simultaneously optimized continuous minimum rim surface parameter between Bruch's membrane opening (BMO) and the internal limiting membrane to the standard sequential minimization used for calculating the BMO minimum rim area in spectral domain optical coherence tomography (SD-OCT). In this case-control, cross-sectional study, 704 eyes of 445 participants underwent SD-OCT of the optic nerve head (ONH), visual field testing, and clinical examination. Globally and clock-hour sector-wise optimized BMO-based minimum rim area was calculated independently. Outcome parameters included BMO-globally optimized minimum rim area (BMO-gMRA) and sector-wise optimized BMO-minimum rim area (BMO-MRA). BMO area was 1.89 ± 0.05 mm 2 . Mean global BMO-MRA was 0.97 ± 0.34 mm 2 , mean global BMO-gMRA was 1.01 ± 0.36 mm 2 . Both parameters correlated with r = 0.995 (P < 0.001); mean difference was 0.04 mm 2 (P < 0.001). In all sectors, parameters differed by 3.0-4.2%. In receiver operating characteristics, the calculated area under the curve (AUC) to differentiate glaucoma was 0.873 for BMO-MRA, compared to 0.866 for BMO-gMRA (P = 0.004). Among ONH sectors, the temporal inferior location showed the highest AUC. Optimization strategies to calculate BMO-based minimum rim area led to significantly different results. Imposing an additional adjacency constraint within calculation of BMO-MRA does not improve diagnostic power. Global and temporal inferior BMO-MRA performed best in differentiating glaucoma patients.

An evaluation of TRAC-PF1/MOD1 computer code performance during posttest simulations of Semiscale MOD-2C feedwater line break transients

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

Hall, D.G.: Watkins, J.C.

This report documents an evaluation of the TRAC-PF1/MOD1 reactor safety analysis computer code during computer simulations of feedwater line break transients. The experimental data base for the evaluation included the results of three bottom feedwater line break tests performed in the Semiscale Mod-2C test facility. The tests modeled 14.3% (S-FS-7), 50% (S-FS-11), and 100% (S-FS-6B) breaks. The test facility and the TRAC-PF1/MOD1 model used in the calculations are described. Evaluations of the accuracy of the calculations are presented in the form of comparisons of measured and calculated histories of selected parameters associated with the primary and secondary systems. In additionmore » to evaluating the accuracy of the code calculations, the computational performance of the code during the simulations was assessed. A conclusion was reached that the code is capable of making feedwater line break transient calculations efficiently, but there is room for significant improvements in the simulations that were performed. Recommendations are made for follow-on investigations to determine how to improve future feedwater line break calculations and for code improvements to make the code easier to use.« less

Numerical investigation of design and operation parameters on CHI spheromak performance

NASA Astrophysics Data System (ADS)

O'Bryan, J. B.; Romero-Talamás, C. R.; Woodruff, S.

2017-10-01

Nonlinear, numerical computation with the NIMROD code is used to explore magnetic self-organization in spheromaks formed with coaxial helicity injection, particularly with regard to how externally controllable parameters affect the resulting spheromak performance. The overall goal of our study is to inform the design and operational parameters of a future proof-of-principle spheromak experiment. Our calculations start from vacuum magnetic fields and model multiple distinct phases of evolution. Results indicate that modest changes to the design and operation of past experiments, e.g. SSPX [E.B. Hooper et al. PPCF 2012], could have significantly improved the plasma-current injector coupling efficiency and performance, particularly with respect to peak temperature and lifetime. While we frequently characterize performance relative to SSPX, our conclusions extrapolate to fundamentally different experimental designs. We also explore adiabatic magnetic compression of spheromaks, which may allow for a small-scale, high-performance and high-yield pulsed neutron source. This work is supported by DAPRA under Grant No. N66001-14-1-4044.

A Python tool to set up relative free energy calculations in GROMACS

PubMed Central

Klimovich, Pavel V.; Mobley, David L.

2015-01-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper [14], recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge [16]. Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations. PMID:26487189

Benchmarking of Touschek Beam Lifetime Calculations for the Advanced Photon Source

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

Xiao, A.; Yang, B.

2017-06-25

Particle loss from Touschek scattering is one of the most significant issues faced by present and future synchrotron light source storage rings. For example, the predicted, Touschek-dominated beam lifetime for the Advanced Photon Source (APS) Upgrade lattice in 48-bunch, 200-mA timing mode is only ~ 2 h. In order to understand the reliability of the predicted lifetime, a series of measurements with various beam parameters was performed on the present APS storage ring. This paper first describes the entire process of beam lifetime measurement, then compares measured lifetime with the calculated one by applying the measured beam parameters. The resultsmore » show very good agreement.« less

The strength study of the rotating device driver indexing spatial mechanism

NASA Astrophysics Data System (ADS)

Zakharenkov, N. V.; Kvasov, I. N.

2018-04-01

The indexing spatial mechanisms are widely used in automatic machines. The mechanisms maximum load-bearing capacity measurement is possible based on both the physical and numerical models tests results. The paper deals with the driven disk indexing spatial cam mechanism numerical model at the constant angular cam velocity. The presented mechanism kinematics and geometry parameters and finite element model are analyzed in the SolidWorks design environment. The calculation initial data and missing parameters having been found from the structure analysis were identified. The structure and kinematics analysis revealed the mechanism failures possible reasons. The numerical calculations results showing the structure performance at the contact and bending stresses are represented.

Mice take calculated risks.

PubMed

Kheifets, Aaron; Gallistel, C R

2012-05-29

Animals successfully navigate the world despite having only incomplete information about behaviorally important contingencies. It is an open question to what degree this behavior is driven by estimates of stochastic parameters (brain-constructed models of the experienced world) and to what degree it is directed by reinforcement-driven processes that optimize behavior in the limit without estimating stochastic parameters (model-free adaptation processes, such as associative learning). We find that mice adjust their behavior in response to a change in probability more quickly and abruptly than can be explained by differential reinforcement. Our results imply that mice represent probabilities and perform calculations over them to optimize their behavior, even when the optimization produces negligible material gain.

Mice take calculated risks

PubMed Central

Kheifets, Aaron; Gallistel, C. R.

2012-01-01

Animals successfully navigate the world despite having only incomplete information about behaviorally important contingencies. It is an open question to what degree this behavior is driven by estimates of stochastic parameters (brain-constructed models of the experienced world) and to what degree it is directed by reinforcement-driven processes that optimize behavior in the limit without estimating stochastic parameters (model-free adaptation processes, such as associative learning). We find that mice adjust their behavior in response to a change in probability more quickly and abruptly than can be explained by differential reinforcement. Our results imply that mice represent probabilities and perform calculations over them to optimize their behavior, even when the optimization produces negligible material gain. PMID:22592792

A feasibility study on age-related factors of wrist pulse using principal component analysis.

PubMed

Jang-Han Bae; Young Ju Jeon; Sanghun Lee; Jaeuk U Kim

2016-08-01

Various analysis methods for examining wrist pulse characteristics are needed for accurate pulse diagnosis. In this feasibility study, principal component analysis (PCA) was performed to observe age-related factors of wrist pulse from various analysis parameters. Forty subjects in the age group of 20s and 40s were participated, and their wrist pulse signal and respiration signal were acquired with the pulse tonometric device. After pre-processing of the signals, twenty analysis parameters which have been regarded as values reflecting pulse characteristics were calculated and PCA was performed. As a results, we could reduce complex parameters to lower dimension and age-related factors of wrist pulse were observed by combining-new analysis parameter derived from PCA. These results demonstrate that PCA can be useful tool for analyzing wrist pulse signal.

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

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

Dahms, Rainer N.

2014-12-31

The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

Method and system for detecting a failure or performance degradation in a dynamic system such as a flight vehicle

NASA Technical Reports Server (NTRS)

Miller, Robert H. (Inventor); Ribbens, William B. (Inventor)

2003-01-01

A method and system for detecting a failure or performance degradation in a dynamic system having sensors for measuring state variables and providing corresponding output signals in response to one or more system input signals are provided. The method includes calculating estimated gains of a filter and selecting an appropriate linear model for processing the output signals based on the input signals. The step of calculating utilizes one or more models of the dynamic system to obtain estimated signals. The method further includes calculating output error residuals based on the output signals and the estimated signals. The method also includes detecting one or more hypothesized failures or performance degradations of a component or subsystem of the dynamic system based on the error residuals. The step of calculating the estimated values is performed optimally with respect to one or more of: noise, uncertainty of parameters of the models and un-modeled dynamics of the dynamic system which may be a flight vehicle or financial market or modeled financial system.

Benchmark tests of JENDL-3.2 for thermal and fast reactors

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

Takano, Hideki; Akie, Hiroshi; Kikuchi, Yasuyuki

1994-12-31

Benchmark calculations for a variety of thermal and fast reactors have been performed by using the newly evaluated JENDL-3 Version-2 (JENDL-3.2) file. In the thermal reactor calculations for the uranium and plutonium fueled cores of TRX and TCA, the k{sub eff} and lattice parameters were well predicted. The fast reactor calculations for ZPPR-9 and FCA assemblies showed that the k{sub eff} reactivity worths of Doppler, sodium void and control rod, and reaction rate distribution were in a very good agreement with the experiments.

First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO)

NASA Astrophysics Data System (ADS)

Farooq, Rabia; Mahmood, Tariq; Anwar, Abdul Waheed; Abbasi, Ghadah Niaz

2016-02-01

Semiconductor metal oxides are favorable for their exotic properties like wide band gap, transparency, enhanced charge mobility, and strong luminescence at room temperature. These properties have put metal oxides under limelight, especially ZnO has earned a renowned position in emanate industry for transparent electrodes, electronics, super-capacitors, photo-voltaic cells, gas-sensors, and many more. ZnO is not only environmental friendly but also a highly stable and cheap photo catalytic source naturally available in high abundance. First principles calculation is performed to study optoelectronic properties of ZnO. Geometry optimization of graphene like ZnO (G-ZnO) is preformed using generalized gradient approximation along with hybrid functional (GGA-PBE and GGA-PBE + U) to calculate various structural and electronic parameters of G-ZnO. Employing Hubbard (U) parameter improved band gap and c/a ratio calculation as 1.245 eV and 1.613 respectively; also dielectric constant is calculated as 4.58 (U = 15 eV) which is in accordance with the available experimental data.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

MODFLOW-2000, the U.S. Geological Survey modular ground-water model; user guide to the observation, sensitivity, and parameter-estimation processes and three post-processing programs

USGS Publications Warehouse

Hill, Mary C.; Banta, E.R.; Harbaugh, A.W.; Anderman, E.R.

2000-01-01

This report documents the Observation, Sensitivity, and Parameter-Estimation Processes of the ground-water modeling computer program MODFLOW-2000. The Observation Process generates model-calculated values for comparison with measured, or observed, quantities. A variety of statistics is calculated to quantify this comparison, including a weighted least-squares objective function. In addition, a number of files are produced that can be used to compare the values graphically. The Sensitivity Process calculates the sensitivity of hydraulic heads throughout the model with respect to specified parameters using the accurate sensitivity-equation method. These are called grid sensitivities. If the Observation Process is active, it uses the grid sensitivities to calculate sensitivities for the simulated values associated with the observations. These are called observation sensitivities. Observation sensitivities are used to calculate a number of statistics that can be used (1) to diagnose inadequate data, (2) to identify parameters that probably cannot be estimated by regression using the available observations, and (3) to evaluate the utility of proposed new data. The Parameter-Estimation Process uses a modified Gauss-Newton method to adjust values of user-selected input parameters in an iterative procedure to minimize the value of the weighted least-squares objective function. Statistics produced by the Parameter-Estimation Process can be used to evaluate estimated parameter values; statistics produced by the Observation Process and post-processing program RESAN-2000 can be used to evaluate how accurately the model represents the actual processes; statistics produced by post-processing program YCINT-2000 can be used to quantify the uncertainty of model simulated values. Parameters are defined in the Ground-Water Flow Process input files and can be used to calculate most model inputs, such as: for explicitly defined model layers, horizontal hydraulic conductivity, horizontal anisotropy, vertical hydraulic conductivity or vertical anisotropy, specific storage, and specific yield; and, for implicitly represented layers, vertical hydraulic conductivity. In addition, parameters can be defined to calculate the hydraulic conductance of the River, General-Head Boundary, and Drain Packages; areal recharge rates of the Recharge Package; maximum evapotranspiration of the Evapotranspiration Package; pumpage or the rate of flow at defined-flux boundaries of the Well Package; and the hydraulic head at constant-head boundaries. The spatial variation of model inputs produced using defined parameters is very flexible, including interpolated distributions that require the summation of contributions from different parameters. Observations can include measured hydraulic heads or temporal changes in hydraulic heads, measured gains and losses along head-dependent boundaries (such as streams), flows through constant-head boundaries, and advective transport through the system, which generally would be inferred from measured concentrations. MODFLOW-2000 is intended for use on any computer operating system. The program consists of algorithms programmed in Fortran 90, which efficiently performs numerical calculations and is fully compatible with the newer Fortran 95. The code is easily modified to be compatible with FORTRAN 77. Coordination for multiple processors is accommodated using Message Passing Interface (MPI) commands. The program is designed in a modular fashion that is intended to support inclusion of new capabilities.

Quantum chemical calculations of glycine glutaric acid

NASA Astrophysics Data System (ADS)

Arioǧlu, ćaǧla; Tamer, Ömer; Avci, Davut; Atalay, Yusuf

2017-02-01

Density functional theory (DFT) calculations of glycine glutaric acid were performed by using B3LYP levels with 6-311++G(d,p) basis set. The theoretical structural parameters such as bond lengths and bond angles are in a good agreement with the experimental values of the title compound. HOMO and LUMO energies were calculated, and the obtained energy gap shows that charge transfer occurs in the title compound. Vibrational frequencies were calculated and compare with experimental ones. 3D molecular surfaces of the title compound were simulated using the same level and basis set. Finally, the 13C and 1H NMR chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method.

Comment on “Two statistics for evaluating parameter identifiability and error reduction” by John Doherty and Randall J. Hunt

USGS Publications Warehouse

Hill, Mary C.

2010-01-01

Doherty and Hunt (2009) present important ideas for first-order-second moment sensitivity analysis, but five issues are discussed in this comment. First, considering the composite-scaled sensitivity (CSS) jointly with parameter correlation coefficients (PCC) in a CSS/PCC analysis addresses the difficulties with CSS mentioned in the introduction. Second, their new parameter identifiability statistic actually is likely to do a poor job of parameter identifiability in common situations. The statistic instead performs the very useful role of showing how model parameters are included in the estimated singular value decomposition (SVD) parameters. Its close relation to CSS is shown. Third, the idea from p. 125 that a suitable truncation point for SVD parameters can be identified using the prediction variance is challenged using results from Moore and Doherty (2005). Fourth, the relative error reduction statistic of Doherty and Hunt is shown to belong to an emerging set of statistics here named perturbed calculated variance statistics. Finally, the perturbed calculated variance statistics OPR and PPR mentioned on p. 121 are shown to explicitly include the parameter null-space component of uncertainty. Indeed, OPR and PPR results that account for null-space uncertainty have appeared in the literature since 2000.

MODFLOW-2000, the U.S. Geological Survey Modular Ground-Water Model -Documentation of the Hydrogeologic-Unit Flow (HUF) Package

USGS Publications Warehouse

Anderman, E.R.; Hill, M.C.

2000-01-01

This report documents the Hydrogeologic-Unit Flow (HUF) Package for the groundwater modeling computer program MODFLOW-2000. The HUF Package is an alternative internal flow package that allows the vertical geometry of the system hydrogeology to be defined explicitly within the model using hydrogeologic units that can be different than the definition of the model layers. The HUF Package works with all the processes of MODFLOW-2000. For the Ground-Water Flow Process, the HUF Package calculates effective hydraulic properties for the model layers based on the hydraulic properties of the hydrogeologic units, which are defined by the user using parameters. The hydraulic properties are used to calculate the conductance coefficients and other terms needed to solve the ground-water flow equation. The sensitivity of the model to the parameters defined within the HUF Package input file can be calculated using the Sensitivity Process, using observations defined with the Observation Process. Optimal values of the parameters can be estimated by using the Parameter-Estimation Process. The HUF Package is nearly identical to the Layer-Property Flow (LPF) Package, the major difference being the definition of the vertical geometry of the system hydrogeology. Use of the HUF Package is illustrated in two test cases, which also serve to verify the performance of the package by showing that the Parameter-Estimation Process produces the true parameter values when exact observations are used.

Fusion neutron source blanket: requirements for calculation accuracy and benchmark experiment precision

NASA Astrophysics Data System (ADS)

Zhirkin, A. V.; Alekseev, P. N.; Batyaev, V. F.; Gurevich, M. I.; Dudnikov, A. A.; Kuteev, B. V.; Pavlov, K. V.; Titarenko, Yu. E.; Titarenko, A. Yu.

2017-06-01

In this report the calculation accuracy requirements of the main parameters of the fusion neutron source, and the thermonuclear blankets with a DT fusion power of more than 10 MW, are formulated. To conduct the benchmark experiments the technical documentation and calculation models were developed for two blanket micro-models: the molten salt and the heavy water solid-state blankets. The calculations of the neutron spectra, and 37 dosimetric reaction rates that are widely used for the registration of thermal, resonance and threshold (0.25-13.45 MeV) neutrons, were performed for each blanket micro-model. The MCNP code and the neutron data library ENDF/B-VII were used for the calculations. All the calculations were performed for two kinds of neutron source: source I is the fusion source, source II is the source of neutrons generated by the 7Li target irradiated by protons with energy 24.6 MeV. The spectral indexes ratios were calculated to describe the spectrum variations from different neutron sources. The obtained results demonstrate the advantage of using the fusion neutron source in future experiments.

Influence of dose calculation algorithms on the predicted dose distribution and NTCP values for NSCLC patients.

PubMed

Nielsen, Tine B; Wieslander, Elinore; Fogliata, Antonella; Nielsen, Morten; Hansen, Olfred; Brink, Carsten

2011-05-01

To investigate differences in calculated doses and normal tissue complication probability (NTCP) values between different dose algorithms. Six dose algorithms from four different treatment planning systems were investigated: Eclipse AAA, Oncentra MasterPlan Collapsed Cone and Pencil Beam, Pinnacle Collapsed Cone and XiO Multigrid Superposition, and Fast Fourier Transform Convolution. Twenty NSCLC patients treated in the period 2001-2006 at the same accelerator were included and the accelerator used for treatments were modeled in the different systems. The treatment plans were recalculated with the same number of monitor units and beam arrangements across the dose algorithms. Dose volume histograms of the GTV, PTV, combined lungs (excluding the GTV), and heart were exported and evaluated. NTCP values for heart and lungs were calculated using the relative seriality model and the LKB model, respectively. Furthermore, NTCP for the lungs were calculated from two different model parameter sets. Calculations and evaluations were performed both including and excluding density corrections. There are found statistical significant differences between the calculated dose to heart, lung, and targets across the algorithms. Mean lung dose and V20 are not very sensitive to change between the investigated dose calculation algorithms. However, the different dose levels for the PTV averaged over the patient population are varying up to 11%. The predicted NTCP values for pneumonitis vary between 0.20 and 0.24 or 0.35 and 0.48 across the investigated dose algorithms depending on the chosen model parameter set. The influence of the use of density correction in the dose calculation on the predicted NTCP values depends on the specific dose calculation algorithm and the model parameter set. For fixed values of these, the changes in NTCP can be up to 45%. Calculated NTCP values for pneumonitis are more sensitive to the choice of algorithm than mean lung dose and V20 which are also commonly used for plan evaluation. The NTCP values for heart complication are, in this study, not very sensitive to the choice of algorithm. Dose calculations based on density corrections result in quite different NTCP values than calculations without density corrections. It is therefore important when working with NTCP planning to use NTCP parameter values based on calculations and treatments similar to those for which the NTCP is of interest.

MIRO Computational Model

NASA Technical Reports Server (NTRS)

Broderick, Daniel

2010-01-01

A computational model calculates the excitation of water rotational levels and emission-line spectra in a cometary coma with applications for the Micro-wave Instrument for Rosetta Orbiter (MIRO). MIRO is a millimeter-submillimeter spectrometer that will be used to study the nature of cometary nuclei, the physical processes of outgassing, and the formation of the head region of a comet (coma). The computational model is a means to interpret the data measured by MIRO. The model is based on the accelerated Monte Carlo method, which performs a random angular, spatial, and frequency sampling of the radiation field to calculate the local average intensity of the field. With the model, the water rotational level populations in the cometary coma and the line profiles for the emission from the water molecules as a function of cometary parameters (such as outgassing rate, gas temperature, and gas and electron density) and observation parameters (such as distance to the comet and beam width) are calculated.

Line mixing calculation in the ν 6Q-branches of N 2-broadened CH 3Br at low temperatures

NASA Astrophysics Data System (ADS)

Gomez, L.; Tran, H.; Jacquemart, D.

2009-07-01

In an early study [H. Tran, D. Jacquemart, J.Y. Mandin, N. Lacome, JQSRT 109 (2008) 119-131], line mixing effects of the ν 6 band of methyl bromide were observed and modeled at room temperature. In the present work, line mixing effects have been considered at low temperatures using state-to-state collisional rates which were modeled by a fitting law based on the energy gap and a few fitting parameters. To validate the model, several spectra of methyl bromide perturbed by nitrogen have been recorded at various temperatures (205-299 K) and pressures (230-825 hPa). Comparisons between measured spectra and calculations using both direct calculation from relaxation operator and Rosenkranz profile have been performed showing improvement compared to the usual Lorentz profile. Note that the temperature dependence of the spectroscopic parameters has been taken into account using results of previous studies.

RECENT PROGRESS OF CRACK BRIDGING MODELING OF DUCTILE-PHASE-TOUGHENED W-CU COMPOSITES

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

Setyawan, Wahyu; Henager, Charles H.; Wagner, Karla B.

2015-04-16

A crack bridging model using calculated Cu stress-strain curves has been developed to study the toughening of W-Cu composites. A strengthening factor and necking parameters have been added to the model for the ductile-phase bridges to incorporate constraint effects at small bridge sizes. Parametric studies are performed to investigate the effect of these parameters. The calculated maximum applied stress intensity, aKmax, to induce a 1-mm stable crack is compared to the experimental stress intensity at peak load, Kpeak. Without bridge necking, increasing the strengthening factor improves the agreement between aKmax and Kpeak when plotted vs. logarithm of the displacement rate.more » Improvement can also be achieved by allowing necking with a larger failure strain. While the slope is better matched with this latter approach, the calculated value of aKmax is significantly larger than Kpeak.« less

Effect of substituents on prediction of TLC retention of tetra-dentate Schiff bases and their Copper(II) and Nickel(II) complexes.

PubMed

Stevanović, Nikola R; Perušković, Danica S; Gašić, Uroš M; Antunović, Vesna R; Lolić, Aleksandar Đ; Baošić, Rada M

2017-03-01

The objectives of this study were to gain insights into structure-retention relationships and to propose the model to estimating their retention. Chromatographic investigation of series of 36 Schiff bases and their copper(II) and nickel(II) complexes was performed under both normal- and reverse-phase conditions. Chemical structures of the compounds were characterized by molecular descriptors which are calculated from the structure and related to the chromatographic retention parameters by multiple linear regression analysis. Effects of chelation on retention parameters of investigated compounds, under normal- and reverse-phase chromatographic conditions, were analyzed by principal component analysis, quantitative structure-retention relationship and quantitative structure-activity relationship models were developed on the basis of theoretical molecular descriptors, calculated exclusively from molecular structure, and parameters of retention and lipophilicity. Copyright © 2016 John Wiley & Sons, Ltd.

On the use of the generalized SPRT method in the equivalent hard sphere approximation for nuclear data evaluation

NASA Astrophysics Data System (ADS)

Noguere, Gilles; Archier, Pascal; Bouland, Olivier; Capote, Roberto; Jean, Cyrille De Saint; Kopecky, Stefan; Schillebeeckx, Peter; Sirakov, Ivan; Tamagno, Pierre

2017-09-01

A consistent description of the neutron cross sections from thermal energy up to the MeV region is challenging. One of the first steps consists in optimizing the optical model parameters using average resonance parameters, such as the neutron strength functions. They can be derived from a statistical analysis of the resolved resonance parameters, or calculated with the generalized form of the SPRT method by using scattering matrix elements provided by optical model calculations. One of the difficulties is to establish the contributions of the direct and compound nucleus reactions. This problem was solved by using a slightly modified average R-Matrix formula with an equivalent hard sphere radius deduced from the phase shift originating from the potential. The performances of the proposed formalism are illustrated with results obtained for the 238U+n nuclear systems.

Interrelationships Between 3 Keratoconic Cone Parameters.

PubMed

Tu, Kyaw L; Tourkmani, Abdo K; Srinivas, Singaram

2017-09-01

To find out the interrelationships between 3 parameters of the keratoconic cone. A total of 101 keratoconic eyes of 58 patients were included in this retrospective case series study. A complete eye examination was performed. Kmax (K) and pachymetry at the thinnest point (T) were obtained from the Pentacam tomographer. The vertex to thinnest pachymetry distance (D for decentration) was calculated using trigonometry. Pearson correlation coefficients between T and D, between T and K, and between D and K were calculated. There is a statistically significant positive correlation between thinnest point pachymetry and decentration (R = 0.366, P = 0.0002) and also statistically significant negative correlation between thinnest point pachymetry and Kmax (R = -0.719, P < 0.00001) and decentration and Kmax (R = -0.281, P = 0.0044). The interrelationships between the 3 keratoconic cone parameters suggest that the thinner cones are largely central, that is, decenter less, but show greater steepening.

SU-E-J-199: A Software Tool for Quality Assurance of Online Replanning with MR-Linac

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

Chen, G; Ahunbay, E; Li, X

2015-06-15

Purpose: To develop a quality assurance software tool, ArtQA, capable of automatically checking radiation treatment plan parameters, verifying plan data transfer from treatment planning system (TPS) to record and verify (R&V) system, performing a secondary MU calculation considering the effect of magnetic field from MR-Linac, and verifying the delivery and plan consistency, for online replanning. Methods: ArtQA was developed by creating interfaces to TPS (e.g., Monaco, Elekta), R&V system (Mosaiq, Elekta), and secondary MU calculation system. The tool obtains plan parameters from the TPS via direct file reading, and retrieves plan data both transferred from TPS and recorded during themore » actual delivery in the R&V system database via open database connectivity and structured query language. By comparing beam/plan datasets in different systems, ArtQA detects and outputs discrepancies between TPS, R&V system and secondary MU calculation system, and delivery. To consider the effect of 1.5T transverse magnetic field from MR-Linac in the secondary MU calculation, a method based on modified Clarkson integration algorithm was developed and tested for a series of clinical situations. Results: ArtQA is capable of automatically checking plan integrity and logic consistency, detecting plan data transfer errors, performing secondary MU calculations with or without a transverse magnetic field, and verifying treatment delivery. The tool is efficient and effective for pre- and post-treatment QA checks of all available treatment parameters that may be impractical with the commonly-used visual inspection. Conclusion: The software tool ArtQA can be used for quick and automatic pre- and post-treatment QA check, eliminating human error associated with visual inspection. While this tool is developed for online replanning to be used on MR-Linac, where the QA needs to be performed rapidly as the patient is lying on the table waiting for the treatment, ArtQA can be used as a general QA tool in radiation oncology practice. This work is partially supported by Elekta Inc.« less

Design of a new nozzle for direct current plasma guns with improved spraying parameters

NASA Astrophysics Data System (ADS)

Jankovic, M.; Mostaghimi, J.; Pershin, V.

2000-03-01

A new design is proposed for direct current plasma spray gas-shroud attachments. It has curvilinearly shaped internal walls aimed toward elimination of the cold air entrainment, recorded for commercially available conical designs of the shrouded nozzle. The curvilinear nozzle design was tested; it proved to be capable of withstanding high plasma temperatures and enabled satisfactory particle injection. Parallel measurements with an enthalpy probe were performed on the jet emerging from two different nozzles. Also, corresponding calculations were made to predict the plasma flow parameters and the particle parameters. Adequate spray tests were performed by spraying iron-aluminum and MCrAlY coatings onto stainless steel substrates. Coating analyses were performed, and coating qualities, such as microstructure, open porosity, and adhesion strength, were determined. The results indicate that the coatings sprayed with a curvilinear nozzle exhibited lower porosity, higher adhesion strength, and an enhanced microstructure.

Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

NASA Astrophysics Data System (ADS)

Arshad Javid, M.; Khan, Zafar Ullah; Mehmood, Zahid; Nabi, Azeem; Hussain, Fayyaz; Imran, M.; Nadeem, Muhammad; Anjum, Naeem

2018-06-01

In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4d states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function 𝜀(ω) of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index no(ω), extraordinary refractive index ne(ω), its birefringence and absorption peaks in imaginary dielectric function 𝜀2(ω) were also calculated.

Quantum-chemical study of model chemisorption structures on copper-containing catalysts. Communicat ion 1. ab-initio calculations of CuCo and CuCo/sup +/

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

Kuzminskii, M.B.; Bagator'yants, A.A.; Kazanskii, V.B.

1986-08-01

The authors perform ab-initio calculations, by the SCF MO LCAO method, of the electronic and geometric structure of the systems CuCO /SUP n+/ (n=0, 1) and potential curves of CO, depending on the charge state of the copper, with variation of all geometric parameters. The calculations of open-shell electronic states were performed by the unrestricted SCF method in a minimal basis set (I, STO-3G for the C and O, and MINI-1' for the Cu) and in a valence two-exponential basis set (II, MIDI-1 for the C and O, and MIDI'2' for the Cu). The principal results from the calculation inmore » the more flexible basis II are presented and the agreement between the results obtained in the minimal basis I and these data is then analyzed qualitatively.« less

Evaluation of Magnetic Diagnostics for MHD Equilibrium Reconstruction of LHD Discharges

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

Sontag, Aaron C; Hanson, James D.; Lazerson, Sam

2011-01-01

Equilibrium reconstruction is the process of determining the set of parameters of an MHD equilibrium that minimize the difference between expected and experimentally observed signals. This is routinely performed in axisymmetric devices, such as tokamaks, and the reconstructed equilibrium solution is then the basis for analysis of stability and transport properties. The V3FIT code [1] has been developed to perform equilibrium reconstruction in cases where axisymmetry cannot be assumed, such as in stellarators. The present work is focused on using V3FIT to analyze plasmas in the Large Helical Device (LHD) [2], a superconducting, heliotron type device with over 25 MWmore » of heating power that is capable of achieving both high-beta ({approx}5%) and high density (>1 x 10{sup 21}/m{sup 3}). This high performance as well as the ability to drive tens of kiloamperes of toroidal plasma current leads to deviations in the equilibrium state from the vacuum flux surfaces. This initial study examines the effectiveness of using magnetic diagnostics as the observed signals in reconstructing experimental plasma parameters for LHD discharges. V3FIT uses the VMEC [3] 3D equilibrium solver to calculate an initial equilibrium solution with closed, nested flux surfaces based on user specified plasma parameters. This equilibrium solution is then used to calculate the expected signals for specified diagnostics. The differences between these expected signal values and the observed values provides a starting {chi}{sup 2} value. V3FIT then varies all of the fit parameters independently, calculating a new equilibrium and corresponding {chi}{sup 2} for each variation. A quasi-Newton algorithm [1] is used to find the path in parameter space that leads to a minimum in {chi}{sup 2}. Effective diagnostic signals must vary in a predictable manner with the variations of the plasma parameters and this signal variation must be of sufficient amplitude to be resolved from the signal noise. Signal effectiveness can be defined for a specific signal and specific reconstruction parameter as the dimensionless fractional reduction in the posterior parameter variance with respect to the signal variance. Here, {sigma}{sub i}{sup sig} is the variance of the ith signal and {sigma}{sub j}{sup param} param is the posterior variance of the jth fit parameter. The sum of all signal effectiveness values for a given reconstruction parameter is normalized to one. This quantity will be used to determine signal effectiveness for various reconstruction cases. The next section will examine the variation of the expected signals with changes in plasma pressure and the following section will show results for reconstructing model plasmas using these signals.« less

Pd (II) complexes of bidentate chalcone ligands: Synthesis, spectral, thermal, antitumor, antioxidant, antimicrobial, DFT and SAR studies

NASA Astrophysics Data System (ADS)

Gaber, Mohamed; Awad, Mohamed K.; Atlam, Faten M.

2018-05-01

The ligation behavior of two chalcone ligands namely, (E)-3-(4-chlorophenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L1) and (E)-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L2), towards the Pd(II) ion is determined. The structures of the complexes are elucidated by elemental analysis, spectral methods (IR, electronic and NMR spectra) as well as the conductance measurements and thermal analysis. The metal complexes exhibit a square planar geometrical arrangement. The kinetic and thermodynamic parameters for some selected decomposition steps have been calculated. The antimicrobial, antioxidant and anticancer activities of the chalcones and their Pd(II) complexes have been evaluated. Molecular orbital computations are performed using DFT at B3LYP level with 6-31 + G(d) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations are performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry. Thermodynamic parameters for the investigated compounds are also studied. The calculations confirm that the investigated complexes have square planner geometry, which is in a good agreement with the experimental observation.

Analysis of material parameter effects on fluidlastic isolators performance

NASA Astrophysics Data System (ADS)

Cheng, Q. Y.; Deng, J. H.; Feng, Z. Z.; Qian, F.

2018-01-01

Control of vibration in helicopters has always been a complex and challenging task. The fluidlastic isolators become more and more widely used because the fluids are non-toxic, non-corrosive, nonflammable, and compatible with most elastomers and adhesives. In the field of the fluidlastic isolators design, the selection of design parameters of fluid and rubber is very important to obtain efficient vibration-suppressed. Aiming at getting the property of fluidlastic isolator to material design parameters, a dynamic equation is set up based on the dynamic theory. And the dynamic analysis is carried out. The influences of design parameters on the property of fluidlastic isolator are calculated. The material parameters examined are the properties of fluid and rubber. Analysis results showed that the design parameters such as density of fluid, viscosity coefficient of fluid, stiffness of rubber (K1) and loss coefficient of rubber have obvious influence on the performance of isolator. Base on the results of the study it is concluded that the efficient vibration-suppressed can be obtained by the selection of design parameters.

Functional Dependence of Thermodynamic and Thermokinetic Parameters of Refrigerants Used in Mine Air Refrigerators. Part 1 - Refrigerant R407C

NASA Astrophysics Data System (ADS)

Nowak, Bernard; Życzkowski, Piotr; Łuczak, Rafał

2017-03-01

The authors of this article dealt with the issue of modeling the thermodynamic and thermokinetic properties (parameters) of refrigerants. The knowledge of these parameters is essential to design refrigeration equipment, to perform their energy efficiency analysis, or to compare the efficiency of air refrigerators using different refrigerants. One of the refrigerants used in mine air compression refrigerators is R407C. For this refrigerant, 23 dependencies were developed, determining its thermodynamic and thermokinetic parameters in the states of saturated liquid, dry saturated vapour, superheated vapor, subcooled liquid, and in the two-phase region. The created formulas have been presented in Tables 2, 5, 8, 10 and 12, respectively. It should be noted that the scope of application of these formulas is wider than the range of changes of that refrigerant during the normal operation of mine refrigeration equipment. The article ends with the statistical verification of the developed dependencies. For this purpose, for each model correlation coefficients and coefficients of determination were calculated, as well as absolute and relative deviations between the given values from the program REFPROP 7 (Lemmon et al., 2002) and the calculated ones. The results of these calculations have been contained in Tables 14 and 15.

Sequential Gaussian co-simulation of rate decline parameters of longwall gob gas ventholes.

PubMed

Karacan, C Özgen; Olea, Ricardo A

2013-04-01

Gob gas ventholes (GGVs) are used to control methane inflows into a longwall mining operation by capturing the gas within the overlying fractured strata before it enters the work environment. Using geostatistical co-simulation techniques, this paper maps the parameters of their rate decline behaviors across the study area, a longwall mine in the Northern Appalachian basin. Geostatistical gas-in-place (GIP) simulations were performed, using data from 64 exploration boreholes, and GIP data were mapped within the fractured zone of the study area. In addition, methane flowrates monitored from 10 GGVs were analyzed using decline curve analyses (DCA) techniques to determine parameters of decline rates. Surface elevation showed the most influence on methane production from GGVs and thus was used to investigate its relation with DCA parameters using correlation techniques on normal-scored data. Geostatistical analysis was pursued using sequential Gaussian co-simulation with surface elevation as the secondary variable and with DCA parameters as the primary variables. The primary DCA variables were effective percentage decline rate, rate at production start, rate at the beginning of forecast period, and production end duration. Co-simulation results were presented to visualize decline parameters at an area-wide scale. Wells located at lower elevations, i.e., at the bottom of valleys, tend to perform better in terms of their rate declines compared to those at higher elevations. These results were used to calculate drainage radii of GGVs using GIP realizations. The calculated drainage radii are close to ones predicted by pressure transient tests.

A graphical approach to optimizing variable-kernel smoothing parameters for improved deformable registration of CT and cone beam CT images

NASA Astrophysics Data System (ADS)

Hart, Vern; Burrow, Damon; Li, X. Allen

2017-08-01

A systematic method is presented for determining optimal parameters in variable-kernel deformable image registration of cone beam CT and CT images, in order to improve accuracy and convergence for potential use in online adaptive radiotherapy. Assessed conditions included the noise constant (symmetric force demons), the kernel reduction rate, the kernel reduction percentage, and the kernel adjustment criteria. Four such parameters were tested in conjunction with reductions of 5, 10, 15, 20, 30, and 40%. Noise constants ranged from 1.0 to 1.9 for pelvic images in ten prostate cancer patients. A total of 516 tests were performed and assessed using the structural similarity index. Registration accuracy was plotted as a function of iteration number and a least-squares regression line was calculated, which implied an average improvement of 0.0236% per iteration. This baseline was used to determine if a given set of parameters under- or over-performed. The most accurate parameters within this range were applied to contoured images. The mean Dice similarity coefficient was calculated for bladder, prostate, and rectum with mean values of 98.26%, 97.58%, and 96.73%, respectively; corresponding to improvements of 2.3%, 9.8%, and 1.2% over previously reported values for the same organ contours. This graphical approach to registration analysis could aid in determining optimal parameters for Demons-based algorithms. It also establishes expectation values for convergence rates and could serve as an indicator of non-physical warping, which often occurred in cases  >0.6% from the regression line.

Sequential Gaussian co-simulation of rate decline parameters of longwall gob gas ventholes

USGS Publications Warehouse

Karacan, C. Özgen; Olea, Ricardo A.

2013-01-01

Gob gas ventholes (GGVs) are used to control methane inflows into a longwall mining operation by capturing the gas within the overlying fractured strata before it enters the work environment. Using geostatistical co-simulation techniques, this paper maps the parameters of their rate decline behaviors across the study area, a longwall mine in the Northern Appalachian basin. Geostatistical gas-in-place (GIP) simulations were performed, using data from 64 exploration boreholes, and GIP data were mapped within the fractured zone of the study area. In addition, methane flowrates monitored from 10 GGVs were analyzed using decline curve analyses (DCA) techniques to determine parameters of decline rates. Surface elevation showed the most influence on methane production from GGVs and thus was used to investigate its relation with DCA parameters using correlation techniques on normal-scored data. Geostatistical analysis was pursued using sequential Gaussian co-simulation with surface elevation as the secondary variable and with DCA parameters as the primary variables. The primary DCA variables were effective percentage decline rate, rate at production start, rate at the beginning of forecast period, and production end duration. Co-simulation results were presented to visualize decline parameters at an area-wide scale. Wells located at lower elevations, i.e., at the bottom of valleys, tend to perform better in terms of their rate declines compared to those at higher elevations. These results were used to calculate drainage radii of GGVs using GIP realizations. The calculated drainage radii are close to ones predicted by pressure transient tests.

Sequential Gaussian co-simulation of rate decline parameters of longwall gob gas ventholes

PubMed Central

Karacan, C.Özgen; Olea, Ricardo A.

2015-01-01

Gob gas ventholes (GGVs) are used to control methane inflows into a longwall mining operation by capturing the gas within the overlying fractured strata before it enters the work environment. Using geostatistical co-simulation techniques, this paper maps the parameters of their rate decline behaviors across the study area, a longwall mine in the Northern Appalachian basin. Geostatistical gas-in-place (GIP) simulations were performed, using data from 64 exploration boreholes, and GIP data were mapped within the fractured zone of the study area. In addition, methane flowrates monitored from 10 GGVs were analyzed using decline curve analyses (DCA) techniques to determine parameters of decline rates. Surface elevation showed the most influence on methane production from GGVs and thus was used to investigate its relation with DCA parameters using correlation techniques on normal-scored data. Geostatistical analysis was pursued using sequential Gaussian co-simulation with surface elevation as the secondary variable and with DCA parameters as the primary variables. The primary DCA variables were effective percentage decline rate, rate at production start, rate at the beginning of forecast period, and production end duration. Co-simulation results were presented to visualize decline parameters at an area-wide scale. Wells located at lower elevations, i.e., at the bottom of valleys, tend to perform better in terms of their rate declines compared to those at higher elevations. These results were used to calculate drainage radii of GGVs using GIP realizations. The calculated drainage radii are close to ones predicted by pressure transient tests. PMID:26190930

Continuous depth profile of mechanical properties in the Nankai accretionary prism based on drilling performance parameters

NASA Astrophysics Data System (ADS)

Hamada, Y.; Kitamura, M.; Yamada, Y.; Sanada, Y.; Moe, K.; Hirose, T.

2016-12-01

In-situ rock properties in/around seismogenic zone in an accretionary prism are key parameters to understand the development mechanisms of an accretionary prism, spatio-temporal variation of stress state, and so on. For the purpose of acquiring continuous-depth-profile of in-situ formation strength in an accretionary prism, here we propose the new method to evaluate the in-situ rock strength using drilling performance property. Drilling parameters are inevitably obtained by any drilling operation even in the non-coring intervals or at challenging environment where core recovery may be poor. The relationship between the rock properties and drilling parameters has been proposed by previous researches [e.g. Teale 1964]. We introduced the relationship theory of Teale [1964], and developed a converting method to estimate in-situ rock strength without depending on uncertain parameters such as weight on bit (WOB). Specifically, we first calculated equivalent specific toughness (EST) which represents gradient of the relationship between Torque energy and volume of penetration at arbitrary interval (in this study, five meters). Then the EST values were converted into strength using the drilling parameters-rock strengths correlation obtained by Karasawa et al. [2002]. This method was applied to eight drilling holes in the Site C0002 of IODP NanTroSEIZE in order to evaluate in-situ rock strength in shallow to deep accretionary prism. In the shallower part (0 - 300 mbsf), the calculated strength shows sharp increase up to 20 MPa. Then the strength has approximate constant value to 1500 mbsf without significant change even at unconformity around 1000 mbsf (boundary between forearc basin and accretionary prism). Below that depth, value of the strength gradually increases with depth up to 60 MPa at 3000 mbsf with variation between 10 and 80 MPa. Because the calculated strength is across approximately the same lithology, the increase trend can responds to the rock strength. This strength-depth curve correspond reasonably well with the strength data of core and cutting samples collected from hole C0002N and C0002P [Kitamura et al., 2016 AGU]. These results show the validity of the method evaluating in-situ strength from the drilling parameters.

Performance evaluation of the zero-multipole summation method in modern molecular dynamics software.

PubMed

Sakuraba, Shun; Fukuda, Ikuo

2018-05-04

The zero-multiple summation method (ZMM) is a cutoff-based method for calculating electrostatic interactions in molecular dynamics simulations, utilizing an electrostatic neutralization principle as a physical basis. Since the accuracies of the ZMM have been revealed to be sufficient in previous studies, it is highly desirable to clarify its practical performance. In this paper, the performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME), where the both methods are implemented in molecular dynamics software package GROMACS. Extensive performance comparisons against a highly optimized, parameter-tuned SPME implementation are performed for various-sized water systems and two protein-water systems. We analyze in detail the dependence of the performance on the potential parameters and the number of CPU cores. Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is comparable to or better than that of the SPME. This is because the ZMM does not require a time-consuming electrostatic convolution and because the ZMM gains short neighbor-list distances due to the smooth damping feature of the pairwise potential function near the cutoff length. We found, in particular, that the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic interactions. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Stability, Consistency and Performance of Distribution Entropy in Analysing Short Length Heart Rate Variability (HRV) Signal.

PubMed

Karmakar, Chandan; Udhayakumar, Radhagayathri K; Li, Peng; Venkatesh, Svetha; Palaniswami, Marimuthu

2017-01-01

Distribution entropy ( DistEn ) is a recently developed measure of complexity that is used to analyse heart rate variability (HRV) data. Its calculation requires two input parameters-the embedding dimension m , and the number of bins M which replaces the tolerance parameter r that is used by the existing approximation entropy ( ApEn ) and sample entropy ( SampEn ) measures. The performance of DistEn can also be affected by the data length N . In our previous studies, we have analyzed stability and performance of DistEn with respect to one parameter ( m or M ) or combination of two parameters ( N and M ). However, impact of varying all the three input parameters on DistEn is not yet studied. Since DistEn is predominantly aimed at analysing short length heart rate variability (HRV) signal, it is important to comprehensively study the stability, consistency and performance of the measure using multiple case studies. In this study, we examined the impact of changing input parameters on DistEn for synthetic and physiological signals. We also compared the variations of DistEn and performance in distinguishing physiological (Elderly from Young) and pathological (Healthy from Arrhythmia) conditions with ApEn and SampEn . The results showed that DistEn values are minimally affected by the variations of input parameters compared to ApEn and SampEn. DistEn also showed the most consistent and the best performance in differentiating physiological and pathological conditions with various of input parameters among reported complexity measures. In conclusion, DistEn is found to be the best measure for analysing short length HRV time series.

Diagnostic performances of shear wave elastography: which parameter to use in differential diagnosis of solid breast masses?

PubMed

Lee, Eun Jung; Jung, Hae Kyoung; Ko, Kyung Hee; Lee, Jong Tae; Yoon, Jung Hyun

2013-07-01

To evaluate which shear wave elastography (SWE) parameter proves most accurate in the differential diagnosis of solid breast masses. One hundred and fifty-six breast lesions in 139 consecutive women (mean age: 43.54 ± 9.94 years, range 21-88 years), who had been scheduled for ultrasound-guided breast biopsy, were included. Conventional ultrasound and SWE were performed in all women before biopsy procedures. Ultrasound BI-RADS final assessment and SWE parameters were recorded. Diagnostic performance of each SWE parameter was calculated and compared with those obtained when applying cut-off values of previously published data. Performance of conventional ultrasound and ultrasound combined with each parameter was also compared. Of the 156 breast masses, 120 (76.9 %) were benign and 36 (23.1 %) malignant. Maximum stiffness (Emax) with a cut-off of 82.3 kPa had the highest area under the receiver operating characteristics curve (Az) value compared with other SWE parameters, 0.860 (sensitivity 88.9 %, specificity 77.5 %, accuracy 80.1 %). Az values of conventional ultrasound combined with each SWE parameter showed lower (but not significantly) values than with conventional ultrasound alone. Maximum stiffness (82.3 kPa) provided the best diagnostic performance. However the overall diagnostic performance of ultrasound plus SWE was not significantly better than that of conventional ultrasound alone. • SWE offers new information over and above conventional breast ultrasound • Various SWE parameters were explored regarding distinction between benign and malignant lesions • An elasticity of 82.3 kPa appears optimal in differentiating solid breast masses • However, ultrasound plus SWE was not significantly better than conventional ultrasound alone.

An on-line calibration algorithm for external parameters of visual system based on binocular stereo cameras

NASA Astrophysics Data System (ADS)

Wang, Liqiang; Liu, Zhen; Zhang, Zhonghua

2014-11-01

Stereo vision is the key in the visual measurement, robot vision, and autonomous navigation. Before performing the system of stereo vision, it needs to calibrate the intrinsic parameters for each camera and the external parameters of the system. In engineering, the intrinsic parameters remain unchanged after calibrating cameras, and the positional relationship between the cameras could be changed because of vibration, knocks and pressures in the vicinity of the railway or motor workshops. Especially for large baselines, even minute changes in translation or rotation can affect the epipolar geometry and scene triangulation to such a degree that visual system becomes disabled. A technology including both real-time examination and on-line recalibration for the external parameters of stereo system becomes particularly important. This paper presents an on-line method for checking and recalibrating the positional relationship between stereo cameras. In epipolar geometry, the external parameters of cameras can be obtained by factorization of the fundamental matrix. Thus, it offers a method to calculate the external camera parameters without any special targets. If the intrinsic camera parameters are known, the external parameters of system can be calculated via a number of random matched points. The process is: (i) estimating the fundamental matrix via the feature point correspondences; (ii) computing the essential matrix from the fundamental matrix; (iii) obtaining the external parameters by decomposition of the essential matrix. In the step of computing the fundamental matrix, the traditional methods are sensitive to noise and cannot ensure the estimation accuracy. We consider the feature distribution situation in the actual scene images and introduce a regional weighted normalization algorithm to improve accuracy of the fundamental matrix estimation. In contrast to traditional algorithms, experiments on simulated data prove that the method improves estimation robustness and accuracy of the fundamental matrix. Finally, we take an experiment for computing the relationship of a pair of stereo cameras to demonstrate accurate performance of the algorithm.

Inverse determination of the penalty parameter in penalized weighted least-squares algorithm for noise reduction of low-dose CBCT

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

Wang, Jing; Guan, Huaiqun; Solberg, Timothy

2011-07-15

Purpose: A statistical projection restoration algorithm based on the penalized weighted least-squares (PWLS) criterion can substantially improve the image quality of low-dose CBCT images. The performance of PWLS is largely dependent on the choice of the penalty parameter. Previously, the penalty parameter was chosen empirically by trial and error. In this work, the authors developed an inverse technique to calculate the penalty parameter in PWLS for noise suppression of low-dose CBCT in image guided radiotherapy (IGRT). Methods: In IGRT, a daily CBCT is acquired for the same patient during a treatment course. In this work, the authors acquired the CBCTmore » with a high-mAs protocol for the first session and then a lower mAs protocol for the subsequent sessions. The high-mAs projections served as the goal (ideal) toward, which the low-mAs projections were to be smoothed by minimizing the PWLS objective function. The penalty parameter was determined through an inverse calculation of the derivative of the objective function incorporating both the high and low-mAs projections. Then the parameter obtained can be used for PWLS to smooth the noise in low-dose projections. CBCT projections for a CatPhan 600 and an anthropomorphic head phantom, as well as for a brain patient, were used to evaluate the performance of the proposed technique. Results: The penalty parameter in PWLS was obtained for each CBCT projection using the proposed strategy. The noise in the low-dose CBCT images reconstructed from the smoothed projections was greatly suppressed. Image quality in PWLS-processed low-dose CBCT was comparable to its corresponding high-dose CBCT. Conclusions: A technique was proposed to estimate the penalty parameter for PWLS algorithm. It provides an objective and efficient way to obtain the penalty parameter for image restoration algorithms that require predefined smoothing parameters.« less

Spectral Performance of a Composite Single-Crystal Filtered Thermal Neutron Beam for BNCT Research at the University of Missouri

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

J. Brockman; D. W. Nigg; M. F. Hawthorne

2009-07-01

Parameter studies, design calculations and initial neutronic performance measurements have been completed for a new thermal neutron beamline to be used for neutron capture therapy cell and small-animal radiobiology studies at the University of Missouri Research Reactor. The beamline features the use of single-crystal silicon and bismuth sections for neutron filtering and for reduction of incident gamma radiation. The calculated and measured thermal neutron fluxes produced at the irradiation location are 9.6x108 and 8.8x108 neutrons/cm2-s, respectively. Calculated and measured cadmium ratios (Au foils) are 217 and 132. These results indicate a well-thermalized neutron spectrum with sufficient thermal neutron flux formore » a variety of small animal BNCT studies.« less

Two-Dimensional Diffusion Theory Analysis of Reactivity Effects of a Fuel-Plate-Removal Experiment

NASA Technical Reports Server (NTRS)

Gotsky, Edward R.; Cusick, James P.; Bogart, Donald

1959-01-01

Two-dimensional two-group diffusion calculations were performed on the NASA reactor simulator in order to evaluate the reactivity effects of fuel plates removed successively from the center experimental fuel element of a seven- by three-element core loading at the Oak Ridge Bulk Shielding Facility. The reactivity calculations were performed by two methods: In the first, the slowing-down properties of the experimental fuel element were represented by its infinite media parameters; and, in the second, the finite size of the experimental fuel element was recognized, and the slowing-down properties of the surrounding core were attributed to this small region. The latter calculation method agreed very well with the experimented reactivity effects; the former method underestimated the experimental reactivity effects.

Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions.

PubMed

Paliwal, Himanshu; Shirts, Michael R

2013-11-12

Multistate reweighting methods such as the multistate Bennett acceptance ratio (MBAR) can predict free energies and expectation values of thermodynamic observables at poorly sampled or unsampled thermodynamic states using simulations performed at only a few sampled states combined with single point energy reevaluations of these samples at the unsampled states. In this study, we demonstrate the power of this general reweighting formalism by exploring the effect of simulation parameters controlling Coulomb and Lennard-Jones cutoffs on free energy calculations and other observables. Using multistate reweighting, we can quickly identify, with very high sensitivity, the computationally least expensive nonbonded parameters required to obtain a specified accuracy in observables compared to the answer obtained using an expensive "gold standard" set of parameters. We specifically examine free energy estimates of three molecular transformations in a benchmark molecular set as well as the enthalpy of vaporization of TIP3P. The results demonstrates the power of this multistate reweighting approach for measuring changes in free energy differences or other estimators with respect to simulation or model parameters with very high precision and/or very low computational effort. The results also help to identify which simulation parameters affect free energy calculations and provide guidance to determine which simulation parameters are both appropriate and computationally efficient in general.

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method.

PubMed

Nangia, Shikha; Jasper, Ahren W; Miller, Thomas F; Truhlar, Donald G

2004-02-22

The most widely used algorithm for Monte Carlo sampling of electronic transitions in trajectory surface hopping (TSH) calculations is the so-called anteater algorithm, which is inefficient for sampling low-probability nonadiabatic events. We present a new sampling scheme (called the army ants algorithm) for carrying out TSH calculations that is applicable to systems with any strength of coupling. The army ants algorithm is a form of rare event sampling whose efficiency is controlled by an input parameter. By choosing a suitable value of the input parameter the army ants algorithm can be reduced to the anteater algorithm (which is efficient for strongly coupled cases), and by optimizing the parameter the army ants algorithm may be efficiently applied to systems with low-probability events. To demonstrate the efficiency of the army ants algorithm, we performed atom-diatom scattering calculations on a model system involving weakly coupled electronic states. Fully converged quantum mechanical calculations were performed, and the probabilities for nonadiabatic reaction and nonreactive deexcitation (quenching) were found to be on the order of 10(-8). For such low-probability events the anteater sampling scheme requires a large number of trajectories ( approximately 10(10)) to obtain good statistics and converged semiclassical results. In contrast by using the new army ants algorithm converged results were obtained by running 10(5) trajectories. Furthermore, the results were found to be in excellent agreement with the quantum mechanical results. Sampling errors were estimated using the bootstrap method, which is validated for use with the army ants algorithm. (c) 2004 American Institute of Physics.

Texture analysis of B-mode ultrasound images to stage hepatic lipidosis in the dairy cow: A methodological study.

PubMed

Banzato, Tommaso; Fiore, Enrico; Morgante, Massimo; Manuali, Elisabetta; Zotti, Alessandro

2016-10-01

Hepatic lipidosis is the most diffused hepatic disease in the lactating cow. A new methodology to estimate the degree of fatty infiltration of the liver in lactating cows by means of texture analysis of B-mode ultrasound images is proposed. B-mode ultrasonography of the liver was performed in 48 Holstein Friesian cows using standardized ultrasound parameters. Liver biopsies to determine the triacylglycerol content of the liver (TAGqa) were obtained from each animal. A large number of texture parameters were calculated on the ultrasound images by means of a free software. Based on the TAGqa content of the liver, 29 samples were classified as mild (TAGqa<50mg/g), 6 as moderate (50mg/g100mg/g) and 13 as severe (TAG>100mg/g) in steatosis. Stepwise linear regression analysis was performed to predict the TAGqa content of the liver (TAGpred) from the texture parameters calculated on the ultrasound images. A five-variable model was used to predict the TAG content from the ultrasound images. The regression model explained 83.4% of the variance. An area under the curve (AUC) of 0.949 was calculated for <50mg/g vs >50mg/g of TAGqa; using an optimal cut-off value of 72mg/g TAGpred had a sensitivity of 86.2% and a specificity of 84.2%. An AUC of 0.978 for <100mg/g vs >100mg/g of TAGqa was calculated; using an optimal cut-off value of 89mg/g, TAGpred sensitivity was 92.3% and specificity was 88.6%. Texture analysis of B-mode ultrasound images may therefore be used to accurately predict the TAG content of the liver in lactating cows. Copyright © 2016 Elsevier Ltd. All rights reserved.

Neutronic and thermal-hydraulic analysis of fission molybdenum-99 production at Tehran Research Reactor using LEU plate targets.

PubMed

Abedi, Ebrahim; Ebrahimkhani, Marzieh; Davari, Amin; Mirvakili, Seyed Mohammad; Tabasi, Mohsen; Maragheh, Mohammad Ghannadi

2016-12-01

Efficient and safe production of molybdenum-99 ( 99 Mo) radiopharmaceutical at Tehran Research Reactor (TRR) via fission of LEU targets is studied. Neutronic calculations are performed to evaluate produced 99 Mo activity, core neutronic safety parameters and also the power deposition values in target plates during a 7 days irradiation interval. Thermal-hydraulic analysis has been also carried out to obtain thermal behavior of these plates. Using Thermal-hydraulic analysis, it can be concluded that the safety parameters are satisfied in the current study. Consequently, the present neutronic and thermal-hydraulic calculations show efficient 99 Mo production is accessible at significant activity values in TRR current core configuration. Copyright © 2016 Elsevier Ltd. All rights reserved.

Results of the AEROS satellite program: Summary

NASA Technical Reports Server (NTRS)

Lammerzahl, P.; Rawer, K.; Roemer, N.

1980-01-01

Published literature reporting aeronomic data collected on two AEROS missions is summarized. The extreme ultraviolet solar radiation and other significant parameters of the thermosphere/ionosphere were investigated. Kinetic pressure, the quantity of atomic nitrogen, and partial densities of helium, oxygen, nitrogen, argon, and atomic nitrogen were determined. The thermal electron population, superthermal energy distribution, plasma density, ion temperature, and composition according to ion types were measured. The chief energy supply in the thermosphere was calculated. Aeronomic calculations showing that variations in the parameters of the ionosphere cannot be correlated with fluctuations of extreme ultraviolet solar radiation were performed. The AEROS data were compared with data from S3-1, ISIS, and AE-C satellites. Models of the thermosphere and ionosphere were developed.

New statistical scission-point model to predict fission fragment observables

NASA Astrophysics Data System (ADS)

Lemaître, Jean-François; Panebianco, Stefano; Sida, Jean-Luc; Hilaire, Stéphane; Heinrich, Sophie

2015-09-01

The development of high performance computing facilities makes possible a massive production of nuclear data in a full microscopic framework. Taking advantage of the individual potential calculations of more than 7000 nuclei, a new statistical scission-point model, called SPY, has been developed. It gives access to the absolute available energy at the scission point, which allows the use of a parameter-free microcanonical statistical description to calculate the distributions and the mean values of all fission observables. SPY uses the richness of microscopy in a rather simple theoretical framework, without any parameter except the scission-point definition, to draw clear answers based on perfect knowledge of the ingredients involved in the model, with very limited computing cost.

An optimized computational method for determining the beta dose distribution using a multiple-element thermoluminescent dosimeter system.

PubMed

Shen, L; Levine, S H; Catchen, G L

1987-07-01

This paper describes an optimization method for determining the beta dose distribution in tissue, and it describes the associated testing and verification. The method uses electron transport theory and optimization techniques to analyze the responses of a three-element thermoluminescent dosimeter (TLD) system. Specifically, the method determines the effective beta energy distribution incident on the dosimeter system, and thus the system performs as a beta spectrometer. Electron transport theory provides the mathematical model for performing the optimization calculation. In this calculation, parameters are determined that produce calculated doses for each of the chip/absorber components in the three-element TLD system. The resulting optimized parameters describe an effective incident beta distribution. This method can be used to determine the beta dose specifically at 7 mg X cm-2 or at any depth of interest. The doses at 7 mg X cm-2 in tissue determined by this method are compared to those experimentally determined using an extrapolation chamber. For a great variety of pure beta sources having different incident beta energy distributions, good agreement is found. The results are also compared to those produced by a commonly used empirical algorithm. Although the optimization method produces somewhat better results, the advantage of the optimization method is that its performance is not sensitive to the specific method of calibration.

Histogram and gray level co-occurrence matrix on gray-scale ultrasound images for diagnosing lymphocytic thyroiditis.

PubMed

Shin, Young Gyung; Yoo, Jaeheung; Kwon, Hyeong Ju; Hong, Jung Hwa; Lee, Hye Sun; Yoon, Jung Hyun; Kim, Eun-Kyung; Moon, Hee Jung; Han, Kyunghwa; Kwak, Jin Young

2016-08-01

The objective of the study was to evaluate whether texture analysis using histogram and gray level co-occurrence matrix (GLCM) parameters can help clinicians diagnose lymphocytic thyroiditis (LT) and differentiate LT according to pathologic grade. The background thyroid pathology of 441 patients was classified into no evidence of LT, chronic LT (CLT), and Hashimoto's thyroiditis (HT). Histogram and GLCM parameters were extracted from the regions of interest on ultrasound. The diagnostic performances of the parameters for diagnosing and differentiating LT were calculated. Of the histogram and GLCM parameters, the mean on histogram had the highest Az (0.63) and VUS (0.303). As the degrees of LT increased, the mean decreased and the standard deviation and entropy increased. The mean on histogram from gray-scale ultrasound showed the best diagnostic performance as a single parameter in differentiating LT according to pathologic grade as well as in diagnosing LT. Copyright © 2016 Elsevier Ltd. All rights reserved.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

Evaluation of RayXpert® for shielding design of medical facilities

NASA Astrophysics Data System (ADS)

Derreumaux, Sylvie; Vecchiola, Sophie; Geoffray, Thomas; Etard, Cécile

2017-09-01

In a context of growing demands for expert evaluation concerning medical, industrial and research facilities, the French Institute for radiation protection and nuclear safety (IRSN) considered necessary to acquire new software for efficient dimensioning calculations. The selected software is RayXpert®. Before using this software in routine, exposure and transmission calculations for some basic configurations were validated. The validation was performed by the calculation of gamma dose constants and tenth value layers (TVL) for usual shielding materials and for radioisotopes most used in therapy (Ir-192, Co-60 and I-131). Calculated values were compared with results obtained using MCNPX as a reference code and with published values. The impact of different calculation parameters, such as the source emission rays considered for calculation and the use of biasing techniques, was evaluated.

Solar cell radiation handbook

NASA Technical Reports Server (NTRS)

Tada, H. Y.; Carter, J. R., Jr.; Anspaugh, B. E.; Downing, R. G.

1982-01-01

The handbook to predict the degradation of solar cell electrical performance in any given space radiation environment is presented. Solar cell theory, cell manufacturing and how they are modeled mathematically are described. The interaction of energetic charged particles radiation with solar cells is discussed and the concept of 1 MeV equivalent electron fluence is introduced. The space radiation environment is described and methods of calculating equivalent fluences for the space environment are developed. A computer program was written to perform the equivalent fluence calculations and a FORTRAN listing of the program is included. Data detailing the degradation of solar cell electrical parameters as a function of 1 MeV electron fluence are presented.

Theoretical Rocket Performance of Liquid Methane with Several Fluorine-Oxygen Mixtures Assuming Frozen Composition

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Kastner, Michael E

1958-01-01

Theoretical rocket performance for frozen composition during expansion was calculated for liquid methane with several fluorine-oxygen mixtures for a range of pressure ratios and oxidant-fuel ratios. The parameters included are specific impulse, combustion-chamber temperature, nozzle-exit temperature molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, isentropic exponent, viscosity, and thermal conductivity. The maximum calculated value of specific impulse for a chamber pressure of 600 pounds per square inch absolute (40.827atm) and an exit pressure of 1 atmosphere is 315.3 for 79.67 percent fluorine in the oxidant.

Pulsed Inductive Plasma Acceleration: Performance Optimization Criteria

NASA Technical Reports Server (NTRS)

Polzin, Kurt A.

2014-01-01

Optimization criteria for pulsed inductive plasma acceleration are developed using an acceleration model consisting of a set of coupled circuit equations describing the time-varying current in the thruster and a one-dimensional momentum equation. The model is nondimensionalized, resulting in the identification of several scaling parameters that are varied to optimize the performance of the thruster. The analysis reveals the benefits of underdamped current waveforms and leads to a performance optimization criterion that requires the matching of the natural period of the discharge and the acceleration timescale imposed by the inertia of the working gas. In addition, the performance increases when a greater fraction of the propellant is initially located nearer to the inductive acceleration coil. While the dimensionless model uses a constant temperature formulation in calculating performance, the scaling parameters that yield the optimum performance are shown to be relatively invariant if a self-consistent description of energy in the plasma is instead used.

Nanotechnology Infrared Optics for Astronomy Missions

NASA Technical Reports Server (NTRS)

Frogel, Jay (Technical Monitor); Smith, Howard A.

2004-01-01

We have used the "MicroStripes" code (Flomerics, Inc.) to perform full-, near- and far-field diffraction modeling of metal mesh performance on substrates. Our Miles Code software, which approximates the full calculation in a quick, gui-based window, is useful as an iterative device by adjusting the input parameters (index of refraction, thickness, etc.) to provide agreement with the full calculation. However, despite the somewhat extravagant claims by the MicroStripes manufacturer, this code is also not perfect because numerous free parameters must be set. Key among these, as identified in our earlier papers and proposal documents, is the high frequency (i.e., far IR) character of the real and imaginary parts of the index of refraction of the metal mesh, the high frequency character of the real and imaginary parts of the index of refraction of the substrate, and the character of the interface between the mesh and the substrate material, and in particular the suppression (or possible enhancement) of surface effects at the interface.

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Calculating Launch Vehicle Flight Performance Reserve

NASA Technical Reports Server (NTRS)

Hanson, John M.; Pinson, Robin M.; Beard, Bernard B.

2011-01-01

This paper addresses different methods for determining the amount of extra propellant (flight performance reserve or FPR) that is necessary to reach orbit with a high probability of success. One approach involves assuming that the various influential parameters are independent and that the result behaves as a Gaussian. Alternatively, probabilistic models may be used to determine the vehicle and environmental models that will be available (estimated) for a launch day go/no go decision. High-fidelity closed-loop Monte Carlo simulation determines the amount of propellant used with each random combination of parameters that are still unknown at the time of launch. Using the results of the Monte Carlo simulation, several methods were used to calculate the FPR. The final chosen solution involves determining distributions for the pertinent outputs and running a separate Monte Carlo simulation to obtain a best estimate of the required FPR. This result differs from the result obtained using the other methods sufficiently that the higher fidelity is warranted.

Quantum-mechanical calculations of magnesium aspartate arginine structure and spectroscopic characteristics

NASA Astrophysics Data System (ADS)

Marcoin, W.; Pasterny, K.; Wrzalik, R.

2005-05-01

Theoretical calculations of magnesium aspartate-arginine (Mg[Asp-Arg]) structure and spectroscopic characteristics have been performed in the gas phase with the GAUSSIAN 98 software package using density functional theory (DFT) at the B3PW91 level. The 6-31+G* basis set was selected due to their reasonable quality and size. The comparison with corresponding results for magnesium aspartate-glycine (Mg[Asp-Gly]) is presented. NMR and IR measurements were carried out and obtained experimental 1H and 13C chemical shifts and IR spectra are compared with calculated spectral parameters.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

DOE PAGES

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.; ...

2016-03-28

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

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

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Theoretical Performance of Liquid Hydrogen with Liquid Oxygen as a Rocket Propellant

NASA Technical Reports Server (NTRS)

Gordon, Sanford; McBride, Bonnie J.

1959-01-01

Theoretical rocket performance for both equilibrium and frozen composition during expansion was calculated for the propellant combination liquid hydrogen and liquid oxygen at four chamber pressures (60, 150, 300, and 600 lb/sq in. abs) and a wide range of pressure ratios (1 to 4000) and oxidant-fuel ratios (1.190 to 39.683). Data are given to estimate performance parameters at chamber pressures other than those for which data are tabulated. The parameters included are specific impulse, specific impulse in vacuum, combustion-chamber temperature, nozzle-exit temperature, molecular weight, molecular-weight derivatives, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, isentropic exponent, viscosity, thermal conductivity, Mach number, and equilibrium gas compositions.

Body Mass and Circumference of Upper Arm Are Associated with Race Performance in Ultraendurance Runners in a Multistage Race--The Isarrun 2006

ERIC Educational Resources Information Center

Knechtle, Beat; Duff, Brida; Welzel, Ulrich; Kohler, Gotz

2009-01-01

In the present study, we investigated the association of anthropometric parameters with race performance in ultraendurance runners in a multistage ultraendurance run, in which athletes had to run 338 km within 5 consecutive days. In 17 male successful finishers, calculations of body mass, body height, skinfold thicknesses, extremity circumference,…

An Experiment on the Limits of Quantum Electro-dynamics

DOE R&D Accomplishments Database

Barber, W. C.; Richter, B.; Panofsky, W. K. H.; O'Neill, G. K.; Gittelman, B.

1959-06-01

The limitations of previously performed or suggested electrodynamic cutoff experiments are reviewed, and an electron-electron scattering experiment to be performed with storage rings to investigate further the limits of the validity of quantum electrodynamics is described. The foreseen experimental problems are discussed, and the results of the associated calculations are given. The parameters and status of the equipment are summarized. (D.C.W.)

Computerized Workstation for Tsunami Hazard Monitoring

NASA Astrophysics Data System (ADS)

Lavrentiev-Jr, Mikhail; Marchuk, Andrey; Romanenko, Alexey; Simonov, Konstantin; Titov, Vasiliy

2010-05-01

We present general structure and functionality of the proposed Computerized Workstation for Tsunami Hazard Monitoring (CWTHM). The tool allows interactive monitoring of hazard, tsunami risk assessment, and mitigation - at all stages, from the period of strong tsunamigenic earthquake preparation to inundation of the defended coastal areas. CWTHM is a software-hardware complex with a set of software applications, optimized to achieve best performance on hardware platforms in use. The complex is calibrated for selected tsunami source zone(s) and coastal zone(s) to be defended. The number of zones (both source and coastal) is determined, or restricted, by available hardware resources. The presented complex performs monitoring of selected tsunami source zone via the Internet. The authors developed original algorithms, which enable detection of the preparation zone of the strong underwater earthquake automatically. For the so-determined zone the event time, magnitude and spatial location of tsunami source are evaluated by means of energy of the seismic precursors (foreshocks) analysis. All the above parameters are updated after each foreshock. Once preparing event is detected, several scenarios are forecasted for wave amplitude parameters as well as the inundation zone. Estimations include the lowest and the highest wave amplitudes and the least and the most inundation zone. In addition to that, the most probable case is calculated. In case of multiple defended coastal zones, forecasts and estimates can be done in parallel. Each time the simulated model wave reaches deep ocean buoys or tidal gauge, expected values of wave parameters and inundation zones are updated with historical events information and pre-calculated scenarios. The Method of Splitting Tsunami (MOST) software package is used for mathematical simulation. The authors suggest code acceleration for deep water wave propagation. As a result, performance is 15 times faster compared to MOST, original version. Performance gain is achieved by compiler options, use of optimized libraries, and advantages of OpenMP parallel technology. Moreover, it is possible to achieve 100 times code acceleration by using modern Graphics Processing Units (GPU). Parallel evaluation of inundation zones for multiple coastal zones is also available. All computer codes can be easily assembled under MS Windows and Unix OS family. Although software is virtually platform independent, the most performance gain is achieved while using the recommended hardware components. When the seismic event occurs, all valuable parameters are updated with seismic data and wave propagation monitoring is enabled. As soon as the wave passes each deep ocean tsunameter, parameters of the initial displacement at source are updated from direct calculations based on original algorithms. For better source reconstruction, a combination of two methods is used: optimal unit source linear combination from preliminary calculated database and direct numerical inversion along the wave ray between real source and particular measurement buoys. Specific dissipation parameter along with the wave ray is also taken into account. During the entire wave propagation process the expected wave parameters and inundation zone(s) characteristics are updated with all available information. If recommended hardware components are used, monitoring results are available in real time. The suggested version of CWTHM has been tested by analyzing seismic precursors (foreshocks) and the measured tsunami waves at North Pacific for the Central Kuril's tsunamigenic earthquake of November 15, 2006.

An electrothermal plasma model considering polyethylene and copper ablation based on ignition experiment

NASA Astrophysics Data System (ADS)

Zhang, Jiangbo; Li, Xingwen; Hang, Yuhua; Yang, Weihong

2018-06-01

In order to study the characteristics of electrothermal plasma interaction with energetic materials, especially the ignition ability, a novel model considering polyethylene and copper ablation is developed, and an ignition experiment system is set up. The parameters of the plasma and the surface conditions of the energetic materials are measured in the testing. The results show the measured first peak pressure to be ~2.2 MPa, the second peak pressure to be ~3.9 MPa, and the visible flame velocity to be ~2000 m s‑1. Circular pits of the order of microns and nanometers in size are observed on the surface of the energetic materials. Further, the parameters of the plasma, including static pressure, total pressure, density, temperature, velocity, copper concentration and PE concentration, are calculated and analyzed by the established model, under discharge currents of 9 kA. The simulation is similar to those of experimental results. A shock wave is observed in the experiment and is presented in the calculations; it plays an important role in the performance of the plasma in the nozzle region, where the parameters of the plasma variation trends are very complex. With the aim of obtaining the overall performance of the plasma, the coupling characteristics of multiple parameters must be taken into account, in accordance with the developed electrothermal plasma model.

SU-F-T-618: Evaluation of a Mono-Isocentric Treatment Planning Software for Stereotactic Radiosurgery of Multiple Brain Metastases

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

Sham, E; Sattarivand, M; Mulroy, L

Purpose: To evaluate planning performance of an automated treatment planning software (BrainLAB; Elements) for stereotactic radiosurgery (SRS) of multiple brain metastases. Methods: Brainlab’s Multiple Metastases Elements (MME) uses single isocentric technique to treat up to 10 cranial planning target volumes (PTVs). The planning algorithm of the MME accounts for multiple PTVs overlapping with one another on the beam eyes view (BEV) and automatically selects a subset of all overlapping PTVs on each arc for sparing normal tissues in the brain. The algorithm also optimizes collimator angles, margins between multi-leaf collimators (MLCs) and PTVs, as well as monitor units (MUs) usingmore » minimization of conformity index (CI) for all targets. Planning performance was evaluated by comparing the MME-calculated treatment plan parameters with the same parameters calculated with the Volumetric Modulated Arc Therapy (VMAT) optimization on Varian’s Eclipse platform. Results: Figures 1 to 3 compare several treatment plan outcomes calculated between the MME and VMAT for 5 clinical multi-targets SRS patient plans. Prescribed target dose was volume-dependent and defined based on the RTOG recommendation. For a total number of 18 PTV’s, mean values for the CI, PITV, and GI were comparable between the MME and VMAT within one standard deviation (σ). However, MME-calculated MDPD was larger than the same VMAT-calculated parameter. While both techniques delivered similar maximum point doses to the critical cranial structures and total MU’s for the 5 patient plans, the MME required less treatment planning time by an order of magnitude compared to VMAT. Conclusion: The MME and VMAT produce similar plan qualities in terms of MUs, target dose conformation, and OAR dose sparing. While the selective use of PTVs for arc-optimization with the MME reduces significantly the total planning time in comparison to VMAT, the target dose homogeneity was also compromised due to its simplified inverse planning algorithm used.« less

Workload assessment in building construction related activities in India.

PubMed

Maiti, Rina

2008-11-01

A field study was conducted to highlight the occupational risk factors related to building construction activities in India among female workers. These workers were engaged in eight different types of activities and related work parameters were studied in detail. From field environmental parameters, the calculated WBGT was obtained as 30.26+/-1.52 degrees C, indicated that these workers worked under a positive heat load condition. Whole day work study was conducted on 11 adult female workers performing concreting operation. They were having age of 28-32 years with 5-7 years of work experience. These workers were mainly performing two types of operations in the field: (A) asymmetric lifting during concreting a boundary wall formwork of a lift unit and (B) carrying the concrete mixture. During asymmetric lifting, the average field working heart rate (HR) was calculated as 124.1+/-12.5 beats min(-1), equivalent to 45.03+/-6.93% of VO(2) max level. These working heart rates (HRs) were significantly (p

Optimisation of resolution in micellar electrokinetic chromatography by multivariate evaluation of electrolytes.

PubMed

Mikaeli, S; Thorsén, G; Karlberg, B

2001-01-12

A novel approach to multivariate evaluation of separation electrolytes for micellar electrokinetic chromatography is presented. An initial screening of the experimental parameters is performed using a Plackett-Burman design. Significant parameters are further evaluated using full factorial designs. The total resolution of the separation is calculated and used as response. The proposed scheme has been applied to the optimisation of the separation of phenols and the chiral separation of (+)-1-(9-anthryl)-2-propyl chloroformate-derivatized amino acids. A total of eight experimental parameters were evaluated and optimal conditions found in less than 48 experiments.

Comparison between different sets of suspension parameters and introduction of new modified skyhook control strategy incorporating varying road condition

NASA Astrophysics Data System (ADS)

Abul Kashem, Saad Bin; Ektesabi, Mehran; Nagarajah, Romesh

2012-07-01

This study examines the uncertainties in modelling a quarter car suspension system caused by the effect of different sets of suspension parameters of a corresponding mathematical model. To overcome this problem, 11 sets of identified parameters of a suspension system have been compared, taken from the most recent published work. From this investigation, a set of parameters were chosen which showed a better performance than others in respect of peak amplitude and settling time. These chosen parameters were then used to investigate the performance of a new modified continuous skyhook control strategy with adaptive gain that dictates the vehicle's semi-active suspension system. The proposed system first captures the road profile input over a certain period. Then it calculates the best possible value of the skyhook gain (SG) for the subsequent process. Meanwhile the system is controlled according to the new modified skyhook control law using an initial or previous value of the SG. In this study, the proposed suspension system is compared with passive and other recently reported skyhook controlled semi-active suspension systems. Its performances have been evaluated in terms of ride comfort and road handling performance. The model has been validated in accordance with the international standards of admissible acceleration levels ISO2631 and human vibration perception.

Sensitivity of NTCP parameter values against a change of dose calculation algorithm.

PubMed

Brink, Carsten; Berg, Martin; Nielsen, Morten

2007-09-01

Optimization of radiation treatment planning requires estimations of the normal tissue complication probability (NTCP). A number of models exist that estimate NTCP from a calculated dose distribution. Since different dose calculation algorithms use different approximations the dose distributions predicted for a given treatment will in general depend on the algorithm. The purpose of this work is to test whether the optimal NTCP parameter values change significantly when the dose calculation algorithm is changed. The treatment plans for 17 breast cancer patients have retrospectively been recalculated with a collapsed cone algorithm (CC) to compare the NTCP estimates for radiation pneumonitis with those obtained from the clinically used pencil beam algorithm (PB). For the PB calculations the NTCP parameters were taken from previously published values for three different models. For the CC calculations the parameters were fitted to give the same NTCP as for the PB calculations. This paper demonstrates that significant shifts of the NTCP parameter values are observed for three models, comparable in magnitude to the uncertainties of the published parameter values. Thus, it is important to quote the applied dose calculation algorithm when reporting estimates of NTCP parameters in order to ensure correct use of the models.

Sensitivity of NTCP parameter values against a change of dose calculation algorithm

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

Brink, Carsten; Berg, Martin; Nielsen, Morten

2007-09-15

Optimization of radiation treatment planning requires estimations of the normal tissue complication probability (NTCP). A number of models exist that estimate NTCP from a calculated dose distribution. Since different dose calculation algorithms use different approximations the dose distributions predicted for a given treatment will in general depend on the algorithm. The purpose of this work is to test whether the optimal NTCP parameter values change significantly when the dose calculation algorithm is changed. The treatment plans for 17 breast cancer patients have retrospectively been recalculated with a collapsed cone algorithm (CC) to compare the NTCP estimates for radiation pneumonitis withmore » those obtained from the clinically used pencil beam algorithm (PB). For the PB calculations the NTCP parameters were taken from previously published values for three different models. For the CC calculations the parameters were fitted to give the same NTCP as for the PB calculations. This paper demonstrates that significant shifts of the NTCP parameter values are observed for three models, comparable in magnitude to the uncertainties of the published parameter values. Thus, it is important to quote the applied dose calculation algorithm when reporting estimates of NTCP parameters in order to ensure correct use of the models.« less

Structural electronic and mechanical properties of YM2 (M=Mn, Fe, Co) laves phase compounds: First principle calculations analyzed with datamining approach

NASA Astrophysics Data System (ADS)

Saidi, F.; Sebaa, N.; Mahmoudi, A.; Aourag, H.; Merad, G.; Dergal, M.

2018-06-01

We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (M = Mn, Fe, Co) with C15, C14 and C36 structures. We used the density functional theory within the framework of both pseudo-potentials and plane wave basis using VASP (Vienna Ab Initio Software Package). The calculated equilibrium structural parameters are in accordance with available theoretical values. Mechanical properties were calculated, discussed, and analyzed with data mining approach in terms of structure stability. The results reveal that YCo2 is harder than YFe2 and YMn2.

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2004-01-01

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Convergence of highly parallel stray field calculation using the fast multipole method on irregular meshes

NASA Astrophysics Data System (ADS)

Palmesi, P.; Abert, C.; Bruckner, F.; Suess, D.

2018-05-01

Fast stray field calculation is commonly considered of great importance for micromagnetic simulations, since it is the most time consuming part of the simulation. The Fast Multipole Method (FMM) has displayed linear O(N) parallelization behavior on many cores. This article investigates the error of a recent FMM approach approximating sources using linear—instead of constant—finite elements in the singular integral for calculating the stray field and the corresponding potential. After measuring performance in an earlier manuscript, this manuscript investigates the convergence of the relative L2 error for several FMM simulation parameters. Various scenarios either calculating the stray field directly or via potential are discussed.

First principles statistical mechanics of alloys and magnetism

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Khan, Suffian N.; Li, Ying Wai

Modern high performance computing resources are enabling the exploration of the statistical physics of phase spaces with increasing size and higher fidelity of the Hamiltonian of the systems. For selected systems, this now allows the combination of Density Functional based first principles calculations with classical Monte Carlo methods for parameter free, predictive thermodynamics of materials. We combine our locally selfconsistent real space multiple scattering method for solving the Kohn-Sham equation with Wang-Landau Monte-Carlo calculations (WL-LSMS). In the past we have applied this method to the calculation of Curie temperatures in magnetic materials. Here we will present direct calculations of the chemical order - disorder transitions in alloys. We present our calculated transition temperature for the chemical ordering in CuZn and the temperature dependence of the short-range order parameter and specific heat. Finally we will present the extension of the WL-LSMS method to magnetic alloys, thus allowing the investigation of the interplay of magnetism, structure and chemical order in ferrous alloys. This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and it used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

NASA Astrophysics Data System (ADS)

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-12-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.

PubMed

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Adaptive Monte Carlo methods

NASA Astrophysics Data System (ADS)

Fasnacht, Marc

We develop adaptive Monte Carlo methods for the calculation of the free energy as a function of a parameter of interest. The methods presented are particularly well-suited for systems with complex energy landscapes, where standard sampling techniques have difficulties. The Adaptive Histogram Method uses a biasing potential derived from histograms recorded during the simulation to achieve uniform sampling in the parameter of interest. The Adaptive Integration method directly calculates an estimate of the free energy from the average derivative of the Hamiltonian with respect to the parameter of interest and uses it as a biasing potential. We compare both methods to a state of the art method, and demonstrate that they compare favorably for the calculation of potentials of mean force of dense Lennard-Jones fluids. We use the Adaptive Integration Method to calculate accurate potentials of mean force for different types of simple particles in a Lennard-Jones fluid. Our approach allows us to separate the contributions of the solvent to the potential of mean force from the effect of the direct interaction between the particles. With contributions of the solvent determined, we can find the potential of mean force directly for any other direct interaction without additional simulations. We also test the accuracy of the Adaptive Integration Method on a thermodynamic cycle, which allows us to perform a consistency check between potentials of mean force and chemical potentials calculated using the Adaptive Integration Method. The results demonstrate a high degree of consistency of the method.

Adjustments of the TaD electron density reconstruction model with GNSS-TEC parameters for operational application purposes

NASA Astrophysics Data System (ADS)

Kutiev, Ivan; Marinov, Pencho; Fidanova, Stefka; Belehaki, Anna; Tsagouri, Ioanna

2012-12-01

Validation results on the latest version of TaD model (TaDv2) show realistic reconstruction of the electron density profiles (EDPs) with an average error of 3 TECU, similar to the error obtained from GNSS-TEC calculated paremeters. The work presented here has the aim to further improve the accuracy of the TaD topside reconstruction, adjusting the TEC parameter calculated from TaD model with the TEC parameter calculated by GNSS transmitting RINEX files provided by receivers co-located with the Digisondes. The performance of the new version is tested during a storm period demonstrating further improvements in respect to the previous version. Statistical comparison of modeled and observed TEC confirms the validity of the proposed adjustment. A significant benefit of the proposed upgrade is that it facilitates the real-time implementation of TaD. The model needs a reliable measure of the scale height at the peak height, which is supposed to be provided by Digisondes. Oftenly, the automatic scaling software fails to correctly calculate the scale height at the peak, Hm, due to interferences in the receiving signal. Consequently the model estimated topside scale height is wrongly calculated leading to unrealistic results for the modeled EDP. The proposed TEC adjustment forces the model to correctly reproduce the topside scale height, despite the inaccurate values of Hm. This adjustment is very important for the application of TaD in an operational environment.

Numerical modeling and optimization of the Iguassu gas centrifuge

NASA Astrophysics Data System (ADS)

Bogovalov, S. V.; Borman, V. D.; Borisevich, V. D.; Tronin, V. N.; Tronin, I. V.

2017-07-01

The full procedure of the numerical calculation of the optimized parameters of the Iguassu gas centrifuge (GC) is under discussion. The procedure consists of a few steps. On the first step the problem of a hydrodynamical flow of the gas in the rotating rotor of the GC is solved numerically. On the second step the problem of diffusion of the binary mixture of isotopes is solved. The separation power of the gas centrifuge is calculated after that. On the last step the time consuming procedure of optimization of the GC is performed providing us the maximum of the separation power. The optimization is based on the BOBYQA method exploring the results of numerical simulations of the hydrodynamics and diffusion of the mixture of isotopes. Fast convergence of calculations is achieved due to exploring of a direct solver at the solution of the hydrodynamical and diffusion parts of the problem. Optimized separative power and optimal internal parameters of the Iguassu GC with 1 m rotor were calculated using the developed approach. Optimization procedure converges in 45 iterations taking 811 minutes.

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Determination of the optimal mesh parameters for Iguassu centrifuge flow and separation calculations

NASA Astrophysics Data System (ADS)

Romanihin, S. M.; Tronin, I. V.

2016-09-01

We present the method and the results of the determination for optimal computational mesh parameters for axisymmetric modeling of flow and separation in the Iguasu gas centrifuge. The aim of this work was to determine the mesh parameters which provide relatively low computational cost whithout loss of accuracy. We use direct search optimization algorithm to calculate optimal mesh parameters. Obtained parameters were tested by the calculation of the optimal working regime of the Iguasu GC. Separative power calculated using the optimal mesh parameters differs less than 0.5% from the result obtained on the detailed mesh. Presented method can be used to determine optimal mesh parameters of the Iguasu GC with different rotor speeds.

Net thrust calculation sensitivity of an afterburning turbofan engine to variations in input parameters

NASA Technical Reports Server (NTRS)

Hughes, D. L.; Ray, R. J.; Walton, J. T.

1985-01-01

The calculated value of net thrust of an aircraft powered by a General Electric F404-GE-400 afterburning turbofan engine was evaluated for its sensitivity to various input parameters. The effects of a 1.0-percent change in each input parameter on the calculated value of net thrust with two calculation methods are compared. This paper presents the results of these comparisons and also gives the estimated accuracy of the overall net thrust calculation as determined from the influence coefficients and estimated parameter measurement accuracies.

Determination of Destress Blasting Effectiveness Using Seismic Source Parameters

NASA Astrophysics Data System (ADS)

Wojtecki, Łukasz; Mendecki, Maciej J.; Zuberek, Wacaław M.

2017-12-01

Underground mining of coal seams in the Upper Silesian Coal Basin is currently performed under difficult geological and mining conditions. The mining depth, dislocations (faults and folds) and mining remnants are responsible for rockburst hazard in the highest degree. This hazard can be minimized by using active rockburst prevention, where destress blastings play an important role. Destress blastings in coal seams aim to destress the local stress concentrations. These blastings are usually performed from the longwall face to decrease the stress level ahead of the longwall. An accurate estimation of active rockburst prevention effectiveness is important during mining under disadvantageous geological and mining conditions, which affect the risk of rockburst. Seismic source parameters characterize the focus of tremor, which may be useful in estimating the destress blasting effects. Investigated destress blastings were performed in coal seam no. 507 during its longwall mining in one of the coal mines in the Upper Silesian Coal Basin under difficult geological and mining conditions. The seismic source parameters of the provoked tremors were calculated. The presented preliminary investigations enable a rapid estimation of the destress blasting effectiveness using seismic source parameters, but further analysis in other geological and mining conditions with other blasting parameters is required.

Stability, Consistency and Performance of Distribution Entropy in Analysing Short Length Heart Rate Variability (HRV) Signal

PubMed Central

Karmakar, Chandan; Udhayakumar, Radhagayathri K.; Li, Peng; Venkatesh, Svetha; Palaniswami, Marimuthu

2017-01-01

Distribution entropy (DistEn) is a recently developed measure of complexity that is used to analyse heart rate variability (HRV) data. Its calculation requires two input parameters—the embedding dimension m, and the number of bins M which replaces the tolerance parameter r that is used by the existing approximation entropy (ApEn) and sample entropy (SampEn) measures. The performance of DistEn can also be affected by the data length N. In our previous studies, we have analyzed stability and performance of DistEn with respect to one parameter (m or M) or combination of two parameters (N and M). However, impact of varying all the three input parameters on DistEn is not yet studied. Since DistEn is predominantly aimed at analysing short length heart rate variability (HRV) signal, it is important to comprehensively study the stability, consistency and performance of the measure using multiple case studies. In this study, we examined the impact of changing input parameters on DistEn for synthetic and physiological signals. We also compared the variations of DistEn and performance in distinguishing physiological (Elderly from Young) and pathological (Healthy from Arrhythmia) conditions with ApEn and SampEn. The results showed that DistEn values are minimally affected by the variations of input parameters compared to ApEn and SampEn. DistEn also showed the most consistent and the best performance in differentiating physiological and pathological conditions with various of input parameters among reported complexity measures. In conclusion, DistEn is found to be the best measure for analysing short length HRV time series. PMID:28979215

Column Selection for Biomedical Analysis Supported by Column Classification Based on Four Test Parameters

PubMed Central

Plenis, Alina; Rekowska, Natalia; Bączek, Tomasz

2016-01-01

This article focuses on correlating the column classification obtained from the method created at the Katholieke Universiteit Leuven (KUL), with the chromatographic resolution attained in biomedical separation. In the KUL system, each column is described with four parameters, which enables estimation of the FKUL value characterising similarity of those parameters to the selected reference stationary phase. Thus, a ranking list based on the FKUL value can be calculated for the chosen reference column, then correlated with the results of the column performance test. In this study, the column performance test was based on analysis of moclobemide and its two metabolites in human plasma by liquid chromatography (LC), using 18 columns. The comparative study was performed using traditional correlation of the FKUL values with the retention parameters of the analytes describing the column performance test. In order to deepen the comparative assessment of both data sets, factor analysis (FA) was also used. The obtained results indicated that the stationary phase classes, closely related according to the KUL method, yielded comparable separation for the target substances. Therefore, the column ranking system based on the FKUL-values could be considered supportive in the choice of the appropriate column for biomedical analysis. PMID:26805819

Column Selection for Biomedical Analysis Supported by Column Classification Based on Four Test Parameters.

PubMed

Plenis, Alina; Rekowska, Natalia; Bączek, Tomasz

2016-01-21

This article focuses on correlating the column classification obtained from the method created at the Katholieke Universiteit Leuven (KUL), with the chromatographic resolution attained in biomedical separation. In the KUL system, each column is described with four parameters, which enables estimation of the FKUL value characterising similarity of those parameters to the selected reference stationary phase. Thus, a ranking list based on the FKUL value can be calculated for the chosen reference column, then correlated with the results of the column performance test. In this study, the column performance test was based on analysis of moclobemide and its two metabolites in human plasma by liquid chromatography (LC), using 18 columns. The comparative study was performed using traditional correlation of the FKUL values with the retention parameters of the analytes describing the column performance test. In order to deepen the comparative assessment of both data sets, factor analysis (FA) was also used. The obtained results indicated that the stationary phase classes, closely related according to the KUL method, yielded comparable separation for the target substances. Therefore, the column ranking system based on the FKUL-values could be considered supportive in the choice of the appropriate column for biomedical analysis.

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE PAGES

Hong, A. J.; Li, L.; He, R.; ...

2016-03-07

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

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

Hong, A. J.; Li, L.; He, R.

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

[The determination of the discrepancy between the mathematically ascertained and experimentally provable efficiency of UV facilities for water disinfection].

PubMed

Leuker, G; Hingst, V

1992-10-01

Using three UV-plants of different technical designs for water disinfection, we studied the conformity between experimental germ reduction using standard test organisms and calculated UV-doses under various water flow conditions. Taking into consideration the style of construction of the UV-plants, the irradiation area and the layer thickness were used as constant parameters for dose calculations. This was also employed for the irradiation intensity, since the experiments were performed for a relatively short period compared of the life span of the UV-irradiators. Both exposure time and water transmission were employed as variable parameters in the dose calculations and experimental procedures respectively. The calculated UV-dose and experimentally obtained germ reduction values were comparatively the same for two of the three UV-plants studied. However, no correlation was observed between the reduction of E. coli and the corresponding calculated UV-dose values. Therefore, the calculated UV-dose values for any given UV-plant should be considered to be relative and by no means absolute values. We are of the opinion that within a certain range of water flow rate and transmission, antimicrobial effectiveness of different UV-plants should be demonstrated independent of dose values, technical and other construction characteristics. The applicability of the UV-plants studied is discussed.

Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field.

PubMed

Bradshaw, Richard T; Essex, Jonathan W

2016-08-09

Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed-point-charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard but showed substantially worse results than those using the fixed-point-charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 data set, we evaluate the cumulative effects of a series of incremental improvements in parametrization protocol, including both solute and solvent model changes. Ultimately, the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein-ligand binding studies.

Determination of sendust intrinsic permeability from microwave constitutive parameters of composites with sendust spheres and flakes

NASA Astrophysics Data System (ADS)

Starostenko, Sergey N.; Rozanov, Konstantin N.; Shiryaev, Artem O.; Shalygin, Alexander N.; Lagarkov, Andrey N.

2017-06-01

Intrinsic permeability of sendust alloys is determined from the measured microwave permittivity and permeability of composites filled with either spherical or flaky sendust powders. The permittivity and permeability measurements are performed applying the coaxial reflection-transmission technique in the 0.05 to 18 GHz frequency range. The effects of the filling factor, inclusion shape, and size on composite constitutive parameters are discussed. The permeability of metal inclusion is retrieved from the measured permeability of composites using a generalized Maxwell Garnett equation that accounts for the percolation threshold. The equation parameters are found by fitting the measured dependence of composite permittivity and permeability on frequency and filling. The inclusion dimensions calculated from the found parameters agree with the results of grain-size analyses. The alloy intrinsic permeability is retrieved from inclusion permeability with the account for skinning. The fitted frequency and damping factor of ferromagnetic resonance depend on the inclusion shape. The calculated reflectivity map of the flake-filled composite shows that sendust powders are promising fillers for interference suppressors and microwave absorbers at frequencies close to 1 GHz.

Electronic Structure of Fullerene Acceptors in Organic Bulk-Heterojunctions. A Combined EPR and DFT Study

DOE PAGES

Mardis, Kristy L.; Webb, J.; Holloway, Tarita; ...

2015-12-03

Organic photovoltaic (OPV) devices are a promising alternative energy source. Attempts to improve their performance have focused on the optimization of electron-donating polymers, while electron-accepting fullerenes have received less attention. Here, we report an electronic structure study of the widely used soluble fullerene derivatives PC61BM and PC71BM in their singly reduced state, that are generated in the polymer:fullerene blends upon light-induced charge separation. Density functional theory (DFT) calculations characterize the electronic structures of the fullerene radical anions through spin density distributions and magnetic resonance parameters. The good agreement of the calculated magnetic resonance parameters with those determined experimentally by advancedmore » electron paramagnetic resonance (EPR) allows the validation of the DFT calculations. Thus, for the first time, the complete set of magnetic resonance parameters including directions of the principal g-tensor axes were determined. For both molecules, no spin density is present on the PCBM side chain, and the axis of the largest g-value lies along the PCBM molecular axis. While the spin density distribution is largely uniform for PC61BM, it is not evenly distributed for PC71BM.« less

Evaluation of the stability of gas hydrates in Northern Alaska

USGS Publications Warehouse

Kamath, A.; Godbole, S.P.; Ostermann, R.D.; Collett, T.S.

1987-01-01

The factors which control the distribution of in situ gas hydrate deposits in colder regions such as Northern Alaska include; mean annual surface temperatures (MAST), geothermal gradients above and below the base of permafrost, subsurface pressures, gas composition, pore-fluid salinity and the soil condition. Currently existing data on the above parameters for the forty-six wells located in Northern Alaska were critically examined and used in calculations of depths and thicknesses of gas hydrate stability zones. To illustrate the effect of gas hydrate stability zones, calculations were done for a variable gas composition using the thermodynamic model of Holder and John (1982). The hydrostatic pressure gradient of 9.84 kPa/m (0.435 lbf/in2ft), the salinity of 10 parts per thousand (ppt) and the coarse-grained soil conditions were assumed. An error analysis was performed for the above parameters and the effect of these parameters on hydrate stability zone calculations were determined. After projecting the hydrate stability zones for the forty-six wells, well logs were used to identify and to obtain values for the depth and thickness of hydrate zones. Of the forty-six wells, only ten wells showed definite evidence of the presence of gas hydrates. ?? 1987.

Aerodynamic Analysis Over Double Wedge Airfoil

NASA Astrophysics Data System (ADS)

Prasad, U. S.; Ajay, V. S.; Rajat, R. H.; Samanyu, S.

2017-05-01

Aeronautical studies are being focused more towards supersonic flights and methods to attain a better and safer flight with highest possible performance. Aerodynamic analysis is part of the whole procedure, which includes focusing on airfoil shapes which will permit sustained flight of aircraft at these speeds. Airfoil shapes differ based on the applications, hence the airfoil shapes considered for supersonic speeds are different from the ones considered for Subsonic. The present work is based on the effects of change in physical parameter for the Double wedge airfoil. Mach number range taken is for transonic and supersonic. Physical parameters considered for the Double wedge case with wedge angle (ranging from 5 degree to 15 degree. Available Computational tools are utilized for analysis. Double wedge airfoil is analysed at different Angles of attack (AOA) based on the wedge angle. Analysis is carried out using fluent at standard conditions with specific heat ratio taken as 1.4. Manual calculations for oblique shock properties are calculated with the help of Microsoft excel. MATLAB is used to form a code for obtaining shock angle with Mach number and wedge angle at the given parameters. Results obtained from manual calculations and fluent analysis are cross checked.

Joint coverage probability in a simulation study on Continuous-Time Markov Chain parameter estimation.

PubMed

Benoit, Julia S; Chan, Wenyaw; Doody, Rachelle S

2015-01-01

Parameter dependency within data sets in simulation studies is common, especially in models such as Continuous-Time Markov Chains (CTMC). Additionally, the literature lacks a comprehensive examination of estimation performance for the likelihood-based general multi-state CTMC. Among studies attempting to assess the estimation, none have accounted for dependency among parameter estimates. The purpose of this research is twofold: 1) to develop a multivariate approach for assessing accuracy and precision for simulation studies 2) to add to the literature a comprehensive examination of the estimation of a general 3-state CTMC model. Simulation studies are conducted to analyze longitudinal data with a trinomial outcome using a CTMC with and without covariates. Measures of performance including bias, component-wise coverage probabilities, and joint coverage probabilities are calculated. An application is presented using Alzheimer's disease caregiver stress levels. Comparisons of joint and component-wise parameter estimates yield conflicting inferential results in simulations from models with and without covariates. In conclusion, caution should be taken when conducting simulation studies aiming to assess performance and choice of inference should properly reflect the purpose of the simulation.

Proportional Counter Calibration and Analysis for 12C + p Resonance Scattering

NASA Astrophysics Data System (ADS)

Nelson, Austin; Rogachev, Grigory; Uberseder, Ethan; Hooker, Josh; Koshchiy, Yevgen

2014-09-01

Light exotic nuclei provide a unique opportunity to test the predictions of modern ab initio theoretical calculations near the drip line. In ab initio approaches, nuclear structure is described starting from bare nucleon-nucleon and three-nucleon interactions. Calculations are very heavy and can only be performed for the lightest nuclei (A < 16). Experimental information on the structure of light exotic nuclei is crucial to determine the validity of these calculations and to fix the parameters for the three-nucleon forces. Resonance scattering with rare isotope beams is a very effective tool to study spectroscopy of nuclei near the drip line. A new setup was developed at the Cyclotron Institute for effective resonance scattering measurements. The setup includes ionization chamber, silicon array, and an array of proportional counters. The proportional counter array, consisting of 8 anode wires arranged in a parallel cellular grid, is used for particle identification and to track the positioning of light recoils. The main objective of this project was to test the performance and perform position calibration of this proportional counter array. The test was done using 12C beam. The excitation function for 12C + p elastic scattering was measured and calibration of the proportional counter was performed using known resonances in 13N. The method of calibration, including solid angle calculations, normalization corrections, and position calibration will be presented. Light exotic nuclei provide a unique opportunity to test the predictions of modern ab initio theoretical calculations near the drip line. In ab initio approaches, nuclear structure is described starting from bare nucleon-nucleon and three-nucleon interactions. Calculations are very heavy and can only be performed for the lightest nuclei (A < 16). Experimental information on the structure of light exotic nuclei is crucial to determine the validity of these calculations and to fix the parameters for the three-nucleon forces. Resonance scattering with rare isotope beams is a very effective tool to study spectroscopy of nuclei near the drip line. A new setup was developed at the Cyclotron Institute for effective resonance scattering measurements. The setup includes ionization chamber, silicon array, and an array of proportional counters. The proportional counter array, consisting of 8 anode wires arranged in a parallel cellular grid, is used for particle identification and to track the positioning of light recoils. The main objective of this project was to test the performance and perform position calibration of this proportional counter array. The test was done using 12C beam. The excitation function for 12C + p elastic scattering was measured and calibration of the proportional counter was performed using known resonances in 13N. The method of calibration, including solid angle calculations, normalization corrections, and position calibration will be presented. Funded by DOE and NSF-REU Program; Grant No. PHY-1263281.

Methods and new approaches to the calculation of physiological parameters by videodensitometry

NASA Technical Reports Server (NTRS)

Kedem, D.; Londstrom, D. P.; Rhea, T. C., Jr.; Nelson, J. H.; Price, R. R.; Smith, C. W.; Graham, T. P., Jr.; Brill, A. B.; Kedem, D.

1976-01-01

A complex system featuring a video-camera connected to a video disk, cine (medical motion picture) camera and PDP-9 computer with various input/output facilities has been developed. This system enables the performance of quantitative analysis of various functions recorded in clinical studies. Several studies are described, such as heart chamber volume calculations, left ventricle ejection fraction, blood flow through the lungs and also the possibility of obtaining information about blood flow and constrictions in small cross-section vessels

Optimal Redundancy Management in Reconfigurable Control Systems Based on Normalized Nonspecificity

NASA Technical Reports Server (NTRS)

Wu, N.Eva; Klir, George J.

1998-01-01

In this paper the notion of normalized nonspecificity is introduced. The nonspecifity measures the uncertainty of the estimated parameters that reflect impairment in a controlled system. Based on this notion, a quantity called a reconfiguration coverage is calculated. It represents the likelihood of success of a control reconfiguration action. This coverage links the overall system reliability to the achievable and required control, as well as diagnostic performance. The coverage, when calculated on-line, is used for managing the redundancy in the system.

Wave Energy Potential in the Latvian EEZ

NASA Astrophysics Data System (ADS)

Beriņš, J.; Beriņš, J.; Kalnačs, J.; Kalnačs, A.

2016-06-01

The present article deals with one of the alternative forms of energy - sea wave energy potential in the Latvian Exclusice Economic Zone (EEZ). Results have been achieved using a new method - VEVPP. Calculations have been performed using the data on wave parameters over the past five years (2010-2014). We have also considered wave energy potential in the Gulf of Riga. The conclusions have been drawn on the recommended methodology for the sea wave potential and power calculations for wave-power plant pre-design stage.

An algorithm for full parametric solution of problems on the statics of orthotropic plates by the method of boundary states with perturbations

NASA Astrophysics Data System (ADS)

Penkov, V. B.; Ivanychev, D. A.; Novikova, O. S.; Levina, L. V.

2018-03-01

The article substantiates the possibility of building full parametric analytical solutions of mathematical physics problems in arbitrary regions by means of computer systems. The suggested effective means for such solutions is the method of boundary states with perturbations, which aptly incorporates all parameters of an orthotropic medium in a general solution. We performed check calculations of elastic fields of an anisotropic rectangular region (test and calculation problems) for a generalized plane stress state.

Testing of mechanical ventilators and infant incubators in healthcare institutions.

PubMed

Badnjevic, Almir; Gurbeta, Lejla; Jimenez, Elvira Ruiz; Iadanza, Ernesto

2017-01-01

The medical device industry has grown rapidly and incessantly over the past century. The sophistication and complexity of the designed instrumentation is nowadays rising and, with it, has also increased the need to develop some better, more effective and efficient maintenance processes, as part of the safety and performance requirements. This paper presents the results of performance tests conducted on 50 mechanical ventilators and 50 infant incubators used in various public healthcare institutions. Testing was conducted in accordance to safety and performance requirements stated in relevant international standards, directives and legal metrology policies. Testing of output parameters for mechanical ventilators was performed in 4 measuring points while testing of output parameters for infant incubators was performed in 7 measuring points for each infant incubator. As performance criteria, relative error of output parameters for mechanical ventilators and absolute error of output parameters for infant incubators was calculated. The ranges of permissible error, for both groups of devices, are regulated by the Rules on Metrological and Technical Requirements published in the Official Gazette of Bosnia and Herzegovina No. 75/14, which are defined based on international recommendations, standards and guidelines. All ventilators and incubators were tested by etalons calibrated in an ISO 17025 accredited laboratory, which provides compliance to international standards for all measured parameters.The results show that 30% of the tested medical devices are not operating properly and should be serviced, recalibrated and/or removed from daily application.

Hand-Based Biometric Analysis

NASA Technical Reports Server (NTRS)

Bebis, George (Inventor); Amayeh, Gholamreza (Inventor)

2015-01-01

Hand-based biometric analysis systems and techniques are described which provide robust hand-based identification and verification. An image of a hand is obtained, which is then segmented into a palm region and separate finger regions. Acquisition of the image is performed without requiring particular orientation or placement restrictions. Segmentation is performed without the use of reference points on the images. Each segment is analyzed by calculating a set of Zernike moment descriptors for the segment. The feature parameters thus obtained are then fused and compared to stored sets of descriptors in enrollment templates to arrive at an identity decision. By using Zernike moments, and through additional manipulation, the biometric analysis is invariant to rotation, scale, or translation or an in put image. Additionally, the analysis utilizes re-use of commonly-seen terms in Zernike calculations to achieve additional efficiencies over traditional Zernike moment calculation.

Hand-Based Biometric Analysis

NASA Technical Reports Server (NTRS)

Bebis, George

2013-01-01

Hand-based biometric analysis systems and techniques provide robust hand-based identification and verification. An image of a hand is obtained, which is then segmented into a palm region and separate finger regions. Acquisition of the image is performed without requiring particular orientation or placement restrictions. Segmentation is performed without the use of reference points on the images. Each segment is analyzed by calculating a set of Zernike moment descriptors for the segment. The feature parameters thus obtained are then fused and compared to stored sets of descriptors in enrollment templates to arrive at an identity decision. By using Zernike moments, and through additional manipulation, the biometric analysis is invariant to rotation, scale, or translation or an input image. Additionally, the analysis uses re-use of commonly seen terms in Zernike calculations to achieve additional efficiencies over traditional Zernike moment calculation.

Application of a high-energy-density permanent magnet material in underwater systems

NASA Astrophysics Data System (ADS)

Cho, C. P.; Egan, C.; Krol, W. P.

1996-06-01

This paper addresses the application of high-energy-density permanent magnet (PM) technology to (1) the brushless, axial-field PM motor and (2) the integrated electric motor/pump system for under-water applications. Finite-element analysis and lumped parameter magnetic circuit analysis were used to calculate motor parameters and performance characteristics and to conduct tradeoff studies. Compact, efficient, reliable, and quiet underwater systems are attainable with the development of high-energy-density PM material, power electronic devices, and power integrated-circuit technology.

Thermal neutron streaming effects and WIMS analysis of the Penn State subcritical graphite pile

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

Feltus, M.A.; Zediak, C.S.; Jester, W.A.

1997-12-01

This analysis was performed on the Pennsylvania State University (PSU) subcritical reactor to find more accurate values for such nuclear parameters as the thermal fuel utilization factor, thermal diffusion length in the graphite, migration area, k{sub eff}, etc. The analysis involved using the Winfrith Integrated Multigroup Scheme (WIMS) code as well as various hand calculations to find and compare those parameters. The data found in this analysis will be used by future students in the Penn State laboratory courses.

Advanced methods for preparation and characterization of infrared detector materials. [mercury cadmium telluride alloys

NASA Technical Reports Server (NTRS)

Lehoczky, S. L.; Szofran, F. R.

1981-01-01

Differential thermal analysis data were obtained on mercury cadmium telluride alloys in order to establish the liquidus temperatures for the various alloy compositions. Preliminary theoretical analyses was performed to establish the ternary phase equilibrium parameters for the metal rich region of the phase diagram. Liquid-solid equilibrium parameters were determined for the pseudobinary alloy system. Phase equilibrium was calculated and Hg(l-x) Cd(x) Te alloys were directionally solidified from pseudobinary melts. Electrical resistivity and Hall coefficient measurements were obtained.

Complete Michel parameter analysis of the inclusive semileptonic b{yields}c transition

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

Dassinger, Benjamin; Feger, Robert; Mannel, Thomas

2009-04-01

We perform a complete 'Michel parameter' analysis of all possible helicity structures which can appear in the process B{yields}X{sub c}l{nu}{sub l}. We take into account the full set of operators parametrizing the effective Hamiltonian and include the complete one-loop QCD corrections as well as the nonperturbative contributions. The moments of the leptonic energy as well as the combined moments of the hadronic energy and hadronic invariant mass are calculated including the nonstandard contributions.

Thermoelectric properties of nanocrystalline Sb2Te3 thin films: experimental evaluation and first-principles calculation, addressing effect of crystal grain size.

PubMed

Morikawa, Satoshi; Inamoto, Takuya; Takashiri, Masayuki

2018-02-16

The effect of crystal grain size on the thermoelectric properties of nanocrystalline antimony telluride (Sb 2 Te 3 ) thin films was investigated by experiments and first-principles studies using a developed relaxation time approximation. The Sb 2 Te 3 thin films were deposited on glass substrates using radio-frequency magnetron sputtering. To change the crystal grain size of the Sb 2 Te 3 thin films, thermal annealing was performed at different temperatures. The crystal grain size, lattice parameter, and crystal orientation of the thin films were estimated using XRD patterns. The carrier concentration and in-plane thermoelectric properties of the thin films were measured at room temperature. A theoretical analysis was performed using a first-principles study based on density functional theory. The electronic band structures of Sb 2 Te 3 were calculated using different lattice parameters, and the thermoelectric properties were predicted based on the semi-classical Boltzmann transport equation in the relaxation time approximation. In particular, we introduced the effect of carrier scattering at the grain boundaries into the relaxation time approximation by estimating the group velocities from the electronic band structures. Finally, the experimentally measured thermoelectric properties were compared with those obtained by calculation. As a result, the calculated thermoelectric properties were found to be in good agreement with the experimental results. Therefore, we can conclude that introducing the effect of carrier scattering at the grain boundaries into the relaxation time approximation contributes to enhance the accuracy of a first-principles calculation relating to nanocrystalline materials.

Thermoelectric properties of nanocrystalline Sb2Te3 thin films: experimental evaluation and first-principles calculation, addressing effect of crystal grain size

NASA Astrophysics Data System (ADS)

Morikawa, Satoshi; Inamoto, Takuya; Takashiri, Masayuki

2018-02-01

The effect of crystal grain size on the thermoelectric properties of nanocrystalline antimony telluride (Sb2Te3) thin films was investigated by experiments and first-principles studies using a developed relaxation time approximation. The Sb2Te3 thin films were deposited on glass substrates using radio-frequency magnetron sputtering. To change the crystal grain size of the Sb2Te3 thin films, thermal annealing was performed at different temperatures. The crystal grain size, lattice parameter, and crystal orientation of the thin films were estimated using XRD patterns. The carrier concentration and in-plane thermoelectric properties of the thin films were measured at room temperature. A theoretical analysis was performed using a first-principles study based on density functional theory. The electronic band structures of Sb2Te3 were calculated using different lattice parameters, and the thermoelectric properties were predicted based on the semi-classical Boltzmann transport equation in the relaxation time approximation. In particular, we introduced the effect of carrier scattering at the grain boundaries into the relaxation time approximation by estimating the group velocities from the electronic band structures. Finally, the experimentally measured thermoelectric properties were compared with those obtained by calculation. As a result, the calculated thermoelectric properties were found to be in good agreement with the experimental results. Therefore, we can conclude that introducing the effect of carrier scattering at the grain boundaries into the relaxation time approximation contributes to enhance the accuracy of a first-principles calculation relating to nanocrystalline materials.

Comparison of amikacin pharmacokinetics in a killer whale (Orcinus orca) and a beluga whale (Delphinapterus leucas).

PubMed

KuKanich, Butch; Papich, Mark; Huff, David; Stoskopf, Michael

2004-06-01

Amikacin, an aminoglycoside antimicrobial, was administered to a killer whale (Orcinus orca) and a beluga whale (Delphinapterus leucas) for the treatment of clinical signs consistent with gram-negative aerobic bacterial infections. Dosage regimens were designed to target a maximal plasma concentration 8-10 times the minimum inhibitory concentrations of the pathogen and to reduce the risk of aminoglycoside toxicity. Allometric analysis of published pharmacokinetic parameters in mature animals yielded a relationship for amikacin's volume of distribution, in milliliters, given by the equation Vd = 151.058(BW)1.043. An initial dose for amikacin was estimated by calculating the volume of distribution and targeted maximal concentration. With this information, dosage regimens for i.m. administration were designed for a killer whale and a beluga whale. Therapeutic drug monitoring was performed on each whale to assess the individual pharmacokinetic parameters. The elimination half-life (5.99 hr), volume of distribution per bioavailability (319 ml/kg). and clearance per bioavailability (0.61 ml/min/kg) were calculated for the killer whale. The elimination half-life (5.03 hr), volume of distribution per bioavailability (229 ml/kg). and clearance per bioavailability (0.53 ml/min/kg) were calculated for the beluga whale. The volume of distribution predicted from the allometric equation for both whales was similar to the calculated pharmacokinetic parameter. Both whales exhibited a prolonged elimination half-life and decreased clearance when compared with other animal species despite normal renal parameters on biochemistry panels. Allometric principles and therapeutic drug monitoring were used to accurately determine the doses in these cases and to avoid toxicity.

Optimization on the impeller of a low-specific-speed centrifugal pump for hydraulic performance improvement

NASA Astrophysics Data System (ADS)

Pei, Ji; Wang, Wenjie; Yuan, Shouqi; Zhang, Jinfeng

2016-09-01

In order to widen the high-efficiency operating range of a low-specific-speed centrifugal pump, an optimization process for considering efficiencies under 1.0 Q d and 1.4 Q d is proposed. Three parameters, namely, the blade outlet width b 2, blade outlet angle β 2, and blade wrap angle φ, are selected as design variables. Impellers are generated using the optimal Latin hypercube sampling method. The pump efficiencies are calculated using the software CFX 14.5 at two operating points selected as objectives. Surrogate models are also constructed to analyze the relationship between the objectives and the design variables. Finally, the particle swarm optimization algorithm is applied to calculate the surrogate model to determine the best combination of the impeller parameters. The results show that the performance curve predicted by numerical simulation has a good agreement with the experimental results. Compared with the efficiencies of the original impeller, the hydraulic efficiencies of the optimized impeller are increased by 4.18% and 0.62% under 1.0 Q d and 1.4Qd, respectively. The comparison of inner flow between the original pump and optimized one illustrates the improvement of performance. The optimization process can provide a useful reference on performance improvement of other pumps, even on reduction of pressure fluctuations.

The New Performance Calculation Method of Fouled Axial Flow Compressor

PubMed Central

Xu, Hong

2014-01-01

Fouling is the most important performance degradation factor, so it is necessary to accurately predict the effect of fouling on engine performance. In the previous research, it is very difficult to accurately model the fouled axial flow compressor. This paper develops a new performance calculation method of fouled multistage axial flow compressor based on experiment result and operating data. For multistage compressor, the whole compressor is decomposed into two sections. The first section includes the first 50% stages which reflect the fouling level, and the second section includes the last 50% stages which are viewed as the clean stage because of less deposits. In this model, the performance of the first section is obtained by combining scaling law method and linear progression model with traditional stage stacking method; simultaneously ambient conditions and engine configurations are considered. On the other hand, the performance of the second section is calculated by averaged infinitesimal stage method which is based on Reynolds' law of similarity. Finally, the model is successfully applied to predict the 8-stage axial flow compressor and 16-stage LM2500-30 compressor. The change of thermodynamic parameters such as pressure ratio, efficiency with the operating time, and stage number is analyzed in detail. PMID:25197717

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Milton Franklin Benial, A.

2015-03-01

The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908 × 10-30 issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π → π∗ transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature.

Influence of different dose calculation algorithms on the estimate of NTCP for lung complications.

PubMed

Hedin, Emma; Bäck, Anna

2013-09-06

Due to limitations and uncertainties in dose calculation algorithms, different algorithms can predict different dose distributions and dose-volume histograms for the same treatment. This can be a problem when estimating the normal tissue complication probability (NTCP) for patient-specific dose distributions. Published NTCP model parameters are often derived for a different dose calculation algorithm than the one used to calculate the actual dose distribution. The use of algorithm-specific NTCP model parameters can prevent errors caused by differences in dose calculation algorithms. The objective of this work was to determine how to change the NTCP model parameters for lung complications derived for a simple correction-based pencil beam dose calculation algorithm, in order to make them valid for three other common dose calculation algorithms. NTCP was calculated with the relative seriality (RS) and Lyman-Kutcher-Burman (LKB) models. The four dose calculation algorithms used were the pencil beam (PB) and collapsed cone (CC) algorithms employed by Oncentra, and the pencil beam convolution (PBC) and anisotropic analytical algorithm (AAA) employed by Eclipse. Original model parameters for lung complications were taken from four published studies on different grades of pneumonitis, and new algorithm-specific NTCP model parameters were determined. The difference between original and new model parameters was presented in relation to the reported model parameter uncertainties. Three different types of treatments were considered in the study: tangential and locoregional breast cancer treatment and lung cancer treatment. Changing the algorithm without the derivation of new model parameters caused changes in the NTCP value of up to 10 percentage points for the cases studied. Furthermore, the error introduced could be of the same magnitude as the confidence intervals of the calculated NTCP values. The new NTCP model parameters were tabulated as the algorithm was varied from PB to PBC, AAA, or CC. Moving from the PB to the PBC algorithm did not require new model parameters; however, moving from PB to AAA or CC did require a change in the NTCP model parameters, with CC requiring the largest change. It was shown that the new model parameters for a given algorithm are different for the different treatment types.

Back-calculation of layer parameters for LTPP test sections, volume II : layered elastic analysis for flexible and rigid pavements.

DOT National Transportation Integrated Search

2000-09-01

The Long Term Pavement Performance (LTPP) program has been collecting profile and : International Roughness Index (IRI) information from more than 2,062 test sections since 1989 : using K.J. Law 690DNC optical sensor Profilometers. Analysis of the IR...

40 CFR 98.57 - Records that must be retained.

Code of Federal Regulations, 2010 CFR

2010-07-01

... calendar year. (d) Documentation of how accounting procedures were used to estimate production rate. (e...) Performance test reports of N2O emissions. (g) Measurements, records and calculations used to determine reported parameters. (h) Documentation of the procedures used to ensure the accuracy of the measurements of...

A REACTOR DESIGN PARAMETER STUDY

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

Fox, A.H.; LaVerne, M.E.; Burtnette, C.S.

1954-06-25

Multigroup calculations were performed on reflectormoderated systems to establish some of the nuclear characteristics of various reflector geometries and materials. C, Li/sup 7/, Li/sup 7/OD, and NaOD moderators were used with NaF-UF/ sub 4/ fuel. The results are tabulated for 57 moderator and dimensional variations. (D.E.B.)

Numerical Modeling of Coupled Water Flow and Heat Transport in Soil and Snow

NASA Astrophysics Data System (ADS)

Kelleners, T.

2015-12-01

A numerical model is developed to calculate coupled water flow and heat transport in seasonally frozen soil and snow. Both liquid water flow and water vapor flow are included. The effect of dissolved ions on soil water freezing point depression is included by combining an expression for osmotic head with the Clapeyron equation and the van Genuchten soil water retention function. The coupled water flow and heat transport equations are solved using the Thomas algorithm and Picard iteration. Ice pressure is always assumed zero and frost heave is neglected. The new model is tested using data from a high-elevation rangeland soil that is subject to significant soil freezing and a mountainous forest soil that is snow-covered for about 8 months of the year. Soil hydraulic parameters are mostly based on measurements and only vegetation parameters are fine-tuned to match measured and calculated soil water content, soil & snow temperature, and snow height. Modeling statistics for both systems show good performance for temperature, intermediate performance for snow height, and relatively low performance for soil water content, in accordance with earlier results with an older version of the model.

The concept of a plasma centrifuge with a high frequency rotating magnetic field and axial circulation

NASA Astrophysics Data System (ADS)

Borisevich, V. D.; Potanin, E. P.

2017-07-01

The possibility of using a rotating magnetic field (RMF) in a plasma centrifuge (PC), with axial circulation to multiply the radial separation effect in an axial direction, is considered. For the first time, a traveling magnetic field (TMF) is proposed to drive an axial circulation flow in a PC. The longitudinal separation effect is calculated for a notional model, using specified operational parameters and the properties of a plasma, comprising an isotopic mixture of 20Ne-22Ne and generated by a high frequency discharge. The optimal intensity of a circulation flow, in which the longitudinal separation effect reaches its maximum value, is studied. The optimal parameters of the RMF and TMF for effective separation, as well as the centrifuge performance, are calculated.

Curvature perturbation spectra from waterfall transition, black hole constraints and non-Gaussianity

NASA Astrophysics Data System (ADS)

Bugaev, Edgar; Klimai, Peter

2011-11-01

We carried out numerical calculations of a contribution of the waterfall field to the primordial curvature perturbation (on uniform density hypersurfaces) ζ, which is produced during waterfall transition in hybrid inflation scenario. The calculation is performed for a broad interval of values of the model parameters. We show that there is a strong growth of amplitudes of the curvature perturbation spectrum in the limit when the bare mass-squared of the waterfall field becomes comparable with the square of Hubble parameter. We show that in this limit the primordial black hole constraints on the curvature perturbations must be taken into account. It is shown that, in the same limit, peak values of the curvature perturbation spectra are far beyond horizon, and the spectra are strongly non-Gaussian.

The analysis of isotherms of radionuclides sorption by inorganic sorbents

NASA Astrophysics Data System (ADS)

Bykova, E. P.; Nedobukh, T. A.

2017-09-01

The isotherm of cesium sorption by an inorganic sorbent based on granulated glauconite obtained in a wide cesium concentrations range was mathematically treated using Langmuir, Freundlich and Redlich-Peterson sorption models. The algorithms of mathematical treatment of experimental data using these models were described; parameters of all isotherms were determined. It was shown that estimating the correctness of various sorption models relies not only on the correlation coefficient values but also on the closeness of the calculated and experimental data. Various types of sorption sites were found as a result of mathematical treatment of the isotherm of cesium sorption. The algorithm was described and calculation of parameters of the isotherm was performed under the assumption that simultaneous sorption on all three types of sorption sites occurs in accordance with Langmuir isotherm.

Uncertainty and sensitivity analysis of fission gas behavior in engineering-scale fuel modeling

DOE PAGES

Pastore, Giovanni; Swiler, L. P.; Hales, Jason D.; ...

2014-10-12

The role of uncertainties in fission gas behavior calculations as part of engineering-scale nuclear fuel modeling is investigated using the BISON fuel performance code and a recently implemented physics-based model for the coupled fission gas release and swelling. Through the integration of BISON with the DAKOTA software, a sensitivity analysis of the results to selected model parameters is carried out based on UO2 single-pellet simulations covering different power regimes. The parameters are varied within ranges representative of the relative uncertainties and consistent with the information from the open literature. The study leads to an initial quantitative assessment of the uncertaintymore » in fission gas behavior modeling with the parameter characterization presently available. Also, the relative importance of the single parameters is evaluated. Moreover, a sensitivity analysis is carried out based on simulations of a fuel rod irradiation experiment, pointing out a significant impact of the considered uncertainties on the calculated fission gas release and cladding diametral strain. The results of the study indicate that the commonly accepted deviation between calculated and measured fission gas release by a factor of 2 approximately corresponds to the inherent modeling uncertainty at high fission gas release. Nevertheless, higher deviations may be expected for values around 10% and lower. Implications are discussed in terms of directions of research for the improved modeling of fission gas behavior for engineering purposes.« less

Speed dependence of CH335Cl-O2 line-broadening parameters probed on rotational transitions: Measurements and semi-classical calculations

NASA Astrophysics Data System (ADS)

Buldyreva, J.; Margulès, L.; Motiyenko, R. A.; Rohart, F.

2013-11-01

Relaxation parameters for K-components (K≤6) of six J→J+1 rotational transitions (J=6, 10, 17, 22, 31 and 33) of CH335Cl perturbed by O2 are measured at room temperature with Voigt, speed-dependent Voigt and Galatry profiles in order to probe the speed-dependence effects. With respect to the previous study of CH335Cl-N2 system [Guinet et al., J Quant Spectrosc Radiat Transfer 2012;113:1113], higher active-gas pressures are reached, providing better signal-to-noise ratios, and the exact expression of the Beer-Lambert law is introduced in the fitting procedure, leading, among other advantages, to much more realistic low-pressure results. The broadening parameters of the considered lines are also computed by a semi-classical method for various relative velocities of colliders and the powers characterizing the dependence of the collisional cross-sections on relative speeds are deduced as functions of the rotational numbers J and K. Additional calculations performed with the Maxwell-Boltzmann distribution of velocities show no significant difference with the earlier results [Buldyreva et al., Phys Chem Chem Phys 2011;13:20326] obtained within the mean thermal velocity approximation. Weighted sums of the presently measured Voigt-profile O2-broadening parameters and of the previously published N2-broadening ones are calculated to yield experimental air-broadening coefficients for spectroscopic databases.

A software package for evaluating the performance of a star sensor operation

NASA Astrophysics Data System (ADS)

Sarpotdar, Mayuresh; Mathew, Joice; Sreejith, A. G.; Nirmal, K.; Ambily, S.; Prakash, Ajin; Safonova, Margarita; Murthy, Jayant

2017-02-01

We have developed a low-cost off-the-shelf component star sensor ( StarSense) for use in minisatellites and CubeSats to determine the attitude of a satellite in orbit. StarSense is an imaging camera with a limiting magnitude of 6.5, which extracts information from star patterns it records in the images. The star sensor implements a centroiding algorithm to find centroids of the stars in the image, a Geometric Voting algorithm for star pattern identification, and a QUEST algorithm for attitude quaternion calculation. Here, we describe the software package to evaluate the performance of these algorithms as a star sensor single operating system. We simulate the ideal case where sky background and instrument errors are omitted, and a more realistic case where noise and camera parameters are added to the simulated images. We evaluate such performance parameters of the algorithms as attitude accuracy, calculation time, required memory, star catalog size, sky coverage, etc., and estimate the errors introduced by each algorithm. This software package is written for use in MATLAB. The testing is parametrized for different hardware parameters, such as the focal length of the imaging setup, the field of view (FOV) of the camera, angle measurement accuracy, distortion effects, etc., and therefore, can be applied to evaluate the performance of such algorithms in any star sensor. For its hardware implementation on our StarSense, we are currently porting the codes in form of functions written in C. This is done keeping in view its easy implementation on any star sensor electronics hardware.

Automated Transition State Theory Calculations for High-Throughput Kinetics.

PubMed

Bhoorasingh, Pierre L; Slakman, Belinda L; Seyedzadeh Khanshan, Fariba; Cain, Jason Y; West, Richard H

2017-09-21

A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.

A Python tool to set up relative free energy calculations in GROMACS.

PubMed

Klimovich, Pavel V; Mobley, David L

2015-11-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

EGADS: A microcomputer program for estimating the aerodynamic performance of general aviation aircraft

NASA Technical Reports Server (NTRS)

Melton, John E.

1994-01-01

EGADS is a comprehensive preliminary design tool for estimating the performance of light, single-engine general aviation aircraft. The software runs on the Apple Macintosh series of personal computers and assists amateur designers and aeronautical engineering students in performing the many repetitive calculations required in the aircraft design process. The program makes full use of the mouse and standard Macintosh interface techniques to simplify the input of various design parameters. Extensive graphics, plotting, and text output capabilities are also included.

Geomanetically Induced Currents (GIC) calculation, impact assessment on transmission system and validation using 3-D earth conductivity tensors and GIC measurements.

NASA Astrophysics Data System (ADS)

Sharma, R.; McCalley, J. D.

2016-12-01

Geomagnetic disturbance (GMD) causes the flow of geomagnetically induced currents (GIC) in the power transmission system that may cause large scale power outages and power system equipment damage. In order to plan for defense against GMD, it is necessary to accurately estimate the flow of GICs in the power transmission system. The current calculation as per NERC standards uses the 1-D earth conductivity models that don't reflect the coupling between the geoelectric and geomagnetic field components in the same direction. For accurate estimation of GICs, it is important to have spatially granular 3-D earth conductivity tensors, accurate DC network model of the transmission system and precisely estimated or measured input in the form of geomagnetic or geoelectric field data. Using these models and data the pre event, post event and online planning and assessment can be performed. The pre, post and online planning can be done by calculating GIC, analyzing voltage stability margin, identifying protection system vulnerabilities and estimating heating in transmission equipment. In order to perform the above mentioned tasks, an established GIC calculation and analysis procedure is needed that uses improved geophysical and DC network models obtained by model parameter tuning. The issue is addressed by performing the following tasks; 1) Geomagnetic field data and improved 3-D earth conductivity tensors are used to plot the geoelectric field map of a given area. The obtained geoelectric field map then serves as an input to the PSS/E platform, where through DC circuit analysis the GIC flows are calculated. 2) The computed GIC is evaluated against GIC measurements in order to fine tune the geophysical and DC network model parameters for any mismatch in the calculated and measured GIC. 3) The GIC calculation procedure is then adapted for a one in 100 year storm, in order to assess the impact of the worst case GMD on the power system. 4) Using the transformer models, the voltage stability margin would be analyzed for various real and synthetic geomagnetic or geoelectric field inputs, by calculating the reactive power absorbed by the transformers during an event. All four steps will help the electric utilities and planners to make use of better and accurate estimation techniques for GIC calculation, and impact assessment for future GMD events.

Influence of Structural Parameters on the Performance of Vortex Valve Variable-Thrust Solid Rocket Motor

NASA Astrophysics Data System (ADS)

Wei, Xianggeng; Li, Jiang; He, Guoqiang

2017-04-01

The vortex valve solid variable thrust motor is a new solid motor which can achieve Vehicle system trajectory optimization and motor energy management. Numerical calculation was performed to investigate the influence of vortex chamber diameter, vortex chamber shape, and vortex chamber height of the vortex valve solid variable thrust motor on modulation performance. The test results verified that the calculation results are consistent with laboratory results with a maximum error of 9.5%. The research drew the following major conclusions: the optimal modulation performance was achieved in a cylindrical vortex chamber, increasing the vortex chamber diameter improved the modulation performance of the vortex valve solid variable thrust motor, optimal modulation performance could be achieved when the height of the vortex chamber is half of the vortex chamber outlet diameter, and the hot gas control flow could result in an enhancement of modulation performance. The results can provide the basis for establishing the design method of the vortex valve solid variable thrust motor.

Temporal diagnostic analysis of the SWAT model to detect dominant periods of poor model performance

NASA Astrophysics Data System (ADS)

Guse, Björn; Reusser, Dominik E.; Fohrer, Nicola

2013-04-01

Hydrological models generally include thresholds and non-linearities, such as snow-rain-temperature thresholds, non-linear reservoirs, infiltration thresholds and the like. When relating observed variables to modelling results, formal methods often calculate performance metrics over long periods, reporting model performance with only few numbers. Such approaches are not well suited to compare dominating processes between reality and model and to better understand when thresholds and non-linearities are driving model results. We present a combination of two temporally resolved model diagnostic tools to answer when a model is performing (not so) well and what the dominant processes are during these periods. We look at the temporal dynamics of parameter sensitivities and model performance to answer this question. For this, the eco-hydrological SWAT model is applied in the Treene lowland catchment in Northern Germany. As a first step, temporal dynamics of parameter sensitivities are analyzed using the Fourier Amplitude Sensitivity test (FAST). The sensitivities of the eight model parameters investigated show strong temporal variations. High sensitivities were detected for two groundwater (GW_DELAY, ALPHA_BF) and one evaporation parameters (ESCO) most of the time. The periods of high parameter sensitivity can be related to different phases of the hydrograph with dominances of the groundwater parameters in the recession phases and of ESCO in baseflow and resaturation periods. Surface runoff parameters show high parameter sensitivities in phases of a precipitation event in combination with high soil water contents. The dominant parameters give indication for the controlling processes during a given period for the hydrological catchment. The second step included the temporal analysis of model performance. For each time step, model performance was characterized with a "finger print" consisting of a large set of performance measures. These finger prints were clustered into four reoccurring patterns of typical model performance, which can be related to different phases of the hydrograph. Overall, the baseflow cluster has the lowest performance. By combining the periods with poor model performance with the dominant model components during these phases, the groundwater module was detected as the model part with the highest potential for model improvements. The detection of dominant processes in periods of poor model performance enhances the understanding of the SWAT model. Based on this, concepts how to improve the SWAT model structure for the application in German lowland catchment are derived.

Electron transport parameters in NF3

NASA Astrophysics Data System (ADS)

Lisovskiy, V.; Yegorenkov, V.; Ogloblina, P.; Booth, J.-P.; Martins, S.; Landry, K.; Douai, D.; Cassagne, V.

2014-03-01

We present electron transport parameters (the first Townsend coefficient, the dissociative attachment coefficient, the fraction of electron energy lost by collisions with NF3 molecules, the average and characteristic electron energy, the electron mobility and the drift velocity) in NF3 gas calculated from published elastic and inelastic electron-NF3 collision cross-sections using the BOLSIG+ code. Calculations were performed for the combined RB (Rescigno 1995 Phys. Rev. E 52 329, Boesten et al 1996 J. Phys. B: At. Mol. Opt. Phys. 29 5475) momentum-transfer cross-section, as well as for the JB (Joucoski and Bettega 2002 J. Phys. B: At. Mol. Opt. Phys. 35 783) momentum-transfer cross-section. In addition, we have measured the radio frequency (rf) breakdown curves for various inter-electrode gaps and rfs, and from these we have determined the electron drift velocity in NF3 from the location of the turning point in these curves. These drift velocity values are in satisfactory agreement with those calculated by the BOLSIG+ code employing the JB momentum-transfer cross-section.

Sample size calculation in economic evaluations.

PubMed

Al, M J; van Hout, B A; Michel, B C; Rutten, F F

1998-06-01

A simulation method is presented for sample size calculation in economic evaluations. As input the method requires: the expected difference and variance of costs and effects, their correlation, the significance level (alpha) and the power of the testing method and the maximum acceptable ratio of incremental effectiveness to incremental costs. The method is illustrated with data from two trials. The first compares primary coronary angioplasty with streptokinase in the treatment of acute myocardial infarction, in the second trial, lansoprazole is compared with omeprazole in the treatment of reflux oesophagitis. These case studies show how the various parameters influence the sample size. Given the large number of parameters that have to be specified in advance, the lack of knowledge about costs and their standard deviation, and the difficulty of specifying the maximum acceptable ratio of incremental effectiveness to incremental costs, the conclusion of the study is that from a technical point of view it is possible to perform a sample size calculation for an economic evaluation, but one should wonder how useful it is.

Constraining axion-like-particles with hard X-ray emission from magnetars

NASA Astrophysics Data System (ADS)

Fortin, Jean-François; Sinha, Kuver

2018-06-01

Axion-like particles (ALPs) produced in the core of a magnetar will convert to photons in the magnetosphere, leading to possible signatures in the hard X-ray band. We perform a detailed calculation of the ALP-to-photon conversion probability in the magnetosphere, recasting the coupled differential equations that describe ALP-photon propagation into a form that is efficient for large scale numerical scans. We show the dependence of the conversion probability on the ALP energy, mass, ALP-photon coupling, magnetar radius, surface magnetic field, and the angle between the magnetic field and direction of propagation. Along the way, we develop an analytic formalism to perform similar calculations in more general n-state oscillation systems. Assuming ALP emission rates from the core that are just subdominant to neutrino emission, we calculate the resulting constraints on the ALP mass versus ALP-photon coupling space, taking SGR 1806-20 as an example. In particular, we take benchmark values for the magnetar radius and core temperature, and constrain the ALP parameter space by the requirement that the luminosity from ALP-to-photon conversion should not exceed the total observed luminosity from the magnetar. The resulting constraints are competitive with constraints from helioscope experiments in the relevant part of ALP parameter space.

FORTRAN program for predicting off-design performance of radial-inflow turbines

NASA Technical Reports Server (NTRS)

Wasserbauer, C. A.; Glassman, A. J.

1975-01-01

The FORTRAN IV program uses a one-dimensional solution of flow conditions through the turbine along the mean streamline. The program inputs needed are the design-point requirements and turbine geometry. The output includes performance and velocity-diagram parameters over a range of speed and pressure ratio. Computed performance is compared with the experimental data from two radial-inflow turbines and with the performance calculated by a previous computer program. The flow equations, program listing, and input and output for a sample problem are given.

Thrust chamber performance using Navier-Stokes solution. [space shuttle main engine viscous nozzle calculation

NASA Technical Reports Server (NTRS)

Chan, J. S.; Freeman, J. A.

1984-01-01

The viscous, axisymmetric flow in the thrust chamber of the space shuttle main engine (SSME) was computed on the CRAY 205 computer using the general interpolants method (GIM) code. Results show that the Navier-Stokes codes can be used for these flows to study trends and viscous effects as well as determine flow patterns; but further research and development is needed before they can be used as production tools for nozzle performance calculations. The GIM formulation, numerical scheme, and computer code are described. The actual SSME nozzle computation showing grid points, flow contours, and flow parameter plots is discussed. The computer system and run times/costs are detailed.

Analysis of the Defect Structure of B2 Feal Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Amador, Carlos

1995-01-01

The Bozzolo, Ferrante and Smith (BFS) method for alloys is applied to the study of the defect structure of B2 FeAI alloys. First-principles Linear Muffin Tin Orbital calculations are used to determine the input parameters to the BFS method used in this work. The calculations successfully determine the phase field of the B2 structure, as well as the dependence with composition of the lattice parameter. Finally, the method is used to perform 'static' simulations where instead of determining the ground state configuration of the alloy with a certain concentration of vacancies, a large number of candidate ordered structures are studied and compared, in order to determine not only the lowest energy configurations but other possible metastable states as well. The results provide a description of the defect structure consistent with available experimental data. The simplicity of the BFS method also allows for a simple explanation of some of the essential features found in the concentration dependence of the heat of formation, lattice parameter and the defect structure.

Laboratory Studies on Surface Sampling of Bacillus anthracis Contamination: Summary, Gaps, and Recommendations

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

Piepel, Gregory F.; Amidan, Brett G.; Hu, Rebecca

2011-11-28

This report summarizes previous laboratory studies to characterize the performance of methods for collecting, storing/transporting, processing, and analyzing samples from surfaces contaminated by Bacillus anthracis or related surrogates. The focus is on plate culture and count estimates of surface contamination for swab, wipe, and vacuum samples of porous and nonporous surfaces. Summaries of the previous studies and their results were assessed to identify gaps in information needed as inputs to calculate key parameters critical to risk management in biothreat incidents. One key parameter is the number of samples needed to make characterization or clearance decisions with specified statistical confidence. Othermore » key parameters include the ability to calculate, following contamination incidents, the (1) estimates of Bacillus anthracis contamination, as well as the bias and uncertainties in the estimates, and (2) confidence in characterization and clearance decisions for contaminated or decontaminated buildings. Gaps in knowledge and understanding identified during the summary of the studies are discussed and recommendations are given for future studies.« less

A New Method for Determining the Equation of State of Aluminized Explosive

NASA Astrophysics Data System (ADS)

Zhou, Zheng-Qing; Nie, Jian-Xin; Guo, Xue-Yong; Wang, Qiu-Shi; Ou, Zhuo-Cheng; Jiao, Qing-Jie

2015-01-01

The time-dependent Jones—Wilkins—Lee equation of state (JWL-EOS) is applied to describe detonation state products for aluminized explosives. To obtain the time-dependent JWL-EOS parameters, cylinder tests and underwater explosion experiments are performed. According to the result of the wall radial velocity in cylinder tests and the shock wave pressures in underwater explosion experiments, the time-dependent JWL-EOS parameters are determined by iterating these variables in AUTODYN hydrocode simulations until the experimental values are reproduced. In addition, to verify the reliability of the derived JWL-EOS parameters, the aluminized explosive experiment is conducted in concrete. The shock wave pressures in the affected concrete bodies are measured by using manganin pressure sensors, and the rod velocity is obtained by using a high-speed camera. Simultaneously, the shock wave pressure and the rod velocity are calculated by using the derived time-dependent JWL equation of state. The calculated results are in good agreement with the experimental data.

Experimental and theoretical study of substituent effect on 13C NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones

NASA Astrophysics Data System (ADS)

Rančić, Milica P.; Trišović, Nemanja P.; Milčić, Miloš K.; Ajaj, Ismail A.; Marinković, Aleksandar D.

2013-10-01

The electronic structure of 5-arylidene-2,4-thiazolidinediones has been studied by using experimental and theoretical methodology. The theoretical calculations of the investigated 5-arylidene-2,4-thiazolidinediones have been performed by the use of quantum chemical methods. The calculated 13C NMR chemical shifts and NBO atomic charges provide an insight into the influence of such a structure on the transmission of electronic substituent effects. Linear free energy relationships (LFERs) have been further applied to their 13C NMR chemical shifts. The correlation analyses for the substituent-induced chemical shifts (SCS) have been performed with σ using SSP (single substituent parameter), field (σF) and resonance (σR) parameters using DSP (dual substituent parameter), as well as the Yukawa-Tsuno model. The presented correlations account satisfactorily for the polar and resonance substituent effects operative at Cβ, and C7 carbons, while reverse substituent effect was found for Cα. The comparison of correlation results for the investigated molecules with those obtained for seven structurally related styrene series has indicated that specific cross-interaction of phenyl substituent and groups attached at Cβ carbon causes increased sensitivity of SCS Cβ to the resonance effect with increasing of electron-accepting capabilities of the group present at Cβ.

Structure, properties, and possible mechanisms of formation of diamond-like phases

NASA Astrophysics Data System (ADS)

Belenkov, E. A.; Greshnyakov, V. A.

2016-10-01

An analysis was performed for relations between the structural parameters and the properties of 36 carbon diamond-like phases consisting of atoms occupying crystallographically equivalent positions. It was found that the crystal lattices of these phases were in stressed states with respect to the cubic diamond lattice. The density of diamond-like phases, their sublimation energies, bulk moduli, hardnesses, and band gaps depend on the deformation parameters Def and Str. The most stable phases must be phases with minimal parameters Def and Str and also with ring parameter Rng that is most close to the corresponding parameter of cubic diamond. The structures and energy characteristics of fullerites, nanotube bundles, and graphene layers of which diamond-like phases can be obtained as a result of polymerization at high pressures have been calculated.

Impact of Including Higher Actinides in Fast Reactor Transmutation Analyses

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

B. Forget; M. Asgari; R. Ferrer

2007-09-01

Previous fast reactor transmutation studies generally disregarded higher mass minor actinides beyond Cm-246 due to various considerations including deficiencies in nuclear cross-section data. Although omission of these higher mass actinides does not significantly impact the neutronic calculations and fuel cycle performance parameters follow-on neutron dose calculations related to fuel recycling, transportation and handling are significantly impacted. This report shows that including the minor actinides in the equilibrium fast reactor calculations will increase the predicted neutron emission by about 30%. In addition a sensitivity study was initiated by comparing the impact of different cross-section evaluation file for representing these minor actinides.

Three-dimensional stress intensity factor analysis of a surface crack in a high-speed bearing

NASA Technical Reports Server (NTRS)

Ballarini, Roberto; Hsu, Yingchun

1990-01-01

The boundary element method is applied to calculate the stress intensity factors of a surface crack in the rotating inner raceway of a high-speed roller bearing. The three-dimensional model consists of an axially stressed surface cracked plate subjected to a moving Hertzian contact loading. A multidomain formulation and singular crack-tip elements were employed to calculate the stress intensity factors accurately and efficiently for a wide range of configuration parameters. The results can provide the basis for crack growth calculations and fatigue life predictions of high-performance rolling element bearings that are used in aircraft engines.

Two-loop self-energy in the Lamb shift of the ground and excited states of hydrogenlike ions

NASA Astrophysics Data System (ADS)

Yerokhin, V. A.

2018-05-01

The two-loop self-energy correction to the Lamb shift of hydrogenlike ions is calculated for the 1 s , 2 s , and 2 p1 /2 states and nuclear charge numbers Z =30 -100 . The calculation is performed to all orders in the nuclear binding strength parameter Z α . As compared to previous calculations of this correction, numerical accuracy is improved by an order of magnitude and the region of the nuclear charges is extended. An analysis of the Z dependence of the obtained results demonstrates their consistency with the known Z α -expansion coefficients.

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerenes and their Correlation with Three Geometric Parameters: Group Order, Aromaticity, and Size

NASA Technical Reports Server (NTRS)

Moore, Craig E.; Cardelino, Beatriz H.; Frazier, Donald O.; Niles, Julian; Wang, Xian-Qiang

1997-01-01

Calculations were performed on the valence contribution to the static molecular third-order polarizabilities (gamma) of thirty carbon-cage fullerenes (C60, C70, five isomers of C78, and twenty-three isomers of C84). The molecular structures were obtained from B3LYP/STO-3G calculations. The values of the tensor elements and an associated numerical uncertainty were obtained using the finite-field approach and polynomial expansions of orders four to eighteen of polarization versus static electric field data. The latter information was obtained from semiempirical calculations using the AM1 hamiltonian.

Computational efficiency for the surface renewal method

NASA Astrophysics Data System (ADS)

Kelley, Jason; Higgins, Chad

2018-04-01

Measuring surface fluxes using the surface renewal (SR) method requires programmatic algorithms for tabulation, algebraic calculation, and data quality control. A number of different methods have been published describing automated calibration of SR parameters. Because the SR method utilizes high-frequency (10 Hz+) measurements, some steps in the flux calculation are computationally expensive, especially when automating SR to perform many iterations of these calculations. Several new algorithms were written that perform the required calculations more efficiently and rapidly, and that tested for sensitivity to length of flux averaging period, ability to measure over a large range of lag timescales, and overall computational efficiency. These algorithms utilize signal processing techniques and algebraic simplifications that demonstrate simple modifications that dramatically improve computational efficiency. The results here complement efforts by other authors to standardize a robust and accurate computational SR method. Increased speed of computation time grants flexibility to implementing the SR method, opening new avenues for SR to be used in research, for applied monitoring, and in novel field deployments.

A Theoretical Study on N'-[(Z)-(4-Methylphenyl)Methylidene]-4-Nitrobenzohydrazide (NMPMN)

NASA Astrophysics Data System (ADS)

Okur, Muhammet; Albayrak, Nazmiye; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

2018-05-01

Quantum mechanical calculations of ground state energy, vibration wavenumbers, and electronic absorption wavelengths of N'-[(Z)-(4-methylphenyl)methylidene]-4-nitrobenzohydrazide with C15H13N3O3 empirical formula was performed by using Gaussian 09 program. Becke's three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional and Heyd-Scuseria-Ernzerhof functional levels of density functional theory (DFT) with the 6-311++G(d,p) basis set were used in the performing of above mentioned calculations. The highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO) energies have been also calculated at the same levels. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) behavior of the title molecule has been examined by the determining of electric dipole moment (μ), polarizability (α), and static first-order hyperpolarizability (β). Finally, molecular electrostatic potential (MEP) surface as well as Mulliken and NBO atomic charges were calculated by using Gaussian 09 program.

Machine Learning Force Field Parameters from Ab Initio Data

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

Li, Ying; Li, Hui; Pickard, Frank C.

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. The results were further improved by introducing an offset factor duringmore » the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.« less

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.

PubMed

Chan, Eric J; Neumann, Marcus A

2018-04-10

We have performed a comparison of the experimental thermal diffuse scattering (TDS) from crystalline Aspirin (form I) to that calculated from molecular dynamics (MD) simulations based on a variety of general force fields and a tailor-made force field (TMFF). A comparison is also made with Monte Carlo (MC) simulations which use a "harmonic network" approach to describe the intermolecular interactions. These comparisons were based on the hypothesis that TDS could be a useful experimental data in validation of such simulation parameter sets, especially when calculations of dynamical properties (e.g., thermodynamic free energies) from molecular crystals are concerned. Currently such a validation of force field parameters against experimental data is often limited to calculation of specific physical properties, e.g., absolute lattice energies usually at 0 K or heat capacity measurements. TDS harvested from in-house or synchrotron experiments comprises highly detailed structural information representative of the dynamical motions of the crystal lattice. Thus, TDS is a well-suited experimental data-driven means of cross validating theoretical approaches targeted at understanding dynamical properties of crystals. We found from the results of our investigation that the TMFF and COMPASS (from the commercial software "Materials Studio") parameter sets gave the best agreement with experiment. From our homologous MC simulation analysis we are able to show that force constants associated with the molecular torsion angles are likely to be a strong contributing factor for the apparent reason why these aforementioned force fields performed better.

Theoretical performance of liquid hydrogen and liquid fluorine as a rocket propellant

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Huff, Vearl N

1953-01-01

Theoretical values of performance parameters for liquid hydrogen and liquid fluorine as a rocket propellant were calculated on the assumption of equilibrium composition during the expansion process for a wide range of fuel-oxidant and expansion ratios. The parameters included were specific impulse, combustion-chamber temperature, nozzle-exit temperature, equilibrium composition, mean molecular weight, characteristic velocity, coefficient of thrust, ration of nozzle-exit area to throat area, specific heat at constant pressure, coefficient of viscosity, and coefficient of thermal conductivity. The maximum value of specific impulse was 364.6 pound-seconds per pound for a chamber pressure of 300 pounds per square inch absolute (20.41 atm) and an exit pressure of 1 atmosphere.

Analytical study of the cruise performance of a class of remotely piloted, microwave-powered, high-altitude airplane platforms

NASA Technical Reports Server (NTRS)

Morris, C. E. K., Jr.

1981-01-01

Each cycle of the flight profile consists of climb while the vehicle is tracked and powered by a microwave beam, followed by gliding flight back to a minimum altitude. Parameter variations were used to define the effects of changes in the characteristics of the airplane aerodynamics, the power transmission systems, the propulsion system, and winds. Results show that wind effects limit the reduction of wing loading and increase the lift coefficient, two effective ways to obtain longer range and endurance for each flight cycle. Calculated climb performance showed strong sensitivity to some power and propulsion parameters. A simplified method of computing gliding endurance was developed.

A simplified design of the staggered herringbone micromixer for practical applications

PubMed Central

Du, Yan; Zhang, Zhiyi; Yim, ChaeHo; Lin, Min; Cao, Xudong

2010-01-01

We demonstrated a simple method for the device design of a staggered herringbone micromixer (SHM) using numerical simulation. By correlating the simulated concentrations with channel length, we obtained a series of concentration versus channel length profiles, and used mixing completion length Lm as the only parameter to evaluate the performance of device structure on mixing. Fluorescence quenching experiments were subsequently conducted to verify the optimized SHM structure for a specific application. Good agreement was found between the optimization and the experimental data. Since Lm is straightforward, easily defined and calculated parameter for characterization of mixing performance, this method for designing micromixers is simple and effective for practical applications. PMID:20697584

A simplified design of the staggered herringbone micromixer for practical applications.

PubMed

Du, Yan; Zhang, Zhiyi; Yim, Chaeho; Lin, Min; Cao, Xudong

2010-05-07

We demonstrated a simple method for the device design of a staggered herringbone micromixer (SHM) using numerical simulation. By correlating the simulated concentrations with channel length, we obtained a series of concentration versus channel length profiles, and used mixing completion length L(m) as the only parameter to evaluate the performance of device structure on mixing. Fluorescence quenching experiments were subsequently conducted to verify the optimized SHM structure for a specific application. Good agreement was found between the optimization and the experimental data. Since L(m) is straightforward, easily defined and calculated parameter for characterization of mixing performance, this method for designing micromixers is simple and effective for practical applications.

Real power regulation for the utility power grid via responsive loads

DOEpatents

McIntyre, Timothy J [Knoxville, TN; Kirby, Brendan J [Knoxville, TN; Kisner, Roger A

2009-05-19

A system for dynamically managing an electrical power system that determines measures of performance and control criteria for the electric power system, collects at least one automatic generation control (AGC) input parameter to at least one AGC module and at least one automatic load control (ALC) input parameter to at least one ALC module, calculates AGC control signals and loads as resources (LAR) control signals in response to said measures of performance and control criteria, propagates AGC control signals to power generating units in response to control logic in AGC modules, and propagates LAR control signals to at least one LAR in response to control logic in ALC modules.

Theoretical performance of liquid ammonia and liquid fluorine as a rocket propellant

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Huff, Vearl N

1953-01-01

Theoretical values of performance parameters for liquid ammonia and liquid fluorine as a rocket propellant were calculated on the assumption of equilibrium composition during the expansion process for a wide range of fuel-oxidant and expansion ratios. The parameters included were specific impulse, combustion chamber temperature, nozzle-exit temperature, equilibrium composition, mean molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, coefficient of viscosity, and coefficient of thermal conductivity. The maximum value of specific impulse was 311.5 pound-seconds per pound for a chamber pressure of 300 pounds per square inch absolute (20.41 atm) and an exit pressure of 1 atmosphere.

Program Package for the Analysis of High Resolution High Signal-To-Noise Stellar Spectra

NASA Astrophysics Data System (ADS)

Piskunov, N.; Ryabchikova, T.; Pakhomov, Yu.; Sitnova, T.; Alekseeva, S.; Mashonkina, L.; Nordlander, T.

2017-06-01

The program package SME (Spectroscopy Made Easy), designed to perform an analysis of stellar spectra using spectral fitting techniques, was updated due to adding new functions (isotopic and hyperfine splittins) in VALD and including grids of NLTE calculations for energy levels of few chemical elements. SME allows to derive automatically stellar atmospheric parameters: effective temperature, surface gravity, chemical abundances, radial and rotational velocities, turbulent velocities, taking into account all the effects defining spectral line formation. SME package uses the best grids of stellar atmospheres that allows us to perform spectral analysis with the similar accuracy in wide range of stellar parameters and metallicities - from dwarfs to giants of BAFGK spectral classes.

Study of the Effects of Impurities on the Properties of Silicon Materials and Performance of Silicon Solar Cell

NASA Technical Reports Server (NTRS)

Sah, C. T.

1979-01-01

Numerical solutions were obtained from the exact one dimensional transmission line circuit model to study the following effects on the terrestrial performance of silicon solar cells: interband Auger recombination; surface recombination at the contact interfaces; enhanced metallic impurity solubility; diffusion profiles; and defect-impurity recombination centers. Thermal recombination parameters of titanium impurity in silicon were estimated from recent experimental data. Based on those parameters, computer model calculations showed that titanium concentration must be kept below 6x10 to the 12th power Ti/cu cm in order to achieve 16% AM1 efficiency in a silicon solar cell of 250 micrometers thick and 1.5 ohm-cm resistivity.

Shutterless non-uniformity correction for the long-term stability of an uncooled long-wave infrared camera

NASA Astrophysics Data System (ADS)

Liu, Chengwei; Sui, Xiubao; Gu, Guohua; Chen, Qian

2018-02-01

For the uncooled long-wave infrared (LWIR) camera, the infrared (IR) irradiation the focal plane array (FPA) receives is a crucial factor that affects the image quality. Ambient temperature fluctuation as well as system power consumption can result in changes of FPA temperature and radiation characteristics inside the IR camera; these will further degrade the imaging performance. In this paper, we present a novel shutterless non-uniformity correction method to compensate for non-uniformity derived from the variation of ambient temperature. Our method combines a calibration-based method and the properties of a scene-based method to obtain correction parameters at different ambient temperature conditions, so that the IR camera performance can be less influenced by ambient temperature fluctuation or system power consumption. The calibration process is carried out in a temperature chamber with slowly changing ambient temperature and a black body as uniform radiation source. Enough uniform images are captured and the gain coefficients are calculated during this period. Then in practical application, the offset parameters are calculated via the least squares method based on the gain coefficients, the captured uniform images and the actual scene. Thus we can get a corrected output through the gain coefficients and offset parameters. The performance of our proposed method is evaluated on realistic IR images and compared with two existing methods. The images we used in experiments are obtained by a 384× 288 pixels uncooled LWIR camera. Results show that our proposed method can adaptively update correction parameters as the actual target scene changes and is more stable to temperature fluctuation than the other two methods.

Theoretical study of the transfer integral and density of states in spiro-linked triphenylamine derivatives.

PubMed

Kirkpatrick, James; Nelson, Jenny

2005-08-22

We present a method for calculating the parameters that control hopping transport in disordered molecular solids, i.e., the transfer integrals and the distribution of transport site energies. Average values of these parameters are obtained by performing quantum-chemical calculations on a large ensemble of bimolecular complexes in random relative orientations. The method is applied to triphenylamine (TPA) and three differently substituted spiro-linked phenylamine compounds, 2,2',7,7'-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene (spiro-MeOTAD), 2,2'7,7'-tetrakis-(N,N-diphenylhenylamino)-9,9'-spirobifluorene (spiro-TAD), and 2,2',7,7'-tetrakis-(N,N-di-m-methylphenylamino)-9,9'-spirobifluorene (spiro-m-TTB). In the case of TPA, the dependence of the root-mean-square hole transfer integral J on intermolecular separation r for the ensemble of relative orientations is compared with that obtained by performing the same calculations for a fixed, approximately cofacial, orientation of the two TPA molecules. The calculation for the disordered geometry predicts a larger localization radius r0, where J approximately exp(-r/r0), than the calculation for the fixed orientation and is in better agreement with experiment. In the case of the spiro-linked compounds, results from our method are compared with parameters extracted from time-of-flight mobility measurements analyzed with the Gaussian disorder model (GDM). We find that the highest occupied molecular-orbital (HOMO) energies of the bimolecular complexes are distributed on an asymmetric peak, whose width varies in qualitative agreement with the value of the energetic disorder sigma obtained from experimental data using the GDM. The mean-square hole transfer integral varies in accordance with the experimentally determined value of the mobility prefactor micro0. The differences between the differently substituted compounds are interpreted in terms of differences in the spatial extent of the wave function. Spiro-MeOTAD was found to have a greater localization radius, which leads to both a larger transfer integral and a broader distribution of HOMO energies than either of the other compounds. For these compounds, differences in energetic disorder could not be explained in terms of differences in the permanent dipole moment. Our method is proposed as an approximate means of predicting the effect of chemical structure on the values of transport parameters in disordered molecular films.

Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS-MCD spectra using Quanty.

PubMed

Zimmermann, Patric; Green, Robert J; Haverkort, Maurits W; de Groot, Frank M F

2018-05-01

Some initial instructions for the Quanty4RIXS program written in MATLAB ® are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS-MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree-Fock values for the Slater integrals and spin-orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts. open access.

Wind turbine power production and annual energy production depend on atmospheric stability and turbulence

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

St. Martin, Clara M.; Lundquist, Julie K.; Clifton, Andrew

Using detailed upwind and nacelle-based measurements from a General Electric (GE) 1.5sle model with a 77 m rotor diameter, we calculate power curves and annual energy production (AEP) and explore their sensitivity to different atmospheric parameters to provide guidelines for the use of stability and turbulence filters in segregating power curves. The wind measurements upwind of the turbine include anemometers mounted on a 135 m meteorological tower as well as profiles from a lidar. We calculate power curves for different regimes based on turbulence parameters such as turbulence intensity (TI) as well as atmospheric stability parameters such as the bulk Richardson number ( Rmore » B). We also calculate AEP with and without these atmospheric filters and highlight differences between the results of these calculations. The power curves for different TI regimes reveal that increased TI undermines power production at wind speeds near rated, but TI increases power production at lower wind speeds at this site, the US Department of Energy (DOE) National Wind Technology Center (NWTC). Similarly, power curves for different R B regimes reveal that periods of stable conditions produce more power at wind speeds near rated and periods of unstable conditions produce more power at lower wind speeds. AEP results suggest that calculations without filtering for these atmospheric regimes may overestimate the AEP. Because of statistically significant differences between power curves and AEP calculated with these turbulence and stability filters for this turbine at this site, we suggest implementing an additional step in analyzing power performance data to incorporate effects of atmospheric stability and turbulence across the rotor disk.« less

Wind turbine power production and annual energy production depend on atmospheric stability and turbulence

DOE PAGES

St. Martin, Clara M.; Lundquist, Julie K.; Clifton, Andrew; ...

2016-11-01

Using detailed upwind and nacelle-based measurements from a General Electric (GE) 1.5sle model with a 77 m rotor diameter, we calculate power curves and annual energy production (AEP) and explore their sensitivity to different atmospheric parameters to provide guidelines for the use of stability and turbulence filters in segregating power curves. The wind measurements upwind of the turbine include anemometers mounted on a 135 m meteorological tower as well as profiles from a lidar. We calculate power curves for different regimes based on turbulence parameters such as turbulence intensity (TI) as well as atmospheric stability parameters such as the bulk Richardson number ( Rmore » B). We also calculate AEP with and without these atmospheric filters and highlight differences between the results of these calculations. The power curves for different TI regimes reveal that increased TI undermines power production at wind speeds near rated, but TI increases power production at lower wind speeds at this site, the US Department of Energy (DOE) National Wind Technology Center (NWTC). Similarly, power curves for different R B regimes reveal that periods of stable conditions produce more power at wind speeds near rated and periods of unstable conditions produce more power at lower wind speeds. AEP results suggest that calculations without filtering for these atmospheric regimes may overestimate the AEP. Because of statistically significant differences between power curves and AEP calculated with these turbulence and stability filters for this turbine at this site, we suggest implementing an additional step in analyzing power performance data to incorporate effects of atmospheric stability and turbulence across the rotor disk.« less

Reproducibility of the time to peak torque and the joint angle at peak torque on knee of young sportsmen on the isokinetic dynamometer.

PubMed

Bernard, P-L; Amato, M; Degache, F; Edouard, P; Ramdani, S; Blain, H; Calmels, P; Codine, P

2012-05-01

Although peak torque has shown acceptable reproducibility, this may not be the case with two other often used parameters: time to peak torque (TPT) and the angle of peak torque (APT). Those two parameters should be used for the characterization of muscular adaptations in athletes. The isokinetic performance of the knee extensors and flexors in both limbs was measured in 29 male athletes. The experimental protocol consisted of three consecutive identical paradigms separated by 45 min breaks. Each test consisted of four maximal concentric efforts performed at 60 and 180°/s. Reproducibility was quantified by the standard error measurement (SEM), the coefficient of variation (CV) and by means of intra-class correlation coefficients (ICCs) with the calculation of 6 forms of ICCs. Using ICC as the indicator of reproducibility, the correlations for TPT of both limbs showed a range of 0.51-0.65 in extension and 0.50-0.63 in flexion. For APT, the values were 0.46-0.60 and 0.51-0.81, respectively. In addition, the calculated standard error of measurement (SEM) and CV scores confirmed the low level of absolute reproducibility. Due to their low reproducibility, neither TPT nor APT can serve as independent isokinetic parameters of knee flexor and extensor performance. So, given its reproducibility level, TPT and APT should not be used for the characterization of muscular adaptations in athletes. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

New methodologies for calculation of flight parameters on reduced scale wings models in wind tunnel =

NASA Astrophysics Data System (ADS)

Ben Mosbah, Abdallah

In order to improve the qualities of wind tunnel tests, and the tools used to perform aerodynamic tests on aircraft wings in the wind tunnel, new methodologies were developed and tested on rigid and flexible wings models. A flexible wing concept is consists in replacing a portion (lower and/or upper) of the skin with another flexible portion whose shape can be changed using an actuation system installed inside of the wing. The main purpose of this concept is to improve the aerodynamic performance of the aircraft, and especially to reduce the fuel consumption of the airplane. Numerical and experimental analyses were conducted to develop and test the methodologies proposed in this thesis. To control the flow inside the test sections of the Price-Paidoussis wind tunnel of LARCASE, numerical and experimental analyses were performed. Computational fluid dynamics calculations have been made in order to obtain a database used to develop a new hybrid methodology for wind tunnel calibration. This approach allows controlling the flow in the test section of the Price-Paidoussis wind tunnel. For the fast determination of aerodynamic parameters, new hybrid methodologies were proposed. These methodologies were used to control flight parameters by the calculation of the drag, lift and pitching moment coefficients and by the calculation of the pressure distribution around an airfoil. These aerodynamic coefficients were calculated from the known airflow conditions such as angles of attack, the mach and the Reynolds numbers. In order to modify the shape of the wing skin, electric actuators were installed inside the wing to get the desired shape. These deformations provide optimal profiles according to different flight conditions in order to reduce the fuel consumption. A controller based on neural networks was implemented to obtain desired displacement actuators. A metaheuristic algorithm was used in hybridization with neural networks, and support vector machine approaches and their combination was optimized, and very good results were obtained in a reduced computing time. The validation of the obtained results has been made using numerical data obtained by the XFoil code, and also by the Fluent code. The results obtained using the methodologies presented in this thesis have been validated with experimental data obtained using the subsonic Price-Paidoussis blow down wind tunnel.

[A New Distance Metric between Different Stellar Spectra: the Residual Distribution Distance].

PubMed

Liu, Jie; Pan, Jing-chang; Luo, A-li; Wei, Peng; Liu, Meng

2015-12-01

Distance metric is an important issue for the spectroscopic survey data processing, which defines a calculation method of the distance between two different spectra. Based on this, the classification, clustering, parameter measurement and outlier data mining of spectral data can be carried out. Therefore, the distance measurement method has some effect on the performance of the classification, clustering, parameter measurement and outlier data mining. With the development of large-scale stellar spectral sky surveys, how to define more efficient distance metric on stellar spectra has become a very important issue in the spectral data processing. Based on this problem and fully considering of the characteristics and data features of the stellar spectra, a new distance measurement method of stellar spectra named Residual Distribution Distance is proposed. While using this method to measure the distance, the two spectra are firstly scaled and then the standard deviation of the residual is used the distance. Different from the traditional distance metric calculation methods of stellar spectra, when used to calculate the distance between stellar spectra, this method normalize the two spectra to the same scale, and then calculate the residual corresponding to the same wavelength, and the standard error of the residual spectrum is used as the distance measure. The distance measurement method can be used for stellar classification, clustering and stellar atmospheric physical parameters measurement and so on. This paper takes stellar subcategory classification as an example to test the distance measure method. The results show that the distance defined by the proposed method is more effective to describe the gap between different types of spectra in the classification than other methods, which can be well applied in other related applications. At the same time, this paper also studies the effect of the signal to noise ratio (SNR) on the performance of the proposed method. The result show that the distance is affected by the SNR. The smaller the signal-to-noise ratio is, the greater impact is on the distance; While SNR is larger than 10, the signal-to-noise ratio has little effect on the performance for the classification.

Physical assessment of coastal vulnerability under enhanced land subsidence in Semarang, Indonesia, using multi-sensor satellite data

NASA Astrophysics Data System (ADS)

Husnayaen; Rimba, A. Besse; Osawa, Takahiro; Parwata, I. Nyoman Sudi; As-syakur, Abd. Rahman; Kasim, Faizal; Astarini, Ida Ayu

2018-04-01

Research has been conducted in Semarang, Indonesia, to assess coastal vulnerability under enhanced land subsidence using multi-sensor satellite data, including the Advanced Land Observing Satellite (ALOS) Phased Array type L-band SAR (PALSAR), Landsat TM, IKONOS, and TOPEX/Poseidon. A coastal vulnerability index (CVI) was constructed to estimate the level of vulnerability of a coastline approximately 48.68 km in length using seven physical variables, namely, land subsidence, relative sea level change, coastal geomorphology, coastal slope, shoreline change, mean tidal range, and significant wave height. A comparison was also performed between a CVI calculated using seven parameters and a CVI using six parameters, the latter of which excludes the land subsidence parameter, to determine the effects of land subsidence during the coastal vulnerability assessment. This study showed that the accuracy of coastal vulnerability was increased 40% by adding the land subsidence factor (i.e., CVI 6 parameters = 53%, CVI 7 parameters = 93%). Moreover, Kappa coefficient indicated very good agreement (0.90) for CVI 7 parameters and fair agreement (0.3) for CVI 6 parameters. The results indicate that the area of very high vulnerability increased by 7% when land subsidence was added. Hence, using the CVI calculation including land subsidence parameters, the very high vulnerability area is determined to be 20% of the total coastline or 9.7 km of the total 48.7 km of coastline. This study proved that land subsidence has significant influence on coastal vulnerability in Semarang.

Bone texture analysis on dental radiographic images: results with several angulated radiographs on the same region of interest

NASA Astrophysics Data System (ADS)

Amouriq, Yves; Guedon, Jeanpierre; Normand, Nicolas; Arlicot, Aurore; Benhdech, Yassine; Weiss, Pierre

2011-03-01

Bone microarchitecture is the predictor of bone quality or bone disease. It can only be measured on a bone biopsy, which is invasive and not available for all clinical situations. Texture analysis on radiographs is a common way to investigate bone microarchitecture. But relationship between three-dimension histomorphometric parameters and two-dimension texture parameters is not always well known, with poor results. The aim of this study is to performed angulated radiographs of the same region of interest and see if a better relationship between texture analysis on several radiographs and histomorphometric parameters can be developed. Computed radiography images of dog (Beagle) mandible section in molar regions were compared with high-resolution micro-CT (Computed-Tomograph) volumes. Four radiographs with 27° angle (up, down, left, right, using Rinn ring and customized arm positioning system) were performed from initial radiograph position. Bone texture parameters were calculated on all images. Texture parameters were also computed from new images obtained by difference between angulated images. Results of fractal values in different trabecular areas give some caracterisation of bone microarchitecture.

Technical Note: Using experimentally determined proton spot scanning timing parameters to accurately model beam delivery time.

PubMed

Shen, Jiajian; Tryggestad, Erik; Younkin, James E; Keole, Sameer R; Furutani, Keith M; Kang, Yixiu; Herman, Michael G; Bues, Martin

2017-10-01

To accurately model the beam delivery time (BDT) for a synchrotron-based proton spot scanning system using experimentally determined beam parameters. A model to simulate the proton spot delivery sequences was constructed, and BDT was calculated by summing times for layer switch, spot switch, and spot delivery. Test plans were designed to isolate and quantify the relevant beam parameters in the operation cycle of the proton beam therapy delivery system. These parameters included the layer switch time, magnet preparation and verification time, average beam scanning speeds in x- and y-directions, proton spill rate, and maximum charge and maximum extraction time for each spill. The experimentally determined parameters, as well as the nominal values initially provided by the vendor, served as inputs to the model to predict BDTs for 602 clinical proton beam deliveries. The calculated BDTs (T BDT ) were compared with the BDTs recorded in the treatment delivery log files (T Log ): ∆t = T Log -T BDT . The experimentally determined average layer switch time for all 97 energies was 1.91 s (ranging from 1.9 to 2.0 s for beam energies from 71.3 to 228.8 MeV), average magnet preparation and verification time was 1.93 ms, the average scanning speeds were 5.9 m/s in x-direction and 19.3 m/s in y-direction, the proton spill rate was 8.7 MU/s, and the maximum proton charge available for one acceleration is 2.0 ± 0.4 nC. Some of the measured parameters differed from the nominal values provided by the vendor. The calculated BDTs using experimentally determined parameters matched the recorded BDTs of 602 beam deliveries (∆t = -0.49 ± 1.44 s), which were significantly more accurate than BDTs calculated using nominal timing parameters (∆t = -7.48 ± 6.97 s). An accurate model for BDT prediction was achieved by using the experimentally determined proton beam therapy delivery parameters, which may be useful in modeling the interplay effect and patient throughput. The model may provide guidance on how to effectively reduce BDT and may be used to identifying deteriorating machine performance. © 2017 American Association of Physicists in Medicine.

Content dependent selection of image enhancement parameters for mobile displays

NASA Astrophysics Data System (ADS)

Lee, Yoon-Gyoo; Kang, Yoo-Jin; Kim, Han-Eol; Kim, Ka-Hee; Kim, Choon-Woo

2011-01-01

Mobile devices such as cellular phones and portable multimedia player with capability of playing terrestrial digital multimedia broadcasting (T-DMB) contents have been introduced into consumer market. In this paper, content dependent image quality enhancement method for sharpness and colorfulness and noise reduction is presented to improve perceived image quality on mobile displays. Human visual experiments are performed to analyze viewers' preference. Relationship between the objective measures and the optimal values of image control parameters are modeled by simple lookup tables based on the results of human visual experiments. Content dependent values of image control parameters are determined based on the calculated measures and predetermined lookup tables. Experimental results indicate that dynamic selection of image control parameters yields better image quality.

SU-C-BRD-03: Analysis of Accelerator Generated Text Logs for Preemptive Maintenance

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

Able, CM; Baydush, AH; Nguyen, C

2014-06-15

Purpose: To develop a model to analyze medical accelerator generated parameter and performance data that will provide an early warning of performance degradation and impending component failure. Methods: A robust 6 MV VMAT quality assurance treatment delivery was used to test the constancy of accelerator performance. The generated text log files were decoded and analyzed using statistical process control (SPC) methodology. The text file data is a single snapshot of energy specific and overall systems parameters. A total of 36 system parameters were monitored which include RF generation, electron gun control, energy control, beam uniformity control, DC voltage generation, andmore » cooling systems. The parameters were analyzed using Individual and Moving Range (I/MR) charts. The chart limits were calculated using a hybrid technique that included the use of the standard 3σ limits and the parameter/system specification. Synthetic errors/changes were introduced to determine the initial effectiveness of I/MR charts in detecting relevant changes in operating parameters. The magnitude of the synthetic errors/changes was based on: the value of 1 standard deviation from the mean operating parameter of 483 TB systems, a small fraction (≤ 5%) of the operating range, or a fraction of the minor fault deviation. Results: There were 34 parameters in which synthetic errors were introduced. There were 2 parameters (radial position steering coil, and positive 24V DC) in which the errors did not exceed the limit of the I/MR chart. The I chart limit was exceeded for all of the remaining parameters (94.2%). The MR chart limit was exceeded in 29 of the 32 parameters (85.3%) in which the I chart limit was exceeded. Conclusion: Statistical process control I/MR evaluation of text log file parameters may be effective in providing an early warning of performance degradation or component failure for digital medical accelerator systems. Research is Supported by Varian Medical Systems, Inc.« less

The methods of optical physics as a mean of the objects’ molecular structure identification (on the base of the research of dophamine and adrenaline molecules)

NASA Astrophysics Data System (ADS)

Elkin, M. D.; Alykova, O. M.; Smirnov, V. V.; Stefanova, G. P.

2017-01-01

Structural and dynamic models of dopamine and adrenaline are proposed on the basis of ab initio quantum calculations of the geometric and electronic structure. The parameters of the adiabatic potential are determined, a vibrational states interpretation of the test compound is proposed in this work. The analysis of the molecules conformational structure of the substance is made. A method for calculating the shifts of vibrational excitation frequencies in 1,2,4-threesubstituted of benzole is presented. It is based on second order perturbation theory. A choice of method and basis for calculation of a fundamental vibrations frequencies and intensities of the bands in the IR and Raman spectra is justified. The technique for evaluation of anharmonicity with cubic and quartic force constants is described. The paper presents the results of numerical experiments, geometric parameters of molecules, such as the valence bond lengths and angles between them. We obtain the frequency of the vibrational states and values of their integrated intensities. The interpretation of vibration of conformers is given. The results are in good agreement with experimental values. Proposed frequency can be used to identify the compounds of the vibrational spectra of molecules. The calculation was performed quantum density functional method DFT/B3LYP. It is shown that this method can be used to modeling the geometrical parameters molecular and electronic structure of various substituted of benzole. It allows us to construct the structural-dynamic models of this class of compounds by numerical calculations.

Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

NASA Astrophysics Data System (ADS)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.

Tsunami Generation Modelling for Early Warning Systems

NASA Astrophysics Data System (ADS)

Annunziato, A.; Matias, L.; Ulutas, E.; Baptista, M. A.; Carrilho, F.

2009-04-01

In the frame of a collaboration between the European Commission Joint Research Centre and the Institute of Meteorology in Portugal, a complete analytical tool to support Early Warning Systems is being developed. The tool will be part of the Portuguese National Early Warning System and will be used also in the frame of the UNESCO North Atlantic Section of the Tsunami Early Warning System. The system called Tsunami Analysis Tool (TAT) includes a worldwide scenario database that has been pre-calculated using the SWAN-JRC code (Annunziato, 2007). This code uses a simplified fault generation mechanism and the hydraulic model is based on the SWAN code (Mader, 1988). In addition to the pre-defined scenario, a system of computers is always ready to start a new calculation whenever a new earthquake is detected by the seismic networks (such as USGS or EMSC) and is judged capable to generate a Tsunami. The calculation is performed using minimal parameters (epicentre and the magnitude of the earthquake): the programme calculates the rupture length and rupture width by using empirical relationship proposed by Ward (2002). The database calculations, as well the newly generated calculations with the current conditions are therefore available to TAT where the real online analysis is performed. The system allows to analyze also sea level measurements available worldwide in order to compare them and decide if a tsunami is really occurring or not. Although TAT, connected with the scenario database and the online calculation system, is at the moment the only software that can support the tsunami analysis on a global scale, we are convinced that the fault generation mechanism is too simplified to give a correct tsunami prediction. Furthermore short tsunami arrival times especially require a possible earthquake source parameters data on tectonic features of the faults like strike, dip, rake and slip in order to minimize real time uncertainty of rupture parameters. Indeed the earthquake parameters available right after an earthquake are preliminary and could be inaccurate. Determining which earthquake source parameters would affect the initial height and time series of tsunamis will show the sensitivity of the tsunami time series to seismic source details. Therefore a new fault generation model will be adopted, according to the seismotectonics properties of the different regions, and finally included in the calculation scheme. In order to do this, within the collaboration framework of Portuguese authorities, a new model is being defined, starting from the seismic sources in the North Atlantic, Caribbean and Gulf of Cadiz. As earthquakes occurring in North Atlantic and Caribbean sources may affect Portugal mainland, the Azores and Madeira archipelagos also these sources will be included in the analysis. Firstly we have started to examine the geometries of those sources that spawn tsunamis to understand the effect of fault geometry and depths of earthquakes. References: Annunziato, A., 2007. The Tsunami Assesment Modelling System by the Joint Research Center, Science of Tsunami Hazards, Vol. 26, pp. 70-92. Mader, C.L., 1988. Numerical modelling of water waves, University of California Press, Berkeley, California. Ward, S.N., 2002. Tsunamis, Encyclopedia of Physical Science and Technology, Vol. 17, pp. 175-191, ed. Meyers, R.A., Academic Press.

An alternative method for centrifugal compressor loading factor modelling

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Drozdov, A.; Rekstin, A.; Soldatova, K.

2017-08-01

The loading factor at design point is calculated by one or other empirical formula in classical design methods. Performance modelling as a whole is out of consideration. Test data of compressor stages demonstrates that loading factor versus flow coefficient at the impeller exit has a linear character independent of compressibility. Known Universal Modelling Method exploits this fact. Two points define the function - loading factor at design point and at zero flow rate. The proper formulae include empirical coefficients. A good modelling result is possible if the choice of coefficients is based on experience and close analogs. Earlier Y. Galerkin and K. Soldatova had proposed to define loading factor performance by the angle of its inclination to the ordinate axis and by the loading factor at zero flow rate. Simple and definite equations with four geometry parameters were proposed for loading factor performance calculated for inviscid flow. The authors of this publication have studied the test performance of thirteen stages of different types. The equations are proposed with universal empirical coefficients. The calculation error lies in the range of plus to minus 1,5%. The alternative model of a loading factor performance modelling is included in new versions of the Universal Modelling Method.

Performance optimization of a miniature Joule-Thomson cryocooler using numerical model

NASA Astrophysics Data System (ADS)

Ardhapurkar, P. M.; Atrey, M. D.

2014-09-01

The performance of a miniature Joule-Thomson cryocooler depends on the effectiveness of the heat exchanger. The heat exchanger used in such cryocooler is Hampson-type recuperative heat exchanger. The design of the efficient heat exchanger is crucial for the optimum performance of the cryocooler. In the present work, the heat exchanger is numerically simulated for the steady state conditions and the results are validated against the experimental data available from the literature. The area correction factor is identified for the calculation of effective heat transfer area which takes into account the effect of helical geometry. In order to get an optimum performance of the cryocoolers, operating parameters like mass flow rate, pressure and design parameters like heat exchanger length, helical diameter of coil, fin dimensions, fin density have to be identified. The present work systematically addresses this aspect of design for miniature J-T cryocooler.

Optimization and performance improvement of an electromagnetic-type energy harvester with consideration of human walking vibration

NASA Astrophysics Data System (ADS)

Seo, Jongho; Kim, Jin-Su; Jeong, Un-Chang; Kim, Yong-Dae; Kim, Young-Cheol; Lee, Hanmin; Oh, Jae-Eung

2016-02-01

In this study, we derived an equation of motion for an electromechanical system in view of the components and working mechanism of an electromagnetic-type energy harvester (ETEH). An electromechanical transduction factor (ETF) was calculated using a finite-element analysis (FEA) based on Maxwell's theory. The experimental ETF of the ETEH measured by means of sine wave excitation was compared with and FEA data. Design parameters for the stationary part of the energy harvester were optimized in terms of the power performance by using a response surface method (RSM). With optimized design parameters, the ETEH showed an improvement in performance. We experimented with the optimized ETEH (OETEH) with respect to changes in the external excitation frequency and the load resistance by taking human body vibration in to account. The OETEH achieved a performance improvement of about 30% compared to the initial model.

A Control Variate Method for Probabilistic Performance Assessment. Improved Estimates for Mean Performance Quantities of Interest

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

MacKinnon, Robert J.; Kuhlman, Kristopher L

2016-05-01

We present a method of control variates for calculating improved estimates for mean performance quantities of interest, E(PQI) , computed from Monte Carlo probabilistic simulations. An example of a PQI is the concentration of a contaminant at a particular location in a problem domain computed from simulations of transport in porous media. To simplify the presentation, the method is described in the setting of a one- dimensional elliptical model problem involving a single uncertain parameter represented by a probability distribution. The approach can be easily implemented for more complex problems involving multiple uncertain parameters and in particular for application tomore » probabilistic performance assessment of deep geologic nuclear waste repository systems. Numerical results indicate the method can produce estimates of E(PQI)having superior accuracy on coarser meshes and reduce the required number of simulations needed to achieve an acceptable estimate.« less

Performance of a block detector PET scanner in imaging non-pure positron emitters—modelling and experimental validation with 124I

NASA Astrophysics Data System (ADS)

Robinson, S.; Julyan, P. J.; Hastings, D. L.; Zweit, J.

2004-12-01

The key performance measures of resolution, count rate, sensitivity and scatter fraction are predicted for a dedicated BGO block detector patient PET scanner (GE Advance) in 2D mode for imaging with the non-pure positron-emitting radionuclides 124I, 55Co, 61Cu, 62Cu, 64Cu and 76Br. Model calculations including parameters of the scanner, decay characteristics of the radionuclides and measured parameters in imaging the pure positron-emitter 18F are used to predict performance according to the National Electrical Manufacturers Association (NEMA) NU 2-1994 criteria. Predictions are tested with measurements made using 124I and show that, in comparison with 18F, resolution degrades by 1.2 mm radially and tangentially throughout the field-of-view (prediction: 1.2 mm), count-rate performance reduces considerably and in close accordance with calculations, sensitivity decreases to 23.4% of that with 18F (prediction: 22.9%) and measured scatter fraction increases from 10.0% to 14.5% (prediction: 14.7%). Model predictions are expected to be equally accurate for other radionuclides and may be extended to similar scanners. Although performance is worse with 124I than 18F, imaging is not precluded in 2D mode. The viability of 124I imaging and performance in a clinical context compared with 18F is illustrated with images of a patient with recurrent thyroid cancer acquired using both [124I]-sodium iodide and [18F]-2-fluoro-2-deoxyglucose.

Critical processes and parameters in the development of accident tolerant fuels drop-in capsule irradiation tests

DOE PAGES

Barrett, K. E.; Ellis, K. D.; Glass, C. R.; ...

2015-12-01

The goal of the Accident Tolerant Fuel (ATF) program is to develop the next generation of Light Water Reactor (LWR) fuels with improved performance, reliability, and safety characteristics during normal operations and accident conditions and with reduced waste generation. An irradiation test series has been defined to assess the performance of proposed ATF concepts under normal LWR operating conditions. The Phase I ATF irradiation test series is planned to be performed as a series of drop-in capsule tests to be irradiated in the Advanced Test Reactor (ATR) operated by the Idaho National Laboratory (INL). Design, analysis, and fabrication processes formore » ATR drop-in capsule experiment preparation are presented in this paper to demonstrate the importance of special design considerations, parameter sensitivity analysis, and precise fabrication and inspection techniques for figure innovative materials used in ATF experiment assemblies. A Taylor Series Method sensitivity analysis approach was used to identify the most critical variables in cladding and rodlet stress, temperature, and pressure calculations for design analyses. The results showed that internal rodlet pressure calculations are most sensitive to the fission gas release rate uncertainty while temperature calculations are most sensitive to cladding I.D. and O.D. dimensional uncertainty. The analysis showed that stress calculations are most sensitive to rodlet internal pressure uncertainties, however the results also indicated that the inside radius, outside radius, and internal pressure were all magnified as they propagate through the stress equation. This study demonstrates the importance for ATF concept development teams to provide the fabricators as much information as possible about the material properties and behavior observed in prototype testing, mock-up fabrication and assembly, and chemical and mechanical testing of the materials that may have been performed in the concept development phase. Special handling, machining, welding, and inspection of materials, if known, should also be communicated to the experiment fabrication and inspection team.« less

Analysis of selected critical experiments using ENDF/B-IV and ENDF/B-V data

NASA Astrophysics Data System (ADS)

Singh, U. N.; Rec, J. R.; Jonsson, A.

1981-10-01

Selected critical experiments - TRX 1 & 2 (U metal; BNL 1, 2, 3 (ThO2/U-233); and B & W TUPE 15B (ThO2/U-235) - were analyzed using ENDF/B-V data, and the results were compared to the measured parameters and to values obtained using ENDF/B-IV. Calculations were performed with DIT, an integral transport assembly design code. A heterogeneous cell calculation in 85 energy groups was performed for each configuration. Leakage was accounted for through B-1 calculation using the measured bucklings. Overall, ENDF/B-V data have been found to improve the agreement with experimental results with the exception of the TUPE 15B core. However, the changes in the capture cross sections of U-238 (epithermal) and Th-232 do not fully resolve the long-standing differences with the measurements.

Deformed shell model study of event rates for WIMP-73Ge scattering

NASA Astrophysics Data System (ADS)

Sahu, R.; Kota, V. K. B.

2017-12-01

The event detection rates for the Weakly Interacting Massive Particles (WIMP) (a dark matter candidate) are calculated with 73Ge as the detector. The calculations are performed within the deformed shell model (DSM) based on Hartree-Fock states. First, the energy levels and magnetic moment for the ground state and two low-lying positive parity states for this nucleus are calculated and compared with experiment. The agreement is quite satisfactory. Then the nuclear wave functions are used to investigate the elastic and inelastic scattering of WIMP from 73Ge; inelastic scattering, especially for the 9/2+ → 5/2+ transition, is studied for the first time. The nuclear structure factors which are independent of supersymmetric model are also calculated as a function of WIMP mass. The event rates are calculated for a given set of nucleonic current parameters. The calculation shows that 73Ge is a good detector for detecting dark matter.

Impact of Americium-241 (n,γ) Branching Ratio on SFR Core Reactivity and Spent Fuel Characteristics

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

Hiruta, Hikaru; Youinou, Gilles J.; Dixon, Brent W.

An accurate prediction of core physics and fuel cycle parameters largely depends on the order of details and accuracy in nuclear data taken into account for actual calculations. 241Am is a major gateway nuclide for most of minor actinides and thus important nuclide for core physics and fuel-cycle calculations. The 241Am(n,?) branching ratio (BR) is in fact the energy dependent (see Fig. 1), therefore, it is necessary to taken into account the spectrum effect on the calculation of the average BR for the full-core depletion calculations. Moreover, the accuracy of the BR used in the depletion calculations could significantly influencemore » the core physics performance and post irradiated fuel compositions. The BR of 241Am(n,?) in ENDF/B-VII.0 library is relatively small and flat in thermal energy range, gradually increases within the intermediate energy range, and even becomes larger at the fast energy range. This indicates that the properly collapsed BR for fast reactors could be significantly different from that of thermal reactors. The evaluated BRs are also differ from one evaluation to another. As seen in Table I, average BRs for several evaluated libraries calculated by means of a fast spectrum are similar but have some differences. Most of currently available depletion codes use a pre-determined single value BR for each library. However, ideally it should be determined on-the-fly basis like that of one-group cross sections. These issues provide a strong incentive to investigate the effect of different 241Am(n,?) BRs on core and spent fuel parameters. This paper investigates the impact of the 241Am(n,?) BR on the results of SFR full-core based fuel-cycle calculations. The analysis is performed by gradually increasing the value of BR from 0.15 to 0.25 and studying its impact on the core reactivity and characteristics of SFR spent fuels over extended storage times (~10,000 years).« less

Influence of different dose calculation algorithms on the estimate of NTCP for lung complications

PubMed Central

Bäck, Anna

2013-01-01

Due to limitations and uncertainties in dose calculation algorithms, different algorithms can predict different dose distributions and dose‐volume histograms for the same treatment. This can be a problem when estimating the normal tissue complication probability (NTCP) for patient‐specific dose distributions. Published NTCP model parameters are often derived for a different dose calculation algorithm than the one used to calculate the actual dose distribution. The use of algorithm‐specific NTCP model parameters can prevent errors caused by differences in dose calculation algorithms. The objective of this work was to determine how to change the NTCP model parameters for lung complications derived for a simple correction‐based pencil beam dose calculation algorithm, in order to make them valid for three other common dose calculation algorithms. NTCP was calculated with the relative seriality (RS) and Lyman‐Kutcher‐Burman (LKB) models. The four dose calculation algorithms used were the pencil beam (PB) and collapsed cone (CC) algorithms employed by Oncentra, and the pencil beam convolution (PBC) and anisotropic analytical algorithm (AAA) employed by Eclipse. Original model parameters for lung complications were taken from four published studies on different grades of pneumonitis, and new algorithm‐specific NTCP model parameters were determined. The difference between original and new model parameters was presented in relation to the reported model parameter uncertainties. Three different types of treatments were considered in the study: tangential and locoregional breast cancer treatment and lung cancer treatment. Changing the algorithm without the derivation of new model parameters caused changes in the NTCP value of up to 10 percentage points for the cases studied. Furthermore, the error introduced could be of the same magnitude as the confidence intervals of the calculated NTCP values. The new NTCP model parameters were tabulated as the algorithm was varied from PB to PBC, AAA, or CC. Moving from the PB to the PBC algorithm did not require new model parameters; however, moving from PB to AAA or CC did require a change in the NTCP model parameters, with CC requiring the largest change. It was shown that the new model parameters for a given algorithm are different for the different treatment types. PACS numbers: 87.53.‐j, 87.53.Kn, 87.55.‐x, 87.55.dh, 87.55.kd PMID:24036865

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

Icing Analysis of a Swept NACA 0012 Wing Using LEWICE3D Version 3.48

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.

2014-01-01

Icing calculations were performed for a NACA 0012 swept wing tip using LEWICE3D Version 3.48 coupled with the ANSYS CFX flow solver. The calculated ice shapes were compared to experimental data generated in the NASA Glenn Icing Research Tunnel (IRT). The IRT tests were designed to test the performance of the LEWICE3D ice void density model which was developed to improve the prediction of swept wing ice shapes. Icing tests were performed for a range of temperatures at two different droplet inertia parameters and two different sweep angles. The predicted mass agreed well with the experiment with an average difference of 12%. The LEWICE3D ice void density model under-predicted void density by an average of 30% for the large inertia parameter cases and by 63% for the small inertia parameter cases. This under-prediction in void density resulted in an over-prediction of ice area by an average of 115%. The LEWICE3D ice void density model produced a larger average area difference with experiment than the standard LEWICE density model, which doesn't account for the voids in the swept wing ice shape, (115% and 75% respectively) but it produced ice shapes which were deemed more appropriate because they were conservative (larger than experiment). Major contributors to the overly conservative ice shape predictions were deficiencies in the leading edge heat transfer and the sensitivity of the void ice density model to the particle inertia parameter. The scallop features present on the ice shapes were thought to generate interstitial flow and horse shoe vortices which enhance the leading edge heat transfer. A set of changes to improve the leading edge heat transfer and the void density model were tested. The changes improved the ice shape predictions considerably. More work needs to be done to evaluate the performance of these modifications for a wider range of geometries and icing conditions.

Icing Analysis of a Swept NACA 0012 Wing Using LEWICE3D Version 3.48

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.

2014-01-01

Icing calculations were performed for a NACA 0012 swept wing tip using LEWICE3D Version 3.48 coupled with the ANSYS CFX flow solver. The calculated ice shapes were compared to experimental data generated in the NASA Glenn Icing Research Tunnel (IRT). The IRT tests were designed to test the performance of the LEWICE3D ice void density model which was developed to improve the prediction of swept wing ice shapes. Icing tests were performed for a range of temperatures at two different droplet inertia parameters and two different sweep angles. The predicted mass agreed well with the experiment with an average difference of 12%. The LEWICE3D ice void density model under-predicted void density by an average of 30% for the large inertia parameter cases and by 63% for the small inertia parameter cases. This under-prediction in void density resulted in an over-prediction of ice area by an average of 115%. The LEWICE3D ice void density model produced a larger average area difference with experiment than the standard LEWICE density model, which doesn't account for the voids in the swept wing ice shape, (115% and 75% respectively) but it produced ice shapes which were deemed more appropriate because they were conservative (larger than experiment). Major contributors to the overly conservative ice shape predictions were deficiencies in the leading edge heat transfer and the sensitivity of the void ice density model to the particle inertia parameter. The scallop features present on the ice shapes were thought to generate interstitial flow and horse shoe vortices which enhance the leading edge heat transfer. A set of changes to improve the leading edge heat transfer and the void density model were tested. The changes improved the ice shape predictions considerably. More work needs to be done to evaluate the performance of these modifications for a wider range of geometries and icing conditions

Sensitivity Analysis of Flutter Response of a Wing Incorporating Finite-Span Corrections

NASA Technical Reports Server (NTRS)

Issac, Jason Cherian; Kapania, Rakesh K.; Barthelemy, Jean-Francois M.

1994-01-01

Flutter analysis of a wing is performed in compressible flow using state-space representation of the unsteady aerodynamic behavior. Three different expressions are used to incorporate corrections due to the finite-span effects of the wing in estimating the lift-curve slope. The structural formulation is based on a Rayleigh-Pitz technique with Chebyshev polynomials used for the wing deflections. The aeroelastic equations are solved as an eigen-value problem to determine the flutter speed of the wing. The flutter speeds are found to be higher in these cases, when compared to that obtained without accounting for the finite-span effects. The derivatives of the flutter speed with respect to the shape parameters, namely: aspect ratio, area, taper ratio and sweep angle, are calculated analytically. The shape sensitivity derivatives give a linear approximation to the flutter speed curves over a range of values of the shape parameter which is perturbed. Flutter and sensitivity calculations are performed on a wing using a lifting-surface unsteady aerodynamic theory using modules from a system of programs called FAST.

Experimental Study of Heat Transfer Performance of Polysilicon Slurry Drying Process

NASA Astrophysics Data System (ADS)

Wang, Xiaojing; Ma, Dongyun; Liu, Yaqian; Wang, Zhimin; Yan, Yangyang; Li, Yuankui

2016-12-01

In recent years, the growth of the solar energy photovoltaic industry has greatly promoted the development of polysilicon. However, there has been little research into the slurry by-products of polysilicon production. In this paper the thermal performance of polysilicon slurry was studied in an industrial drying process with a twin-screw horizontal intermittent dryer. By dividing the drying process into several subunits, the parameters of each unit could be regarded as constant in that period. The time-dependent changes in parameters including temperature, specific heat and evaporation enthalpy were plotted. An equation for the change in the heat transfer coefficient over time was calculated based on heat transfer equations. The concept of a distribution coefficient was introduced to reflect the influence of stirring on the heat transfer area. The distribution coefficient ranged from 1.2 to 1.7 and was obtained with the fluid simulation software FLUENT, which simplified the calculation of heat transfer area during the drying process. These experimental data can be used to guide the study of polysilicon slurry drying and optimize the design of dryers for industrial processes.

Accounting of fundamental components of the rotation parameters of the Earth in the formation of a high-accuracy orbit of navigation satellites

NASA Astrophysics Data System (ADS)

Markov, Yu. G.; Mikhailov, M. V.; Pochukaev, V. N.

2012-07-01

An analysis of perturbing factors influencing the motion of a navigation satellite (NS) is carried out, and the degree of influence of each factor on the GLONASS orbit is estimated. It is found that fundamental components of the Earth's rotation parameters (ERP) are one substantial factor commensurable with maximum perturbations. Algorithms for the calculation of orbital perturbations caused by these parameters are given; these algorithms can be implemented in a consumer's equipment. The daily prediction of NS coordinates is performed on the basis of real GLONASS satellite ephemerides transmitted to a consumer, using the developed prediction algorithms taking the ERP into account. The obtained accuracy of the daily prediction of GLONASS ephemerides exceeds by tens of times the accuracy of the daily prediction performed using algorithms recommended in interface control documents.

rPM6 parameters for phosphorous and sulphur-containing open-shell molecules

NASA Astrophysics Data System (ADS)

Saito, Toru; Takano, Yu

2018-03-01

In this article, we have introduced a reparameterisation of PM6 (rPM6) for phosphorus and sulphur to achieve a better description of open-shell species containing the two elements. Two sets of the parameters have been optimised separately using our training sets. The performance of the spin-unrestricted rPM6 (UrPM6) method with the optimised parameters is evaluated against 14 radical species, which contain either phosphorus or sulphur atom, comparing with the original UPM6 and the spin-unrestricted density functional theory (UDFT) methods. The standard UPM6 calculations fail to describe the adiabatic singlet-triplet energy gaps correctly, and may cause significant structural mismatches with UDFT-optimised geometries. Leaving aside three difficult cases, tests on 11 open-shell molecules strongly indicate the superior performance of UrPM6, which provides much better agreement with the results of UDFT methods for geometric and electronic properties.

Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations

PubMed Central

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Abstract Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure–property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure–property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure–property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials. PMID:28458737

Comparison of Dorris-Gray and Schultz methods for the calculation of surface dispersive free energy by inverse gas chromatography.

PubMed

Shi, Baoli; Wang, Yue; Jia, Lina

2011-02-11

Inverse gas chromatography (IGC) is an important technique for the characterization of surface properties of solid materials. A standard method of surface characterization is that the surface dispersive free energy of the solid stationary phase is firstly determined by using a series of linear alkane liquids as molecular probes, and then the acid-base parameters are calculated from the dispersive parameters. However, for the calculation of surface dispersive free energy, generally, two different methods are used, which are Dorris-Gray method and Schultz method. In this paper, the results calculated from Dorris-Gray method and Schultz method are compared through calculating their ratio with their basic equations and parameters. It can be concluded that the dispersive parameters calculated with Dorris-Gray method will always be larger than the data calculated with Schultz method. When the measuring temperature increases, the ratio increases large. Compared with the parameters in solvents handbook, it seems that the traditional surface free energy parameters of n-alkanes listed in the papers using Schultz method are not enough accurate, which can be proved with a published IGC experimental result. © 2010 Elsevier B.V. All rights reserved.

Thermal transport properties of bulk and monolayer MoS2: an ab-initio approach

NASA Astrophysics Data System (ADS)

Bano, Amreen; Khare, Preeti; Gaur, N. K.

2017-05-01

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials accurately. The quasi harmonic thermal properties of bulk and monolayer of MoS2 has been computed with ab initio periodic simulations based of density functional theory (DFT). The temperature dependence of bulk modulus, specific heat, thermal expansion and gruneisen parameter have been calculated in our work within the temperature range of 0K to 900K with projected augmented wave (PAW) method using generalized gradient approximation (GGA). Our results show that the optimized lattice parameters are in good agreement with the earlier reported works and also for thermoelastic parameter, i.e. isothermal bulk modulus (B) at 0K indicates that monolayer MoS2 (48.5 GPa)is more compressible than the bulk structure (159.23 GPa). The thermal expansion of monolayer structure is slightly less than the bulk. Similarly, other parameters like heat capacity and gruneisen parameter shows different nature which is due to the confinement of 3 dimensional structure to 2 dimension (2D) for improving its transport characteristics.

Calculations of the conditions for bunch leakage in the Los Alamos proton storage ring

NASA Astrophysics Data System (ADS)

Neuffer, D.; Ohmori, C.

1994-04-01

Observations are consistent with the possibility of an "ep" instability in the Los Alamos Proton Storage Ring (PSR) with both bunched and unbunched beam. The instability requires electrons to be trapped within the beam, and calculations have shown that such trapping requires leakage of beam into the interbunch gap. Observationally, leakage of beam into the gap appears necessary for the onset of the instability. In this paper we present results of studies of the longitudinal beam dynamics at PSR parameters. The studies indicate that the combined effects of the rf buncher, longitudinal space charge, and injection mismatch are sufficient to cause the observed bunch leakage. Simulation results are presented and compared with PSR observations. Variations of PSR performance parameters are considered, and methods of improving bunch confinement are suggested and studied.

Analytical calculation on the determination of steep side wall angles from far field measurements

NASA Astrophysics Data System (ADS)

Cisotto, Luca; Pereira, Silvania F.; Urbach, H. Paul

2018-06-01

In the semiconductor industry, the performance and capabilities of the lithographic process are evaluated by measuring specific structures. These structures are often gratings of which the shape is described by a few parameters such as period, middle critical dimension, height, and side wall angle (SWA). Upon direct measurement or retrieval of these parameters, the determination of the SWA suffers from considerable inaccuracies. Although the scattering effects that steep SWAs have on the illumination can be obtained with rigorous numerical simulations, analytical models constitute a very useful tool to get insights into the problem we are treating. In this paper, we develop an approach based on analytical calculations to describe the scattering of a cliff and a ridge with steep SWAs. We also propose a detection system to determine the SWAs of the structures.

Comparative study of DFT+U functionals for non-collinear magnetism

NASA Astrophysics Data System (ADS)

Ryee, Siheon; Han, Myung Joon

2018-07-01

We performed comparative analysis for DFT+U functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO4 and Sr2IrO4 as examples, we investigated the results out of two formalisms based on charge-only density and spin density functional plus U calculations. Our results show that the ground state spin order in terms of tilting angle is strongly dependent on Hund J. In particular, the opposite behavior of canting angles as a function of J is found for LiNiPO4. The dependence on the other physical parameters such as Hubbard U and Slater parameterization is investigated. We also discuss the formal aspects of these functional dependences as well as parameter dependences. The current study provides useful information and important intuition for the first-principles calculation of non-collinear magnetic materials.

Feasibility study of a procedure to detect and warn of low level wind shear

NASA Technical Reports Server (NTRS)

Turkel, B. S.; Kessel, P. A.; Frost, W.

1981-01-01

A Doppler radar system which provides an aircraft with advanced warning of longitudinal wind shear is described. This system uses a Doppler radar beamed along the glide slope linked with an on line microprocessor containing a two dimensional, three degree of freedom model of the motion of an aircraft including pilot/autopilot control. The Doppler measured longitudinal glide slope winds are entered into the aircraft motion model, and a simulated controlled aircraft trajectory is calculated. Several flight path deterioration parameters are calculated from the computed aircraft trajectory information. The aircraft trajectory program, pilot control models, and the flight path deterioration parameters are discussed. The performance of the computer model and a test pilot in a flight simulator through longitudinal and vertical wind fields characteristic of a thunderstorm wind field are compared.

Structural, electronic and magnetic properties of metal thiophosphate InPS4

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Nayak, Vikas; Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2017-05-01

The non-centrosymmetric crystal, InPS4, has been investigated by means of density functional theory (DFT). In this paper we have calculated the structural parameters, electronic band structures, density of states plot and magnetic properties using full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation has been solved employing the generalised gradient approximation due to Perdew-Burke-Ernzerhof. The calculations are performed both without spin as well as spin polarized. The results show that InPS4 is an indirect band gap semiconductor with (N-Г) energy gap of 2.32eV (without spin) and 1.86eV in spin up and down channels.The obtained lattice parameters and energy gap agree well with the experimental results. Our reported magnetic moment results show that the property of InPS4is nonmagnetic.

Calculation of the Pitot tube correction factor for Newtonian and non-Newtonian fluids.

PubMed

Etemad, S Gh; Thibault, J; Hashemabadi, S H

2003-10-01

This paper presents the numerical investigation performed to calculate the correction factor for Pitot tubes. The purely viscous non-Newtonian fluids with the power-law model constitutive equation were considered. It was shown that the power-law index, the Reynolds number, and the distance between the impact and static tubes have a major influence on the Pitot tube correction factor. The problem was solved for a wide range of these parameters. It was shown that employing Bernoulli's equation could lead to large errors, which depend on the magnitude of the kinetic energy and energy friction loss terms. A neural network model was used to correlate the correction factor of a Pitot tube as a function of these three parameters. This correlation is valid for most Newtonian, pseudoplastic, and dilatant fluids at low Reynolds number.

Elastic, inelastic, and 1-nucleon transfer channels in the 7Li+120Sn system

NASA Astrophysics Data System (ADS)

Kundu, A.; Santra, S.; Pal, A.; Chattopadhyay, D.; Tripathi, R.; Roy, B. J.; Nag, T. N.; Nayak, B. K.; Saxena, A.; Kailas, S.

2017-03-01

Background: Simultaneous description of major outgoing channels for a nuclear reaction by coupled-channels calculations using the same set of potential and coupling parameters is one of the difficult tasks to accomplish in nuclear reaction studies. Purpose: To measure the elastic, inelastic, and transfer cross sections for as many channels as possible in 7Li+120Sn system at different beam energies and simultaneously describe them by a single set of model calculations using fresco. Methods: Projectile-like fragments were detected using six sets of Si-detector telescopes to measure the cross sections for elastic, inelastic, and 1-nucleon transfer channels at two beam energies of 28 and 30 MeV. Optical model analysis of elastic data and coupled-reaction-channels (CRC) calculations that include around 30 reaction channels coupled directly to the entrance channel, with respective structural parameters, were performed to understand the measured cross sections. Results: Structure information available in the literature for some of the identified states did not reproduce the present data. Cross sections obtained from CRC calculations using a modified but single set of potential and coupling parameters were able to describe simultaneously the measured data for all the channels at both the measured energies as well as the existing data for elastic and inelastic cross sections at 44 MeV. Conclusions: Non-reproduction of some of the cross sections using the structure information available in the literature which are extracted from reactions involving different projectiles indicates that such measurements are probe dependent. New structural parameters were assigned for such states as well as for several new transfer states whose spectroscopic factors were not known.

Multipinhole SPECT helical scan parameters and imaging volume

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

Yao, Rutao, E-mail: rutaoyao@buffalo.edu; Deng, Xiao; Wei, Qingyang

Purpose: The authors developed SPECT imaging capability on an animal PET scanner using a multiple-pinhole collimator and step-and-shoot helical data acquisition protocols. The objective of this work was to determine the preferred helical scan parameters, i.e., the angular and axial step sizes, and the imaging volume, that provide optimal imaging performance. Methods: The authors studied nine helical scan protocols formed by permuting three rotational and three axial step sizes. These step sizes were chosen around the reference values analytically calculated from the estimated spatial resolution of the SPECT system and the Nyquist sampling theorem. The nine helical protocols were evaluatedmore » by two figures-of-merit: the sampling completeness percentage (SCP) and the root-mean-square (RMS) resolution. SCP was an analytically calculated numerical index based on projection sampling. RMS resolution was derived from the reconstructed images of a sphere-grid phantom. Results: The RMS resolution results show that (1) the start and end pinhole planes of the helical scheme determine the axial extent of the effective field of view (EFOV), and (2) the diameter of the transverse EFOV is adequately calculated from the geometry of the pinhole opening, since the peripheral region beyond EFOV would introduce projection multiplexing and consequent effects. The RMS resolution results of the nine helical scan schemes show optimal resolution is achieved when the axial step size is the half, and the angular step size is about twice the corresponding values derived from the Nyquist theorem. The SCP results agree in general with that of RMS resolution but are less critical in assessing the effects of helical parameters and EFOV. Conclusions: The authors quantitatively validated the effective FOV of multiple pinhole helical scan protocols and proposed a simple method to calculate optimal helical scan parameters.« less

Oscillating flow loss test results in Stirling engine heat exchangers

NASA Technical Reports Server (NTRS)

Koester, G.; Howell, S.; Wood, G.; Miller, E.; Gedeon, D.

1990-01-01

The results are presented for a test program designed to generate a database of oscillating flow loss information that is applicable to Stirling engine heat exchangers. The tests were performed on heater/cooler tubes of various lengths and entrance/exit configurations, on stacked and sintered screen regenerators of various wire diameters and on Brunswick and Metex random fiber regenerators. The test results were performed over a range of oscillating flow parameters consistent with Stirling engine heat exchanger experience. The tests were performed on the Sunpower oscillating flow loss rig which is based on a variable stroke and variable frequency linear drive motor. In general, the results are presented by comparing the measured oscillating flow losses to the calculated flow losses. The calculated losses are based on the cycle integration of steady flow friction factors and entrance/exit loss coefficients.

Computer Drawing Method for Operating Characteristic Curve of PV Power Plant Array Unit

NASA Astrophysics Data System (ADS)

Tan, Jianbin

2018-02-01

According to the engineering design of large-scale grid-connected photovoltaic power stations and the research and development of many simulation and analysis systems, it is necessary to draw a good computer graphics of the operating characteristic curves of photovoltaic array elements and to propose a good segmentation non-linear interpolation algorithm. In the calculation method, Component performance parameters as the main design basis, the computer can get 5 PV module performances. At the same time, combined with the PV array series and parallel connection, the computer drawing of the performance curve of the PV array unit can be realized. At the same time, the specific data onto the module of PV development software can be calculated, and the good operation of PV array unit can be improved on practical application.

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.

PubMed

Chodkiewicz, Michał L; Migacz, Szymon; Rudnicki, Witold; Makal, Anna; Kalinowski, Jarosław A; Moriarty, Nigel W; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Adams, Paul D; Dominiak, Paulina Maria

2018-02-01

It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiSCaMB , 'densities in structural chemistry and molecular biology', has been developed. It addresses the challenge of providing for high performance on modern computing architectures. With parallelization options for both multi-core processors and graphics processing units (using CUDA), the library features calculation of X-ray scattering factors and their derivatives with respect to structural parameters, gives access to intermediate steps of the scattering factor calculations (thus allowing for experimentation with modifications of the underlying electron density model), and provides tools for basic structural crystallographic operations. Permissively (MIT) licensed, DiSCaMB is an open-source C++ library that can be embedded in both academic and commercial tools for X-ray structure refinement.

Superposition model analysis of the magnetocrystalline anisotropy of Ba-ferrite

NASA Astrophysics Data System (ADS)

Novák, Pavel

1994-06-01

Theoretical analysis of the first magnetocrystalline anisotropy constantK 1 of BaFe12O19 is performed. Two contributions toK 1 are considered — single ion anisotropy and dipolar anisotropy. ParameterD which determines the magnitude of the single ion contribution is calculated on the basis of the superposition model. It is argued that the disagreement between calculated and observed values ofK 1 is most likely connected with the contribution of Fe3+ ions on bipyramidal sites, for which the value ofD is uncertain.

Performance of U3Si2 Fuel in a Reactivity Insertion Accident

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

Cheng, Lap Y.; Cuadra, Arantxa; Todosow, Michael

In this study we examined the performance of the U3Si2 fuel cladded with Zircaloy (Zr) in a reactivity insertion accident (RIA) in a PWR core. The power excursion as a result of a $1 reactivity insertion was calculated by a TRACE PWR plant model using point-kinetics, for alternative cores with UO2 and U3Si2 fuel assemblies. The point-kinetics parameters (feedback coefficients, prompt-neutron lifetime and group constants for six delayed-neutron groups) were obtained from beginning-of-cycle equilibrium full core calculations with PARCS. In the PARCS core calculations, the few-group parameters were developed utilizing the TRITON/NEWT tools in the SCALE package. In order tomore » assess the fuel response in finer detail (e.g. the maximum fuel temperature) the power shape and thermal boundary conditions from the TRACE/PARCS calculations were used to drive a BISON model of a fuel pin with U3Si2 and UO2 respectively. For a $1 reactivity transient both TRACE and BISON predicted a higher maximum fuel temperature for the UO2 fuel than the U3Si2 fuel. Furthermore, BISON is noted to calculate a narrower gap and a higher gap heat transfer coefficient than TRACE. This resulted in BISON predicting consistently lower fuel temperatures than TRACE. This study also provides a systematic comparison between TRACE and BISON using consistent transient boundary conditions. The TRACE analysis of the RIA only reflects the core-wide response in power. A refinement to the analysis would be to predict the local peaking in a three-dimensional core as a result of control rod ejection.« less

Predictions of thermomagnetic properties of Laves phase compounds: TbAl2, GdAl2 and SmAl2 performed with ATOMIC MATTERS MFA computation system

NASA Astrophysics Data System (ADS)

Michalski, Rafał; Zygadło, Jakub

2018-04-01

Recent calculations of properties of TbAl2 GdAl2 and SmAl2 single crystals, performed with our new computation system called ATOMIC MATTERS MFA are presented. We applied localized electron approach to describe the thermal evolution of Fine Electronic Structure of Tb3+, Gd3+ and Sm3+ ions over a wide temperature range and estimate Magnetocaloric Effect (MCE). Thermomagnetic properties of TbAl2, GdAl2 and SmAl2 were calculated based on the fine electronic structure of the 4f8, 4f7 and 4f5 electronic configuration of the Tb3+ and Gd3+ and Sm3+ ions, respectively. Our calculations yielded: magnetic moment value and direction; single-crystalline magnetization curves in zero field and in external magnetic field applied in various directions m(T,Bext); the 4f-electronic components of specific heat c4f(T,Bext); and temperature dependence of the magnetic entropy and isothermal entropy change with external magnetic field - ΔS(T,Bext). The cubic universal CEF parameters values used for all CEF calculations was taken from literature and recalculated for universal cubic parameters set for the RAl2 series: A4 = +7.164 Ka04 and A6 = -1.038 Ka06. Magnetic properties were found to be anisotropic due to cubic Laves phase C15 crystal structure symmetry. These studies reveal the importance of multipolar charge interactions when describing thermomagnetic properties of real 4f electronic systems and the effectiveness of an applied self-consistent molecular field in calculations for magnetic phase transition simulation.

"Horseshoe" Structures in the Debris Disks of Planet-Hosting Binary Stars

NASA Astrophysics Data System (ADS)

Demidova, T. V.

2018-03-01

The formation of a planetary system from the protoplanetary disk leads to destruction of the latter; however, a debris disk can remain in the form of asteroids and cometary material. The motion of planets can cause the formation of coorbital structures from the debris disk matter. Previous calculations have shown that such a ring-like structure is more stable if there is a binary star in the center of the system, as opposed to a single star. To analyze the properties of the coorbital structure, we have calculated a grid of models of binary star systems with a circumbinary planet moving in a planetesimal disk. The calculations are performed considering circular orbits of the stars and the planet; the mass and position of the planet, as well as the mass ratio of the stars, are varied. The analysis of the models shows that the width of the coorbital ring and its stability significantly depend on the initial parameters of the problem. Additionally, the empirical dependences of the width of the coorbital structure on the parameters of the system have been obtained, and the parameters of the models with the most stable coorbital structures have been determined. The results of the present study can be used for the search of planets around binary stars with debris disks.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Balakit, Asim A.; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A.

2014-10-01

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, 1H and 13C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using 25Mg and 43Ca solid-state NMR: a DFT study.

PubMed

Gervais, Christel; Jones, Cameron; Bonhomme, Christian; Laurencin, Danielle

2017-03-01

With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like 25 Mg and 43 Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the 25 Mg and 43 Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.

Numerical calculation of the parameters of the efflux from a helium dewar used for cooling of heat shields in a satellite

NASA Technical Reports Server (NTRS)

Brendley, K.; Chato, J. C.

1982-01-01

The parameters of the efflux from a helium dewar in space were numerically calculated. The flow was modeled as a one dimensional compressible ideal gas with variable properties. The primary boundary conditions are flow with friction and flow with heat transfer and friction. Two PASCAL programs were developed to calculate the efflux parameters: EFFLUZD and EFFLUXM. EFFLUXD calculates the minimum mass flow for the given shield temperatures and shield heat inputs. It then calculates the pipe lengths, diameter, and fluid parameters which satisfy all boundary conditions. Since the diameter returned by EFFLUXD is only rarely of nominal size, EFFLUXM calculates the mass flow and shield heat exchange for given pipe lengths, diameter, and shield temperatures.

Quantification of Macrocirculation and Microcirculation in Brain Using Ultrasound Perfusion Imaging.

PubMed

Vinke, Eline J; Eyding, Jens; de Korte, Chris; Slump, Cornelis H; van der Hoeven, Johannes G; Hoedemaekers, Cornelia W E

2018-01-01

The aim of this study was to investigate the feasibility of simultaneous visualization of the cerebral macrocirculation and microcirculation, using ultrasound perfusion imaging (UPI). In addition, we studied the sensitivity of this technique for detecting changes in cerebral blood flow (CBF). We performed an observational study in ten healthy volunteers. Ultrasound contrast was used for UPI measurements during normoventilation and hyperventilation. For the data analysis of the UPI measurements, an in-house algorithm was used to visualize the DICOM files, calculate parameter images and select regions of interest (ROIs). Next, time intensity curves (TIC) were extracted and perfusion parameters calculated. Both volume- and velocity-related perfusion parameters were significantly different between the macrocirculation and the parenchymal areas. Hyperventilation-induced decreases in CBF were detectable by UPI in both the macrocirculation and microcirculation, most consistently by the volume-related parameters. The method was safe, with no adverse effects in our population. Bedside quantification of CBF seems feasible and the technique has a favourable safety profile. Adjustment of current method is required to improve its diagnostic accuracy. Validation studies using a 'gold standard' are needed to determine the added value of UPI in neurocritical care monitoring.

A support vector regression-firefly algorithm-based model for limiting velocity prediction in sewer pipes.

PubMed

Ebtehaj, Isa; Bonakdari, Hossein

2016-01-01

Sediment transport without deposition is an essential consideration in the optimum design of sewer pipes. In this study, a novel method based on a combination of support vector regression (SVR) and the firefly algorithm (FFA) is proposed to predict the minimum velocity required to avoid sediment settling in pipe channels, which is expressed as the densimetric Froude number (Fr). The efficiency of support vector machine (SVM) models depends on the suitable selection of SVM parameters. In this particular study, FFA is used by determining these SVM parameters. The actual effective parameters on Fr calculation are generally identified by employing dimensional analysis. The different dimensionless variables along with the models are introduced. The best performance is attributed to the model that employs the sediment volumetric concentration (C(V)), ratio of relative median diameter of particles to hydraulic radius (d/R), dimensionless particle number (D(gr)) and overall sediment friction factor (λ(s)) parameters to estimate Fr. The performance of the SVR-FFA model is compared with genetic programming, artificial neural network and existing regression-based equations. The results indicate the superior performance of SVR-FFA (mean absolute percentage error = 2.123%; root mean square error =0.116) compared with other methods.

Analysis of JSI TRIGA MARK II reactor physical parameters calculated with TRIPOLI and MCNP.

PubMed

Henry, R; Tiselj, I; Snoj, L

2015-03-01

New computational model of the JSI TRIGA Mark II research reactor was built for TRIPOLI computer code and compared with existing MCNP code model. The same modelling assumptions were used in order to check the differences of the mathematical models of both Monte Carlo codes. Differences between the TRIPOLI and MCNP predictions of keff were up to 100pcm. Further validation was performed with analyses of the normalized reaction rates and computations of kinetic parameters for various core configurations. Copyright © 2014 Elsevier Ltd. All rights reserved.

Simulation of the usage of Gaussian mixture models for the purpose of modelling virtual mass spectrometry data.

PubMed

Plechawska, Małgorzata; Polańska, Joanna

2009-01-01

This article presents the method of the processing of mass spectrometry data. Mass spectra are modelled with Gaussian Mixture Models. Every peak of the spectrum is represented by a single Gaussian. Its parameters describe the location, height and width of the corresponding peak of the spectrum. An authorial version of the Expectation Maximisation Algorithm was used to perform all calculations. Errors were estimated with a virtual mass spectrometer. The discussed tool was originally designed to generate a set of spectra within defined parameters.

Basic requirements for a 1000-MW(electric) class tokamak fusion-fission hybrid reactor and its blanket concept

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

Hatayama, Ariyoshi; Ogasawara, Masatada; Yamauchi, Michinori

1994-08-01

Plasma size and other basic performance parameters for 1000-MW(electric) power production are calculated with the blanket energy multiplication factor, the M value, as a parameter. The calculational model is base don the International Thermonuclear Experimental Reactor (ITER) physics design guidelines and includes overall plant power flow. Plasma size decreases as the M value increases. However, the improvement in the plasma compactness and other basic performance parameters, such as the total plant power efficiency, becomes saturated above the M = 5 to 7 range. THus, a value in the M = 5 to 7 range is a reasonable choice for 1000-MW(electric)more » hybrids. Typical plasma parameters for 1000-MW(electric) hybrids with a value of M = 7 are a major radius of R = 5.2 m, minor radius of a = 1.7 m, plasma current of I{sub p} = 15 MA, and toroidal field on the axis of B{sub o} = 5 T. The concept of a thermal fission blanket that uses light water as a coolant is selected as an attractive candidate for electricity-producing hybrids. An optimization study is carried out for this blanket concept. The result shows that a compact, simple structure with a uniform fuel composition for the fissile region is sufficient to obtain optimal conditions for suppressing the thermal power increase caused by fuel burnup. The maximum increase in the thermal power is +3.2%. The M value estimated from the neutronics calculations is {approximately}7.0, which is confirmed to be compatible with the plasma requirement. These studies show that it is possible to use a tokamak fusion core with design requirements similar to those of ITER for a 1000-MW(electric) power reactor that uses existing thermal reactor technology for the blanket. 30 refs., 22 figs., 4 tabs.« less

Masticatory performance and oral health-related quality of life before and after complete denture treatment.

PubMed

Yamamoto, Saori; Shiga, Hiroshi

2018-03-13

To clarify the relationship between masticatory performance and oral health-related quality of life (OHRQoL) before and after complete denture treatment. Thirty patients wearing complete dentures were asked to chew a gummy jelly on their habitual chewing side, and the amount of glucose extraction during chewing was measured as the parameter of masticatory performance. Subjects were asked to answer the Oral Health Impact Profile (OHIP-J49) questionnaire, which consists of 49 questions related to oral problems. The total score of 49 question items along with individual domain scores within the seven domains (functional limitation, pain, psychological discomfort, physical disability, psychological disability, social disability and handicap) were calculated and used as the parameters of OHRQoL. These records were obtained before treatment and 3 months after treatment. Each parameter of masticatory performance and OHRQoL was compared before treatment and after treatment. The relationship between masticatory performance and OHRQoL was investigated, and a stepwise multiple linear regression analysis was performed. Both masticatory performance and OHRQoL were significantly improved after treatment. Furthermore, masticatory performance was significantly correlated with some parameters of OHRQoL. The stepwise multiple linear regression analysis showed functional limitation and pain as important factors affecting masticatory performance before treatment and functional limitation as important factors affecting masticatory performance after treatment. These results suggested that masticatory performance and OHRQoL are significantly improved after treatment and that there is a close relationship between the two. Moreover, functional limitation was found to be the most important factor affecting masticatory performance. Copyright © 2018 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

Performance comparison of first-order conditional estimation with interaction and Bayesian estimation methods for estimating the population parameters and its distribution from data sets with a low number of subjects.

PubMed

Pradhan, Sudeep; Song, Byungjeong; Lee, Jaeyeon; Chae, Jung-Woo; Kim, Kyung Im; Back, Hyun-Moon; Han, Nayoung; Kwon, Kwang-Il; Yun, Hwi-Yeol

2017-12-01

Exploratory preclinical, as well as clinical trials, may involve a small number of patients, making it difficult to calculate and analyze the pharmacokinetic (PK) parameters, especially if the PK parameters show very high inter-individual variability (IIV). In this study, the performance of a classical first-order conditional estimation with interaction (FOCE-I) and expectation maximization (EM)-based Markov chain Monte Carlo Bayesian (BAYES) estimation methods were compared for estimating the population parameters and its distribution from data sets having a low number of subjects. In this study, 100 data sets were simulated with eight sampling points for each subject and with six different levels of IIV (5%, 10%, 20%, 30%, 50%, and 80%) in their PK parameter distribution. A stochastic simulation and estimation (SSE) study was performed to simultaneously simulate data sets and estimate the parameters using four different methods: FOCE-I only, BAYES(C) (FOCE-I and BAYES composite method), BAYES(F) (BAYES with all true initial parameters and fixed ω 2 ), and BAYES only. Relative root mean squared error (rRMSE) and relative estimation error (REE) were used to analyze the differences between true and estimated values. A case study was performed with a clinical data of theophylline available in NONMEM distribution media. NONMEM software assisted by Pirana, PsN, and Xpose was used to estimate population PK parameters, and R program was used to analyze and plot the results. The rRMSE and REE values of all parameter (fixed effect and random effect) estimates showed that all four methods performed equally at the lower IIV levels, while the FOCE-I method performed better than other EM-based methods at higher IIV levels (greater than 30%). In general, estimates of random-effect parameters showed significant bias and imprecision, irrespective of the estimation method used and the level of IIV. Similar performance of the estimation methods was observed with theophylline dataset. The classical FOCE-I method appeared to estimate the PK parameters more reliably than the BAYES method when using a simple model and data containing only a few subjects. EM-based estimation methods can be considered for adapting to the specific needs of a modeling project at later steps of modeling.

Scanned carbon beam irradiation of moving films: comparison of measured and calculated response

PubMed Central

2012-01-01

Background Treatment of moving target volumes with scanned particle beams benefits from treatment planning that includes the time domain (4D). Part of 4D treatment planning is calculation of the expected result. These calculation codes should be verified against suitable measurements. We performed simulations and measurements to validate calculation of the film response in the presence of target motion. Methods All calculations were performed with GSI's treatment planning system TRiP. Interplay patterns between scanned particle beams and moving film detectors are very sensitive to slight deviations of the assumed motion parameters and therefore ideally suited to validate 4D calculations. In total, 14 film motion parameter combinations with lateral motion amplitudes of 8, 15, and 20 mm and 4 combinations for lateral motion including range changes were used. Experimental and calculated film responses were compared by relative difference, mean deviation in two regions-of-interest, as well as line profiles. Results Irradiations of stationary films resulted in a mean relative difference of -1.52% ± 2.06% of measured and calculated responses. In comparison to this reference result, measurements with translational film motion resulted in a mean difference of -0.92% ± 1.30%. In case of irradiations incorporating range changes with a stack of 5 films as detector the deviations increased to -6.4 ± 2.6% (-10.3 ± 9.0% if film in distal fall-off is included) in comparison to -3.6% ± 2.5% (-13.5% ± 19.9% including the distal film) for the stationary irradiation. Furthermore, the comparison of line profiles of 4D calculations and experimental data showed only slight deviations at the borders of the irradiated area. The comparisons of pure lateral motion were used to determine the number of motion states that are required for 4D calculations depending on the motion amplitude. 6 motion states per 10 mm motion amplitude are sufficient to calculate the film response in the presence of motion. Conclusions By comparison to experimental data, the 4D extension of GSI's treatment planning system TRiP has been successfully validated for film response calculations in the presence of target motion within the accuracy limitation given by film-based dosimetry. PMID:22462523

A Serum miR Signature Specific to Low-Risk Prostate Cancer

DTIC Science & Technology

2017-09-01

useful pre-treatment risk calculators that use clinical parameters (age, biopsy grade, PSA ). These calculators accurately identify high-risk patients...aggressive disease. There are several useful pre-treatment risk calculators that use clinical parameters (age, biopsy grade, PSA ). These calculators

Performance and blood monitoring in sports: the artificial intelligence evoking target testing in antidoping (AR.I.E.T.T.A.) project.

PubMed

Manfredini, A F; Malagoni, A M; Litmanen, H; Zhukovskaja, L; Jeannier, P; Dal Follo, D; Felisatti, M; Besseberg, A; Geistlinger, M; Bayer, P; Carrabre, J E

2011-03-01

Substances and methods used to increase oxygen blood transport and physical performance can be detected in the blood, but the screening of the athletes to be tested remains a critical issue for the International Federations. This project, AR.I.E.T.T.A., aimed to develop a software capable of analysing athletes' hematological and performance profiles to detect abnormal patterns. One-hundred eighty athletes belonging to the International Biathlon Union gave written informed consent to have their hematological data, previously collected according to anti-doping rules, used to develop the AR.I.E.T.T.A. software. Software was developed with the included sections: 1) log-in; 2) data-entry: where data are loaded, stored and grouped; 3) analysis: where data are analysed, validated scores are calculated, and parameters are simultaneously displayed as statistics, tables and graphs, and individual or subpopulation profiles; 4) screening: where an immediate evaluation of the risk score of the present sample and/or the athlete under study is obtained. The sample risk score or AR.I.E.T.T.A. score is calculated by a simple computational system combining different parameters (absolute values and intra-individual variations) considered concurrently. The AR.I.E.T.T.A. score is obtained by the sum of the deviation units derived from each parameter, considering the shift of the present value from the reference values, based on the number of standard deviations. AR.I.E.T.T.A. enables a quick evaluation of blood results assisting surveillance programs and perform timely target testing controls on athletes by the International Federations. Future studies aiming to validate the AR.I.E.T.T.A. score and improve the diagnostic accuracy will improve the system.

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile.

PubMed

Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Milton Franklin Benial, A

2015-03-05

The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908×10(-30) issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π→π(∗) transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature. Copyright © 2014 Elsevier B.V. All rights reserved.

Determination of efficiencies, loss mechanisms, and performance degradation factors in chopper controlled dc vehical motors. Section 1: Test program results and recommendations

NASA Technical Reports Server (NTRS)

Hamilton, H. B.; Strangas, E.

1980-01-01

The conventional series motor model is discussed as well as procedures for obtaining, by test, the parameters necessary for calculating performance and losses. The calculated results for operation from ripple free DC are compared with observed test results, indicating approximately 5% or less error. Experimental data indicating the influence of brush shift and chopper frequency are also presented. Both factors have a significant effect on the speed and torque relationships. The losses and loss mechanisms present in a DC series motor are examined and an attempt is made to evaluate the added losses due to harmonic currents and fluxes. Findings with respect to these losses is summarized.

Statistical Analysis of Deflation in Covariance and Resultant Pc Values for AQUA, AURA and TERRA

NASA Technical Reports Server (NTRS)

Hasan, Syed O.

2016-01-01

This presentation will display statistical analysis performed for raw conjunction CDMs received for the EOS Aqua, Aura and Terra satellites within the period of February 2015 through July 2016. The analysis performed indicates a discernable deflation in covariance calculated at the JSpOC after the utilization of the dynamic drag consider parameter was implemented operationally in May 2015. As a result, the overall diminution in the conjunction plane intersection of the primary and secondary objects appears to be leading to reduced probability of collision (Pc) values for these conjunction events. This presentation also displays evidence for this theory with analysis of Pc trending plots using data calculated by the SpaceNav CRMS system.

Dose Calculation on KV Cone Beam CT Images: An Investigation of the Hu-Density Conversion Stability and Dose Accuracy Using the Site-Specific Calibration

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

Rong Yi, E-mail: rong@humonc.wisc.ed; Smilowitz, Jennifer; Tewatia, Dinesh

2010-10-01

Precise calibration of Hounsfield units (HU) to electron density (HU-density) is essential to dose calculation. On-board kV cone beam computed tomography (CBCT) imaging is used predominantly for patients' positioning, but will potentially be used for dose calculation. The impacts of varying 3 imaging parameters (mAs, source-imager distance [SID], and cone angle) and phantom size on the HU number accuracy and HU-density calibrations for CBCT imaging were studied. We proposed a site-specific calibration method to achieve higher accuracy in CBCT image-based dose calculation. Three configurations of the Computerized Imaging Reference Systems (CIRS) water equivalent electron density phantom were used to simulatemore » sites including head, lungs, and lower body (abdomen/pelvis). The planning computed tomography (CT) scan was used as the baseline for comparisons. CBCT scans of these phantom configurations were performed using Varian Trilogy{sup TM} system in a precalibrated mode with fixed tube voltage (125 kVp), but varied mAs, SID, and cone angle. An HU-density curve was generated and evaluated for each set of scan parameters. Three HU-density tables generated using different phantom configurations with the same imaging parameter settings were selected for dose calculation on CBCT images for an accuracy comparison. Changing mAs or SID had small impact on HU numbers. For adipose tissue, the HU discrepancy from the baseline was 20 HU in a small phantom, but 5 times lager in a large phantom. Yet, reducing the cone angle significantly decreases the HU discrepancy. The HU-density table was also affected accordingly. By performing dose comparison between CT and CBCT image-based plans, results showed that using the site-specific HU-density tables to calibrate CBCT images of different sites improves the dose accuracy to {approx}2%. Our phantom study showed that CBCT imaging can be a feasible option for dose computation in adaptive radiotherapy approach if the site-specific calibration is applied.« less

SU-D-BRC-01: An Automatic Beam Model Commissioning Method for Monte Carlo Simulations in Pencil-Beam Scanning Proton Therapy

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

Qin, N; Shen, C; Tian, Z

Purpose: Monte Carlo (MC) simulation is typically regarded as the most accurate dose calculation method for proton therapy. Yet for real clinical cases, the overall accuracy also depends on that of the MC beam model. Commissioning a beam model to faithfully represent a real beam requires finely tuning a set of model parameters, which could be tedious given the large number of pencil beams to commmission. This abstract reports an automatic beam-model commissioning method for pencil-beam scanning proton therapy via an optimization approach. Methods: We modeled a real pencil beam with energy and spatial spread following Gaussian distributions. Mean energy,more » and energy and spatial spread are model parameters. To commission against a real beam, we first performed MC simulations to calculate dose distributions of a set of ideal (monoenergetic, zero-size) pencil beams. Dose distribution for a real pencil beam is hence linear superposition of doses for those ideal pencil beams with weights in the Gaussian form. We formulated the commissioning task as an optimization problem, such that the calculated central axis depth dose and lateral profiles at several depths match corresponding measurements. An iterative algorithm combining conjugate gradient method and parameter fitting was employed to solve the optimization problem. We validated our method in simulation studies. Results: We calculated dose distributions for three real pencil beams with nominal energies 83, 147 and 199 MeV using realistic beam parameters. These data were regarded as measurements and used for commission. After commissioning, average difference in energy and beam spread between determined values and ground truth were 4.6% and 0.2%. With the commissioned model, we recomputed dose. Mean dose differences from measurements were 0.64%, 0.20% and 0.25%. Conclusion: The developed automatic MC beam-model commissioning method for pencil-beam scanning proton therapy can determine beam model parameters with satisfactory accuracy.« less

Fourier Transform Spectroscopy of two trace gases namely Methane and Carbon monoxide for planetary and atmospheric research application

NASA Astrophysics Data System (ADS)

Hashemi, R.; Dudaryonok, A. S.; Lavrentieva, N. N.; Vandaele, A. C.; Vander Auwera, J.; Tyuterev, AV Nikitin G., VI; Sung, K.; Smith, M. A. H.; Devi, V. M.; Predoi-Cross, A.

2017-02-01

Two atmospheric trace gases, namely methane and carbon monoxide have been considered in this study. Fourier transform absorption spectra of the 2-0 band of 12C16O mixed with CO2 have been recorded at total pressures from 156 to 1212 hPa and at 4 different temperatures between 240 K and 283 K. CO2 pressure-induced line broadening and line shift coefficients, and the associated temperature dependence have been measured in an multi-spectrum non-linear least squares analysis using Voigt profiles with an asymmetric profile due to line mixing. The measured CO2-broadening and CO2-shift parameters were compared with theoretical values, calculated by collaborators. In addition, the CO2-broadening and shift coefficients have been calculated for individual temperatures using the Exponential Power Gap (EPG) semi-empirical method. We also discuss the retrieved line shape parameters for Methane transitions in the spectral range known as the Methane Octad. We used high resolution spectra of pure methane and of dilute mixtures of methane in dry air, recorded with high signal to noise ratio at temperatures between 148 K and room temperature using the Bruker IFS 125 HR Fourier transform spectrometer (FTS) at the Jet Propulsion Laboratory, Pasadena, California. Theoretical calculations for line parameters have been performed and the results are compared with the previously published values and with the line parameters available in the GEISA2015 [1] and HITRAN2012 [2] databases.

Calculating the mounting parameters for Taylor Spatial Frame correction using computed tomography.

PubMed

Kucukkaya, Metin; Karakoyun, Ozgur; Armagan, Raffi; Kuzgun, Unal

2011-07-01

The Taylor Spatial Frame uses a computer program-based six-axis deformity analysis. However, there is often a residual deformity after the initial correction, especially in deformities with a rotational component. This problem can be resolved by recalculating the parameters and inputting all new deformity and mounting parameters. However, this may necessitate repeated x-rays and delay treatment. We believe that error in the mounting parameters is the main reason for most residual deformities. To prevent these problems, we describe a new calculation technique for determining the mounting parameters that uses computed tomography. This technique is especially advantageous for deformities with a rotational component. Using this technique, exact calculation of the mounting parameters is possible and the residual deformity and number of repeated x-rays can be minimized. This new technique is an alternative method to accurately calculating the mounting parameters.

Optimal Tuner Selection for Kalman-Filter-Based Aircraft Engine Performance Estimation

NASA Technical Reports Server (NTRS)

Simon, Donald L.; Garg, Sanjay

2011-01-01

An emerging approach in the field of aircraft engine controls and system health management is the inclusion of real-time, onboard models for the inflight estimation of engine performance variations. This technology, typically based on Kalman-filter concepts, enables the estimation of unmeasured engine performance parameters that can be directly utilized by controls, prognostics, and health-management applications. A challenge that complicates this practice is the fact that an aircraft engine s performance is affected by its level of degradation, generally described in terms of unmeasurable health parameters such as efficiencies and flow capacities related to each major engine module. Through Kalman-filter-based estimation techniques, the level of engine performance degradation can be estimated, given that there are at least as many sensors as health parameters to be estimated. However, in an aircraft engine, the number of sensors available is typically less than the number of health parameters, presenting an under-determined estimation problem. A common approach to address this shortcoming is to estimate a subset of the health parameters, referred to as model tuning parameters. The problem/objective is to optimally select the model tuning parameters to minimize Kalman-filterbased estimation error. A tuner selection technique has been developed that specifically addresses the under-determined estimation problem, where there are more unknown parameters than available sensor measurements. A systematic approach is applied to produce a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. Tuning parameter selection is performed using a multi-variable iterative search routine that seeks to minimize the theoretical mean-squared estimation error of the Kalman filter. This approach can significantly reduce the error in onboard aircraft engine parameter estimation applications such as model-based diagnostic, controls, and life usage calculations. The advantage of the innovation is the significant reduction in estimation errors that it can provide relative to the conventional approach of selecting a subset of health parameters to serve as the model tuning parameter vector. Because this technique needs only to be performed during the system design process, it places no additional computation burden on the onboard Kalman filter implementation. The technique has been developed for aircraft engine onboard estimation applications, as this application typically presents an under-determined estimation problem. However, this generic technique could be applied to other industries using gas turbine engine technology.

Regional estimation of response routine parameters

NASA Astrophysics Data System (ADS)

Tøfte, Lena S.

2015-04-01

Reducing the number of calibration parameters is of a considerable advantage when area distributed hydrological models are to be calibrated, both due to equifinality and over-parameterization of the model in general, and for making the calibration process more efficient. A simple non-threshold response model for drainage in natural catchments based on among others Kirchner's article in WRR 2009 is implemented in the gridded hydrological model in the ENKI framework. This response model takes only the hydrogram into account; it has one state and two parameters, and is adapted to catchments that are dominated by terrain drainage. In former analyses of natural discharge series from a large number of catchments in different regions of Norway, we found that these response model parameters can be calculated from some known catchment characteristics, as catchment area and lake percentage, found in maps or data bases, meaning that the parameters can easily be found also for ungauged catchments. In the presented work from the EU project COMPLEX a large region in Mid-Norway containing 27 simulated catchments of different sizes and characteristics is calibrated. Results from two different calibration strategies are compared: 1) removing the response parameters from the calibration by calculating them in advance, based on the results from our former studies, and 2) including the response parameters in the calibration, both as maps with different values for each catchment, and as a constant number for the total region. The resulting simulation performances are compared and discussed.

Theoretical study on a Miniature Joule-Thomson & Bernoulli Cryocooler

NASA Astrophysics Data System (ADS)

Xiong, L. Y.; Kaiser, G.; Binneberg, A.

2004-11-01

In this paper, a microchannel-based cryocooler consisting of a compressor, a recuperator and a cold heat exchanger has been developed to study the feasibility of cryogenic cooling by the use of Joule-Thomson effect and Bernoulli effect. A set of governing equations including Bernoulli equations and energy equations are introduced and the performance of the cooler is calculated. The influences of some working conditions and structure parameters on the performance of coolers are discussed in details.

Charts for Helicopter-Performance Estimation

DTIC Science & Technology

1945-08-01

tilerelatlons among the design parameters. Tinerasults should theref~r~ he af practical assistance in comparative performance studies. The accuracy with...page facing the figure, Ihxnerlcal appllcatton.- In order to calculate the maximum value af the rata-of-climb parameter” Ym It is necessary first to find...values of A\\~ and ~ when Czt ~ as 01, snd k have been selected. For Khe values c~ = 1.5 snd a = 6, curves 2 t of uYt Qgatnst h\\v for several values of

Energy saving in WWTP: Daily benchmarking under uncertainty and data availability limitations.

PubMed

Torregrossa, D; Schutz, G; Cornelissen, A; Hernández-Sancho, F; Hansen, J

2016-07-01

Efficient management of Waste Water Treatment Plants (WWTPs) can produce significant environmental and economic benefits. Energy benchmarking can be used to compare WWTPs, identify targets and use these to improve their performance. Different authors have performed benchmark analysis on monthly or yearly basis but their approaches suffer from a time lag between an event, its detection, interpretation and potential actions. The availability of on-line measurement data on many WWTPs should theoretically enable the decrease of the management response time by daily benchmarking. Unfortunately this approach is often impossible because of limited data availability. This paper proposes a methodology to perform a daily benchmark analysis under database limitations. The methodology has been applied to the Energy Online System (EOS) developed in the framework of the project "INNERS" (INNovative Energy Recovery Strategies in the urban water cycle). EOS calculates a set of Key Performance Indicators (KPIs) for the evaluation of energy and process performances. In EOS, the energy KPIs take in consideration the pollutant load in order to enable the comparison between different plants. For example, EOS does not analyse the energy consumption but the energy consumption on pollutant load. This approach enables the comparison of performances for plants with different loads or for a single plant under different load conditions. The energy consumption is measured by on-line sensors, while the pollutant load is measured in the laboratory approximately every 14 days. Consequently, the unavailability of the water quality parameters is the limiting factor in calculating energy KPIs. In this paper, in order to overcome this limitation, the authors have developed a methodology to estimate the required parameters and manage the uncertainty in the estimation. By coupling the parameter estimation with an interval based benchmark approach, the authors propose an effective, fast and reproducible way to manage infrequent inlet measurements. Its use enables benchmarking on a daily basis and prepares the ground for further investigation. Copyright © 2016 Elsevier Inc. All rights reserved.

Rate constant calculations in the dimerization of diaminocarbene: a direct dynamics study

NASA Astrophysics Data System (ADS)

Oliva, Josep M.

1999-03-01

Generalized transition state theory calculations are performed on the dimerization of diaminocarbene [(H 2N) 2C:] ( 1) to tetrakis(amino)ethene [(H 2N) 2CC(NH 2) 2] ( 2). This process involves the formation of a double bond from two carbenes and therefore inclusion of correlation energy is vital. The density functionals BPW91, B3LYP and the QCISD(T)//MP2 model are used in the electronic structure calculations of reactants, transition states and products. The goal of this work is to gain insight into the mechanism of dimerization of the diaminocarbenes [(R 2N) 2C:] (R=H, Me), where experimental activation parameters are already available for R=Me.

Analysis of "D" regions of RC structures based on example of frame corners

NASA Astrophysics Data System (ADS)

Michał, Szczecina; Andrzej, Winnicki

2018-01-01

Calculations of reinforcement of "D" regions of reinforced concrete structures is much difficult than for "B" regions and demands some specific approaches. Authors of the paper suggest to use both Strut-and-Tie (S&T) and Finite Element Method (FEM). The first of those methods allows to calculate required reinforcement and efficiency factor. In turn FEM can not only confirm S&T results but also gives information about crack width and pattern, strains and nodal displacement. Sample calculations were performed on example of frame corners under opening bending moment. Parameters of Concrete Damaged Plasticity model of concrete implemented in Abaqus were calibrated in tension and compressions test.

Impact of nuclear data on sodium-cooled fast reactor calculations

NASA Astrophysics Data System (ADS)

Aures, Alexander; Bostelmann, Friederike; Zwermann, Winfried; Velkov, Kiril

2016-03-01

Neutron transport and depletion calculations are performed in combination with various nuclear data libraries in order to assess the impact of nuclear data on safety-relevant parameters of sodium-cooled fast reactors. These calculations are supplemented by systematic uncertainty analyses with respect to nuclear data. Analysed quantities are the multiplication factor and nuclide densities as a function of burn-up and the Doppler and Na-void reactivity coefficients at begin of cycle. While ENDF/B-VII.0 / -VII.1 yield rather consistent results, larger discrepancies are observed between the JEFF libraries. While the newest evaluation, JEFF-3.2, agrees with the ENDF/B-VII libraries, the JEFF-3.1.2 library yields significant larger multiplication factors.

Monte Carlo calculation of the radiation field at aircraft altitudes.

PubMed

Roesler, S; Heinrich, W; Schraube, H

2002-01-01

Energy spectra of secondary cosmic rays are calculated for aircraft altitudes and a discrete set of solar modulation parameters and rigidity cut-off values covering all possible conditions. The calculations are based on the Monte Carlo code FLUKA and on the most recent information on the interstellar cosmic ray flux including a detailed model of solar modulation. Results are compared to a large variety of experimental data obtained on the ground and aboard aircraft and balloons, such as neutron, proton, and muon spectra and yields of charged particles. Furthermore, particle fluence is converted into ambient dose equivalent and effective dose and the dependence of these quantities on height above sea level, solar modulation, and geographical location is studied. Finally, calculated dose equivalent is compared to results of comprehensive measurements performed aboard aircraft.

Band-gap corrected density functional theory calculations for InAs/GaSb type II superlattices

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

Wang, Jianwei; Zhang, Yong

2014-12-07

We performed pseudopotential based density functional theory (DFT) calculations for GaSb/InAs type II superlattices (T2SLs), with bandgap errors from the local density approximation mitigated by applying an empirical method to correct the bulk bandgaps. Specifically, this work (1) compared the calculated bandgaps with experimental data and non-self-consistent atomistic methods; (2) calculated the T2SL band structures with varying structural parameters; (3) investigated the interfacial effects associated with the no-common-atom heterostructure; and (4) studied the strain effect due to lattice mismatch between the two components. This work demonstrates the feasibility of applying the DFT method to more exotic heterostructures and defect problemsmore » related to this material system.« less

EPR, optical and superposition model study of Mn2+ doped L+ glutamic acid

NASA Astrophysics Data System (ADS)

Kripal, Ram; Singh, Manju

2015-12-01

Electron paramagnetic resonance (EPR) study of Mn2+ doped L+ glutamic acid single crystal is done at room temperature. Four interstitial sites are observed and the spin Hamiltonian parameters are calculated with the help of large number of resonant lines for various angular positions of external magnetic field. The optical absorption study is also done at room temperature. The energy values for different orbital levels are calculated, and observed bands are assigned as transitions from 6A1g(s) ground state to various excited states. With the help of these assigned bands, Racah inter-electronic repulsion parameters B = 869 cm-1, C = 2080 cm-1 and cubic crystal field splitting parameter Dq = 730 cm-1 are calculated. Zero field splitting (ZFS) parameters D and E are calculated by the perturbation formulae and crystal field parameters obtained using superposition model. The calculated values of ZFS parameters are in good agreement with the experimental values obtained by EPR.

A Bayesian and Physics-Based Ground Motion Parameters Map Generation System

NASA Astrophysics Data System (ADS)

Ramirez-Guzman, L.; Quiroz, A.; Sandoval, H.; Perez-Yanez, C.; Ruiz, A. L.; Delgado, R.; Macias, M. A.; Alcántara, L.

2014-12-01

We present the Ground Motion Parameters Map Generation (GMPMG) system developed by the Institute of Engineering at the National Autonomous University of Mexico (UNAM). The system delivers estimates of information associated with the social impact of earthquakes, engineering ground motion parameters (gmp), and macroseismic intensity maps. The gmp calculated are peak ground acceleration and velocity (pga and pgv) and response spectral acceleration (SA). The GMPMG relies on real-time data received from strong ground motion stations belonging to UNAM's networks throughout Mexico. Data are gathered via satellite and internet service providers, and managed with the data acquisition software Earthworm. The system is self-contained and can perform all calculations required for estimating gmp and intensity maps due to earthquakes, automatically or manually. An initial data processing, by baseline correcting and removing records containing glitches or low signal-to-noise ratio, is performed. The system then assigns a hypocentral location using first arrivals and a simplified 3D model, followed by a moment tensor inversion, which is performed using a pre-calculated Receiver Green's Tensors (RGT) database for a realistic 3D model of Mexico. A backup system to compute epicentral location and magnitude is in place. A Bayesian Kriging is employed to combine recorded values with grids of computed gmp. The latter are obtained by using appropriate ground motion prediction equations (for pgv, pga and SA with T=0.3, 0.5, 1 and 1.5 s ) and numerical simulations performed in real time, using the aforementioned RGT database (for SA with T=2, 2.5 and 3 s). Estimated intensity maps are then computed using SA(T=2S) to Modified Mercalli Intensity correlations derived for central Mexico. The maps are made available to the institutions in charge of the disaster prevention systems. In order to analyze the accuracy of the maps, we compare them against observations not considered in the computations, and present some examples of recent earthquakes. We conclude that the system provides information with a fair goodness-of-fit against observations. This project is partially supported by DGAPA-PAPIIT (UNAM) project TB100313-RR170313.

Hansen solubility parameters for polyethylene glycols by inverse gas chromatography.

PubMed

Adamska, Katarzyna; Voelkel, Adam

2006-11-03

Inverse gas chromatography (IGC) has been applied to determine solubility parameter and its components for nonionic surfactants--polyethylene glycols (PEG) of different molecular weight. Flory-Huggins interaction parameter (chi) and solubility parameter (delta(2)) were calculated according to DiPaola-Baranyi and Guillet method from experimentally collected retention data for the series of carefully selected test solutes. The Hansen's three-dimensional solubility parameters concept was applied to determine components (delta(d), delta(p), delta(h)) of corrected solubility parameter (delta(T)). The molecular weight and temperature of measurement influence the solubility parameter data, estimated from the slope, intercept and total solubility parameter. The solubility parameters calculated from the intercept are lower than those calculated from the slope. Temperature and structural dependences of the entopic factor (chi(S)) are presented and discussed.

Comparison of dosimetric and radiobiological parameters on plans for prostate stereotactic body radiotherapy using an endorectal balloon for different dose-calculation algorithms and delivery-beam modes

NASA Astrophysics Data System (ADS)

Kang, Sang-Won; Suh, Tae-Suk; Chung, Jin-Beom; Eom, Keun-Yong; Song, Changhoon; Kim, In-Ah; Kim, Jae-Sung; Lee, Jeong-Woo; Cho, Woong

2017-02-01

The purpose of this study was to evaluate the impact of dosimetric and radiobiological parameters on treatment plans by using different dose-calculation algorithms and delivery-beam modes for prostate stereotactic body radiation therapy using an endorectal balloon. For 20 patients with prostate cancer, stereotactic body radiation therapy (SBRT) plans were generated by using a 10-MV photon beam with flattening filter (FF) and flattening-filter-free (FFF) modes. The total treatment dose prescribed was 42.7 Gy in 7 fractions to cover at least 95% of the planning target volume (PTV) with 95% of the prescribed dose. The dose computation was initially performed using an anisotropic analytical algorithm (AAA) in the Eclipse treatment planning system (Varian Medical Systems, Palo Alto, CA) and was then re-calculated using Acuros XB (AXB V. 11.0.34) with the same monitor units and multileaf collimator files. The dosimetric and the radiobiological parameters for the PTV and organs at risk (OARs) were analyzed from the dose-volume histogram. An obvious difference in dosimetric parameters between the AAA and the AXB plans was observed in the PTV and rectum. Doses to the PTV, excluding the maximum dose, were always higher in the AAA plans than in the AXB plans. However, doses to the other OARs were similar in both algorithm plans. In addition, no difference was observed in the dosimetric parameters for different delivery-beam modes when using the same algorithm to generate plans. As a result of the dosimetric parameters, the radiobiological parameters for the two algorithm plans presented an apparent difference in the PTV and the rectum. The average tumor control probability of the AAA plans was higher than that of the AXB plans. The average normal tissue complication probability (NTCP) to rectum was lower in the AXB plans than in the AAA plans. The AAA and the AXB plans yielded very similar NTCPs for the other OARs. In plans using the same algorithms, the NTCPs for delivery-beam modes showed no differences. This study demonstrated that the dosimetric and the radiobiological parameters for the PTV and the rectum affected the dose-calculation algorithms for prostate SBRT using an endorectal balloon. However, the dosimetric and the radiobiological parameters in the AAA and the AXB plans for other OARs were similar. Furthermore, difference between the dosimetric and the radiobiological parameters for different delivery-beam modes were not found when the same algorithm was used to generate the treatment plan.

Unsteady computational fluid dynamics in front crawl swimming.

PubMed

Samson, Mathias; Bernard, Anthony; Monnet, Tony; Lacouture, Patrick; David, Laurent

2017-05-01

The development of codes and power calculations currently allows the simulation of increasingly complex flows, especially in the turbulent regime. Swimming research should benefit from these technological advances to try to better understand the dynamic mechanisms involved in swimming. An unsteady Computational Fluid Dynamics (CFD) study is conducted in crawl, in order to analyse the propulsive forces generated by the hand and forearm. The k-ω SST turbulence model and an overset grid method have been used. The main objectives are to analyse the evolution of the hand-forearm propulsive forces and to explain this relative to the arm kinematics parameters. In order to validate our simulation model, the calculated forces and pressures were compared with several other experimental and numerical studies. A good agreement is found between our results and those of other studies. The hand is the segment that generates the most propulsive forces during the aquatic stroke. As the pressure component is the main source of force, the orientation of the hand-forearm in the absolute coordinate system is an important kinematic parameter in the swimming performance. The propulsive forces are biggest when the angles of attack are high. CFD appears as a very valuable tool to better analyze the mechanisms of swimming performance and offers some promising developments, especially for optimizing the performance from a parametric study.

Sci-Thur PM: YIS - 07: Monte Carlo simulations to obtain several parameters required for electron beam dosimetry.

PubMed

Muir, B; Rogers, D; McEwen, M

2012-07-01

When current dosimetry protocols were written, electron beam data were limited and had uncertainties that were unacceptable for reference dosimetry. Protocols for high-energy reference dosimetry are currently being updated leading to considerable interest in accurate electron beam data. To this end, Monte Carlo simulations using the EGSnrc user-code egs_chamber are performed to extract relevant data for reference beam dosimetry. Calculations of the absorbed dose to water and the absorbed dose to the gas in realistic ion chamber models are performed as a function of depth in water for cobalt-60 and high-energy electron beams between 4 and 22 MeV. These calculations are used to extract several of the parameters required for electron beam dosimetry - the beam quality specifier, R 50 , beam quality conversion factors, k Q and k R50 , the electron quality conversion factor, k' R50 , the photon-electron conversion factor, k ecal , and ion chamber perturbation factors, P Q . The method used has the advantage that many important parameters can be extracted as a function of depth instead of determination at only the reference depth as has typically been done. Results obtained here are in good agreement with measured and other calculated results. The photon-electron conversion factors obtained for a Farmer-type NE2571 and plane-parallel PTW Roos, IBA NACP-02 and Exradin A11 chambers are 0.903, 0.896, 0.894 and 0.906, respectively. These typically differ by less than 0.7% from the contentious TG-51 values but have much smaller systematic uncertainties. These results are valuable for reference dosimetry of high-energy electron beams. © 2012 American Association of Physicists in Medicine.

Tuning the metal-insulator transition in d1 and d2 perovskites by epitaxial strain: A first-principles-based study

NASA Astrophysics Data System (ADS)

Sclauzero, Gabriele; Dymkowski, Krzysztof; Ederer, Claude

2016-12-01

We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d1 and d2 electron configurations of the transition metal (TM) cation. We first discuss the general trends expected from the changes in the crystal-field splitting and in the hopping parameters that are induced by epitaxial strain. We argue that the strain-induced crystal-field splitting generally favors the Mott-insulating state, whereas the strain-induced changes in the hopping parameters favor the metallic state under compressive strain and the insulating state under tensile strain. Thus the two effects can effectively cancel each other under compressive strain, while they usually cooperate under tensile strain, in this case favoring the insulating state. We then validate these general considerations by performing electronic structure calculations for several d1 and d2 perovskites, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We isolate the individual effects of strain-induced changes in either hopping or crystal-field by performing DMFT calculations where we fix one type of parameter to the corresponding unstrained DFT values. These calculations confirm our general considerations for SrVO3 (d1) and LaVO3 (d2), whereas the case of LaTiO3 (d1) is distinctly different, due to the strong effect of the octahedral tilt distortion in the underlying perovskite crystal structure. Our results demonstrate the possibility to tune the electronic properties of correlated TM oxides by using epitaxial strain, which allows to control the strength of electronic correlations and the vicinity to the Mott MIT.

On-line applications of numerical models in the Black Sea GIS

NASA Astrophysics Data System (ADS)

Zhuk, E.; Khaliulin, A.; Zodiatis, G.; Nikolaidis, A.; Nikolaidis, M.; Stylianou, Stavros

2017-09-01

The Black Sea Geographical Information System (GIS) is developed based on cutting edge information technologies, and provides automated data processing and visualization on-line. Mapserver is used as a mapping service; the data are stored in MySQL DBMS; PHP and Python modules are utilized for data access, processing, and exchange. New numerical models can be incorporated in the GIS environment as individual software modules, compiled for a server-based operational system, providing interaction with the GIS. A common interface allows setting the input parameters; then the model performs the calculation of the output data in specifically predefined files and format. The calculation results are then passed to the GIS for visualization. Initially, a test scenario of integration of a numerical model into the GIS was performed, using software, developed to describe a two-dimensional tsunami propagation in variable basin depth, based on a linear long surface wave model which is legitimate for more than 5 m depth. Furthermore, the well established oil spill and trajectory 3-D model MEDSLIK (http://www.oceanography.ucy.ac.cy/medslik/) was integrated into the GIS with more advanced GIS functionality and capabilities. MEDSLIK is able to forecast and hind cast the trajectories of oil pollution and floating objects, by using meteo-ocean data and the state of oil spill. The MEDSLIK module interface allows a user to enter all the necessary oil spill parameters, i.e. date and time, rate of spill or spill volume, forecasting time, coordinates, oil spill type, currents, wind, and waves, as well as the specification of the output parameters. The entered data are passed on to MEDSLIK; then the oil pollution characteristics are calculated for pre-defined time steps. The results of the forecast or hind cast are then visualized upon a map.

Semiempirical models for description of shear modulus in wide ranges of temperatures and pressures of shock compression

NASA Astrophysics Data System (ADS)

El'Kin, V. M.; Mikhailov, V. N.; Mikhailova, T. Yu.

2011-12-01

In this paper, we discuss the potentials of the Steinberg-Cochran-Guinan (SCG) and Burakovsky-Preston (BP) models for the description of the shear-modulus behavior at temperatures and pressures that arise behind the shock-wave front. A modernized variant of the SCG model is suggested, which reduces to the introduction of a free parameter and the representation of the model in the volume-temperature coordinates (( V, T) model). A systematic comparison is performed of all three models of shear modulus with experimental data and data of ab initio calculations for metals such as Al, Be, Cu, K, Na, Mg, Mo, W, and Ta in a wide range of pressures. In addition, for Al, Cu, Mo, W, and Ta there is performed a comparison with the known temperature dependences of the shear modulus and with the results of measurements of the velocities of longitudinal sound behind the shock-wave front. It is shown that in the original form the SCG and BP models give overestimated values of the shear modulus as compared to the data of ab initio calculations and shock-wave experiments. The ( V, T) model, due to the use of a free parameter, makes it possible to optimally describe the totality of experimental and calculated data. The same result is achieved in the case of the BP model after a redefining of its initial parameters. The adequate description of the shear modulus in the range of high intermediate pressures characteristic of the solid-phase states behind the shock-wave front is accompanied in both cases by the violation of the correct asymptotic behavior of the shear modulus at ultrahigh compressions which is originally laid into the SCG and BP models.

Geochemical Data Package for Performance Assessment Calculations Related to the Savannah River Site

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

Kaplan, Daniel I.

The Savannah River Site (SRS) disposes of low-level radioactive waste (LLW) and stabilizes high-level radioactive waste (HLW) tanks in the subsurface environment. Calculations used to establish the radiological limits of these facilities are referred to as Performance Assessments (PA), Special Analyses (SA), and Composite Analyses (CA). The objective of this document is to revise existing geochemical input values used for these calculations. This work builds on earlier compilations of geochemical data (2007, 2010), referred to a geochemical data packages. This work is being conducted as part of the on-going maintenance program of the SRS PA programs that periodically updates calculationsmore » and data packages when new information becomes available. Because application of values without full understanding of their original purpose may lead to misuse, this document also provides the geochemical conceptual model, the approach used for selecting the values, the justification for selecting data, and the assumptions made to assure that the conceptual and numerical geochemical models are reasonably conservative (i.e., bias the recommended input values to reflect conditions that will tend to predict the maximum risk to the hypothetical recipient). This document provides 1088 input parameters for geochemical parameters describing transport processes for 64 elements (>740 radioisotopes) potentially occurring within eight subsurface disposal or tank closure areas: Slit Trenches (ST), Engineered Trenches (ET), Low Activity Waste Vault (LAWV), Intermediate Level (ILV) Vaults, Naval Reactor Component Disposal Areas (NRCDA), Components-in-Grout (CIG) Trenches, Saltstone Facility, and Closed Liquid Waste Tanks. The geochemical parameters described here are the distribution coefficient, Kd value, apparent solubility concentration, k s value, and the cementitious leachate impact factor.« less

Strength design of Zr(x)Ti(x)Hf(x)Nb(x)Mo(x) alloys based on empirical electron theory of solids and molecules

NASA Astrophysics Data System (ADS)

Li, Y. K.; Chen, Y. W.; Cheng, X. W.; Wu, C.; Cheng, B.

2018-05-01

In this paper, the valence electron structure parameters of Zr(x)Ti(x)Hf(x)Nb(x)Mo(x) alloys were calculated based on the empirical electron theory of solids and molecules (EET), and their performance through these parameters were predicted. Subsequently, the alloys with special valence electron structure parameters were prepared byarc melting. The hardness and high-temperature mechanical properties were analyzed to verify the prediction. Research shows that the influence of shared electron number nA on the strongest bond determines the strength of these alloys and the experiments are consistent with the theoretical prediction.

Unleashing Empirical Equations with "Nonlinear Fitting" and "GUM Tree Calculator"

NASA Astrophysics Data System (ADS)

Lovell-Smith, J. W.; Saunders, P.; Feistel, R.

2017-10-01

Empirical equations having large numbers of fitted parameters, such as the international standard reference equations published by the International Association for the Properties of Water and Steam (IAPWS), which form the basis of the "Thermodynamic Equation of Seawater—2010" (TEOS-10), provide the means to calculate many quantities very accurately. The parameters of these equations are found by least-squares fitting to large bodies of measurement data. However, the usefulness of these equations is limited since uncertainties are not readily available for most of the quantities able to be calculated, the covariance of the measurement data is not considered, and further propagation of the uncertainty in the calculated result is restricted since the covariance of calculated quantities is unknown. In this paper, we present two tools developed at MSL that are particularly useful in unleashing the full power of such empirical equations. "Nonlinear Fitting" enables propagation of the covariance of the measurement data into the parameters using generalized least-squares methods. The parameter covariance then may be published along with the equations. Then, when using these large, complex equations, "GUM Tree Calculator" enables the simultaneous calculation of any derived quantity and its uncertainty, by automatic propagation of the parameter covariance into the calculated quantity. We demonstrate these tools in exploratory work to determine and propagate uncertainties associated with the IAPWS-95 parameters.

Experimental analysis and simulation calculation of the inductances of loosely coupled transformer

NASA Astrophysics Data System (ADS)

Kerui, Chen; Yang, Han; Yan, Zhang; Nannan, Gao; Ying, Pei; Hongbo, Li; Pei, Li; Liangfeng, Guo

2017-11-01

The experimental design of iron-core wireless power transmission system is designed, and an experimental model of loosely coupled transformer is built. Measuring the air gap on both sides of the transformer 15mm inductor under the parameters. The feasibility and feasibility of using the finite element method to calculate the coil inductance parameters of the loosely coupled transformer are analyzed. The system was modeled by ANSYS, and the magnetic field was calculated by finite element method, and the inductance parameters were calculated. The finite element method is used to calculate the inductive parameters of the loosely coupled transformer, and the basis for the accurate compensation of the capacitance of the wireless power transmission system is established.

Analysis of chaos in high-dimensional wind power system.

PubMed

Wang, Cong; Zhang, Hongli; Fan, Wenhui; Ma, Ping

2018-01-01

A comprehensive analysis on the chaos of a high-dimensional wind power system is performed in this study. A high-dimensional wind power system is more complex than most power systems. An 11-dimensional wind power system proposed by Huang, which has not been analyzed in previous studies, is investigated. When the systems are affected by external disturbances including single parameter and periodic disturbance, or its parameters changed, chaotic dynamics of the wind power system is analyzed and chaotic parameters ranges are obtained. Chaos existence is confirmed by calculation and analysis of all state variables' Lyapunov exponents and the state variable sequence diagram. Theoretical analysis and numerical simulations show that the wind power system chaos will occur when parameter variations and external disturbances change to a certain degree.

Study on EM-parameters and EM-wave absorption properties of materials with bio-flaky particles added

NASA Astrophysics Data System (ADS)

Zhang, Wenqiang; Zhang, Deyuan; Xu, Yonggang; McNaughton, Ryan

2016-01-01

Bio-flaky particles, fabricated through deposition of carbonyl iron on the surface of disk shaped diatomite, demonstrated beneficial performance on electromagnetic parameters. This paper will detail the improvements to the electromagnetic parameters and absorbing properties of traditional absorbing material generated by the addition of bio-flaky particles. Composites' electromagnetic parameters were measured using the transmission method. Calculated test results confirmed with bio-flaky particles were added, composites' permittivity increased due to the high permeability of bio-flaky particles. Secondly, the permeability of composites increased as a result of the increased volume content of iron particles. Composites with bio-flaky particles added exhibited superlative absorption properties at 0.5 mm thickness, with a maximum reflection loss of approximately -5.1 dB at 14.4 GHz.

Estimation and detection information trade-off for x-ray system optimization

NASA Astrophysics Data System (ADS)

Cushing, Johnathan B.; Clarkson, Eric W.; Mandava, Sagar; Bilgin, Ali

2016-05-01

X-ray Computed Tomography (CT) systems perform complex imaging tasks to detect and estimate system parameters, such as a baggage imaging system performing threat detection and generating reconstructions. This leads to a desire to optimize both the detection and estimation performance of a system, but most metrics only focus on one of these aspects. When making design choices there is a need for a concise metric which considers both detection and estimation information parameters, and then provides the user with the collection of possible optimal outcomes. In this paper a graphical analysis of Estimation and Detection Information Trade-off (EDIT) will be explored. EDIT produces curves which allow for a decision to be made for system optimization based on design constraints and costs associated with estimation and detection. EDIT analyzes the system in the estimation information and detection information space where the user is free to pick their own method of calculating these measures. The user of EDIT can choose any desired figure of merit for detection information and estimation information then the EDIT curves will provide the collection of optimal outcomes. The paper will first look at two methods of creating EDIT curves. These curves can be calculated using a wide variety of systems and finding the optimal system by maximizing a figure of merit. EDIT could also be found as an upper bound of the information from a collection of system. These two methods allow for the user to choose a method of calculation which best fits the constraints of their actual system.

Predictive performance of the 'Minto' remifentanil pharmacokinetic parameter set in morbidly obese patients ensuing from a new method for calculating lean body mass.

PubMed

La Colla, Luca; Albertin, Andrea; La Colla, Giorgio; Porta, Andrea; Aldegheri, Giorgio; Di Candia, Domenico; Gigli, Fausto

2010-01-01

In a previous article, we showed that the pharmacokinetic set of remifentanil used for target-controlled infusion (TCI) might be biased in obese patients because it incorporates flawed equations for the calculation of lean body mass (LBM), which is a covariate of several pharmacokinetic parameters in this set. The objectives of this study were to determine the predictive performance of the original pharmacokinetic set, which incorporates the James equation for LBM calculation, and to determine the predictive performance of the pharmacokinetic set when a new method to calculate LBM was used (the Janmahasatian equations). This was an observational study with intraoperative observations and no follow-up. Fifteen morbidly obese inpatients scheduled for bariatric surgery were included in the study. The intervention included manually controlled continuous infusion of remifentanil during the surgery and analysis of arterial blood samples to determine the arterial remifentanil concentration, to be compared with concentrations predicted by either the unadjusted or the adjusted pharmacokinetic set. The statistical analysis included parametric and non-parametric tests on continuous variables and determination of the median performance error (MDPE), median absolute performance error (MDAPE), divergence and wobble. The median values (interquartile ranges) of the MDPE, MDAPE, divergence and wobble for the James equations during maintenance were -53.4% (-58.7% to -49.2%), 53.4% (49.0-58.7%), 3.3% (2.9-4.7%) and 1.4% h(-1) (1.1-2.5% h(-1)), respectively. The respective values for the Janmahasatian equations were -18.9% (-24.2% to -10.4%), 20.5% (13.3-24.8%), 2.6% (-0.7% to 4.5%) and 1.9% h(-1) (1.4-3.0% h(-1)). The performance (in terms of the MDPE and MDAPE) of the corrected pharmacokinetic set was better than that of the uncorrected one. The predictive performance of the original pharmacokinetic set is not clinically acceptable. Use of a corrected LBM value in morbidly obese patients corrects this pharmacokinetic set and allows its use in obese patients. The 'fictitious height' can be a valid alternative for use of TCI infusion of remifentanil in morbidly obese patients until commercially available infusion pumps and research software are updated and new LBM equations are implemented in their algorithms.

Understanding the cluster randomised crossover design: a graphical illustraton of the components of variation and a sample size tutorial.

PubMed

Arnup, Sarah J; McKenzie, Joanne E; Hemming, Karla; Pilcher, David; Forbes, Andrew B

2017-08-15

In a cluster randomised crossover (CRXO) design, a sequence of interventions is assigned to a group, or 'cluster' of individuals. Each cluster receives each intervention in a separate period of time, forming 'cluster-periods'. Sample size calculations for CRXO trials need to account for both the cluster randomisation and crossover aspects of the design. Formulae are available for the two-period, two-intervention, cross-sectional CRXO design, however implementation of these formulae is known to be suboptimal. The aims of this tutorial are to illustrate the intuition behind the design; and provide guidance on performing sample size calculations. Graphical illustrations are used to describe the effect of the cluster randomisation and crossover aspects of the design on the correlation between individual responses in a CRXO trial. Sample size calculations for binary and continuous outcomes are illustrated using parameters estimated from the Australia and New Zealand Intensive Care Society - Adult Patient Database (ANZICS-APD) for patient mortality and length(s) of stay (LOS). The similarity between individual responses in a CRXO trial can be understood in terms of three components of variation: variation in cluster mean response; variation in the cluster-period mean response; and variation between individual responses within a cluster-period; or equivalently in terms of the correlation between individual responses in the same cluster-period (within-cluster within-period correlation, WPC), and between individual responses in the same cluster, but in different periods (within-cluster between-period correlation, BPC). The BPC lies between zero and the WPC. When the WPC and BPC are equal the precision gained by crossover aspect of the CRXO design equals the precision lost by cluster randomisation. When the BPC is zero there is no advantage in a CRXO over a parallel-group cluster randomised trial. Sample size calculations illustrate that small changes in the specification of the WPC or BPC can increase the required number of clusters. By illustrating how the parameters required for sample size calculations arise from the CRXO design and by providing guidance on both how to choose values for the parameters and perform the sample size calculations, the implementation of the sample size formulae for CRXO trials may improve.

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

Aliev, Alikram N.; Cebeci, Hakan; Dereli, Tekin

We present an exact solution describing a stationary and axisymmetric object with electromagnetic and dilaton fields. The solution generalizes the usual Kerr-Taub-NUT (Newman-Unti-Tamburino) spacetime in general relativity and is obtained by boosting this spacetime in the fifth dimension and performing a Kaluza-Klein reduction to four dimensions. We also discuss the physical parameters of this solution and calculate its gyromagnetic ratio.

Moderate Association of Anthropometry, but Not Training Volume, with Race Performance in Male Ultraendurance Cyclists

ERIC Educational Resources Information Center

Knechtle, Beat; Wirth, Andrea; Knechtle, Patrizia; Rosemann, Thomas

2009-01-01

In 28 male Caucasian nonprofessional ultracyclists, we investigated whether anthropometry or training volume had an influence on race speed in the 600 km at the Swiss Cycling Marathon 2007. Anthropometric parameters (age, body mass, body height, skinfold thicknesses) were determined before the race to calculate body mass index and percent body…

From Dimer to Crystal: Calculating the Cohesive Energy of Rare Gas Solids

ERIC Educational Resources Information Center

Halpern, Arthur M.

2012-01-01

An upper-level undergraduate project is described in which students perform high-level ab initio computational scans of the potential energy curves for Ne[subscript 2] and Ar[subscript 2] and obtain the respective Lennard-Jones (LJ) potential parameters [sigma] and [epsilon] for the dimers. Using this information, along with the summation of…

Effects of Ramadan intermittent fasting on middle-distance running performance in well-trained runners.

PubMed

Brisswalter, Jeanick; Bouhlel, Ezzedine; Falola, Jean Marie; Abbiss, Christopher R; Vallier, Jean Marc; Hausswirth, Christophe; Hauswirth, Christophe

2011-09-01

To assess whether Ramadan intermittent fasting (RIF) affects 5000-m running performance and physiological parameters classically associated with middle-distance performance. Two experimental groups (Ramadan fasting, n = 9, vs control, n = 9) participated in 2 experimental sessions, one before RIF and the other at the last week of fasting. For each session, subjects completed 4 tests in the same order: a maximal running test, a maximal voluntary contraction (MVC) of knee extensor, 2 rectangular submaximal exercises on treadmill for 6 minutes at an intensity corresponding to the first ventilatory threshold (VT1), and a running performance test (5000 m). Eighteen, well-trained, middle-distance runners. Maximal oxygen consumption, MVC, running performance, running efficiency, submaximal VO(2) kinetics parameters (VO(2), VO(2)b, time constant τ, and amplitude A1) and anthropometric parameters were recorded or calculated. At the end of Ramadan fasting, a decrease in MVC was observed (-3.2%; P < 0.00001; η, 0.80), associated with an increase in the time constant of oxygen kinetics (+51%; P < 0.00007; η, 0.72) and a decrease in performance (-5%; P < 0.0007; η, 0.51). No effect was observed on running efficiency or maximal aerobic power. These results suggest that Ramadan changes in muscular performance and oxygen kinetics could affect performance during middle-distance events and need to be considered to choose training protocols during RIF.

MHD Energy Bypass Scramjet Performance with Real Gas Effects

NASA Technical Reports Server (NTRS)

Park, Chul; Mehta, Unmeel B.; Bogdanoff, David W.

2000-01-01

The theoretical performance of a scramjet propulsion system incorporating an magneto-hydro-dynamic (MHD) energy bypass scheme is calculated. The one-dimensional analysis developed earlier, in which the theoretical performance is calculated neglecting skin friction and using a sudden-freezing approximation for the nozzle flow, is modified to incorporate the method of Van Driest for turbulent skin friction and a finite-rate chemistry calculation in the nozzle. Unlike in the earlier design, in which four ramp compressions occurred in the pitch plane, in the present design the first two ramp compressions occur in the pitch plane and the next two compressions occur in the yaw plane. The results for the simplified design of a spaceliner show that (1) the present design produces higher specific impulses than the earlier design, (2) skin friction substantially reduces thrust and specific impulse, and (3) the specific impulse of the MHD-bypass system is still better than the non-MHD system and typical rocket over a narrow region of flight speeds and design parameters. Results suggest that the energy management with MHD principles offers the possibility of improving the performance of the scramjet. The technical issues needing further studies are identified.

Simultaneous optimization of micro-heliostat geometry and field layout using a genetic algorithm

NASA Astrophysics Data System (ADS)

Lazardjani, Mani Yousefpour; Kronhardt, Valentina; Dikta, Gerhard; Göttsche, Joachim

2016-05-01

A new optimization tool for micro-heliostat (MH) geometry and field layout is presented. The method intends simultaneous performance improvement and cost reduction through iteration of heliostat geometry and field layout parameters. This tool was developed primarily for the optimization of a novel micro-heliostat concept, which was developed at Solar-Institut Jülich (SIJ). However, the underlying approach for the optimization can be used for any heliostat type. During the optimization the performance is calculated using the ray-tracing tool SolCal. The costs of the heliostats are calculated by use of a detailed cost function. A genetic algorithm is used to change heliostat geometry and field layout in an iterative process. Starting from an initial setup, the optimization tool generates several configurations of heliostat geometries and field layouts. For each configuration a cost-performance ratio is calculated. Based on that, the best geometry and field layout can be selected in each optimization step. In order to find the best configuration, this step is repeated until no significant improvement in the results is observed.

Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

NASA Astrophysics Data System (ADS)

Avcı, Davut; Altürk, Sümeyye; Tamer, Ömer; Kuşbazoğlu, Mustafa; Atalay, Yusuf

2017-09-01

FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2-TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, vibrational frequencies, 1H, 13C and 19F GIAO-NMR chemical shifts of 2-TFMBA. The detailed assignments of vibrational frequencies were carried out on the basis of potential energy distribution (PED) by using VEDA program. TD-DFT/B3LYP/6-31++G(d,p) calculations with the PCM (polarizable continuum model) in ethanol and DMSO solvents based on implicit/explicit model and gas phase in the excited state were employed to investigate UV-vis absorption and fluorescence emission wavelengths. The UV-vis and emission spectra were given in ethanol and DMSO solvents, and the major contributions to the electronic transitions were obtained. In addition, the NLO parameters (β, γ and χ(3)) and frontier molecular orbital energies of 2-TFMBA were calculated by using B3LYP/6-31++G(d,p) level. The NLO parameters of 2-TFMBA were compared with that of para-Nitroaniline (pNA) and urea which are the typical NLO materials. The refractive index (n) is calculated by using the Lorentz-Lorenz equation to observe polarization behavior of 2-TFMBA in DMSO and ethanol solvents. In order to investigate intramolecular and hydrogen bonding interactions, NBO calculations were also performed by the same level. To sum up, considering the well-known biological role, photochemical properties of 2-TFMBA were discussed.

Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

NASA Astrophysics Data System (ADS)

Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.

2016-12-01

The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

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

Sharma, Sheetal; Department of Physics, Panjab University, Chandigarh 160014; Verma, A.S., E-mail: ajay_phy@rediffmail.com

2014-05-01

Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potentialmore » linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.« less

ZASPE: A Code to Measure Stellar Atmospheric Parameters and their Covariance from Spectra

NASA Astrophysics Data System (ADS)

Brahm, Rafael; Jordán, Andrés; Hartman, Joel; Bakos, Gáspár

2017-05-01

We describe the Zonal Atmospheric Stellar Parameters Estimator (zaspe), a new algorithm, and its associated code, for determining precise stellar atmospheric parameters and their uncertainties from high-resolution echelle spectra of FGK-type stars. zaspe estimates stellar atmospheric parameters by comparing the observed spectrum against a grid of synthetic spectra only in the most sensitive spectral zones to changes in the atmospheric parameters. Realistic uncertainties in the parameters are computed from the data itself, by taking into account the systematic mismatches between the observed spectrum and the best-fitting synthetic one. The covariances between the parameters are also estimated in the process. zaspe can in principle use any pre-calculated grid of synthetic spectra, but unbiased grids are required to obtain accurate parameters. We tested the performance of two existing libraries, and we concluded that neither is suitable for computing precise atmospheric parameters. We describe a process to synthesize a new library of synthetic spectra that was found to generate consistent results when compared with parameters obtained with different methods (interferometry, asteroseismology, equivalent widths).

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

Bayesian Methods for Effective Field Theories

NASA Astrophysics Data System (ADS)

Wesolowski, Sarah

Microscopic predictions of the properties of atomic nuclei have reached a high level of precision in the past decade. This progress mandates improved uncertainty quantification (UQ) for a robust comparison of experiment with theory. With the uncertainty from many-body methods under control, calculations are now sensitive to the input inter-nucleon interactions. These interactions include parameters that must be fit to experiment, inducing both uncertainty from the fit and from missing physics in the operator structure of the Hamiltonian. Furthermore, the implementation of the inter-nucleon interactions is not unique, which presents the additional problem of assessing results using different interactions. Effective field theories (EFTs) take advantage of a separation of high- and low-energy scales in the problem to form a power-counting scheme that allows the organization of terms in the Hamiltonian based on their expected contribution to observable predictions. This scheme gives a natural framework for quantification of uncertainty due to missing physics. The free parameters of the EFT, called the low-energy constants (LECs), must be fit to data, but in a properly constructed EFT these constants will be natural-sized, i.e., of order unity. The constraints provided by the EFT, namely the size of the systematic uncertainty from truncation of the theory and the natural size of the LECs, are assumed information even before a calculation is performed or a fit is done. Bayesian statistical methods provide a framework for treating uncertainties that naturally incorporates prior information as well as putting stochastic and systematic uncertainties on an equal footing. For EFT UQ Bayesian methods allow the relevant EFT properties to be incorporated quantitatively as prior probability distribution functions (pdfs). Following the logic of probability theory, observable quantities and underlying physical parameters such as the EFT breakdown scale may be expressed as pdfs that incorporate the prior pdfs. Problems of model selection, such as distinguishing between competing EFT implementations, are also natural in a Bayesian framework. In this thesis we focus on two complementary topics for EFT UQ using Bayesian methods--quantifying EFT truncation uncertainty and parameter estimation for LECs. Using the order-by-order calculations and underlying EFT constraints as prior information, we show how to estimate EFT truncation uncertainties. We then apply the result to calculating truncation uncertainties on predictions of nucleon-nucleon scattering in chiral effective field theory. We apply model-checking diagnostics to our calculations to ensure that the statistical model of truncation uncertainty produces consistent results. A framework for EFT parameter estimation based on EFT convergence properties and naturalness is developed which includes a series of diagnostics to ensure the extraction of the maximum amount of available information from data to estimate LECs with minimal bias. We develop this framework using model EFTs and apply it to the problem of extrapolating lattice quantum chromodynamics results for the nucleon mass. We then apply aspects of the parameter estimation framework to perform case studies in chiral EFT parameter estimation, investigating a possible operator redundancy at fourth order in the chiral expansion and the appropriate inclusion of truncation uncertainty in estimating LECs.

Simulation and optimization of a dc SQUID with finite capacitance

NASA Astrophysics Data System (ADS)

de Waal, V. J.; Schrijner, P.; Llurba, R.

1984-02-01

This paper deals with the calculations of the noise and the optimization of the energy resolution of a dc SQUID with finite junction capacitance. Up to now noise calculations of dc SQUIDs were performed using a model without parasitic capacitances across the Josephson junctions. As the capacitances limit the performance of the SQUID, for a good optimization one must take them into account. The model consists of two coupled nonlinear second-order differential equations. The equations are very suitable for simulation with an analog circuit. We implemented the model on a hybrid computer. The noise spectrum from the model is calculated with a fast Fourier transform. A calculation of the energy resolution for one set of parameters takes about 6 min of computer time. Detailed results of the optimization are given for products of inductance and temperature of LT=1.2 and 5 nH K. Within a range of β and β c between 1 and 2, which is optimum, the energy resolution is nearly independent of these variables. In this region the energy resolution is near the value calculated without parasitic capacitances. Results of the optimized energy resolution are given as a function of LT between 1.2 and 10 mH K.

Establishing column batch repeatability according to Quality by Design (QbD) principles using modeling software.

PubMed

Rácz, Norbert; Kormány, Róbert; Fekete, Jenő; Molnár, Imre

2015-04-10

Column technology needs further improvement even today. To get information of batch-to-batch repeatability, intelligent modeling software was applied. Twelve columns from the same production process, but from different batches were compared in this work. In this paper, the retention parameters of these columns with real life sample solutes were studied. The following parameters were selected for measurements: gradient time, temperature and pH. Based on calculated results, batch-to-batch repeatability of BEH columns was evaluated. Two parallel measurements on two columns from the same batch were performed to obtain information about the quality of packing. Calculating the average of individual working points at the highest critical resolution (R(s,crit)) it was found that the robustness, calculated with a newly released robustness module, had a success rate >98% among the predicted 3(6) = 729 experiments for all 12 columns. With the help of retention modeling all substances could be separated independently from the batch and/or packing, using the same conditions, having high robustness of the experiments. Copyright © 2015 Elsevier B.V. All rights reserved.

Vibrational spectra, DFT quantum chemical calculations and conformational analysis of P-iodoanisole.

PubMed

Arivazhagan, M; Anitha Rexalin, D; Geethapriya, J

2013-09-01

The solid phase FT-IR and FT-Raman spectra of P-iodoanisole (P-IA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by ab initio (HF) and density functional theory (B3LYP) methods with LanL2DZ as basis set. The potential energy surface scan for the selected dihedral angle of P-IA has been performed to identify stable conformer. The optimized structure parameters and vibrational wavenumbers of stable conformer have been predicted by density functional B3LYP method with LanL2DZ (with effective core potential representations of electrons near the nuclei for post-third row atoms) basis set. The nucleophilic and electrophilic sites obtained from the molecular electrostatic potential (MEP) surface were calculated. The temperature dependence of thermodynamic properties has been analyzed. Several thermodynamic parameters have been calculated using B3LYP with LanL2DZ basis set. Copyright © 2013 Elsevier B.V. All rights reserved.

Micrometer-scale particle sizing by laser diffraction: critical impact of the imaginary component of refractive index.

PubMed

Beekman, Alice; Shan, Daxian; Ali, Alana; Dai, Weiguo; Ward-Smith, Stephen; Goldenberg, Merrill

2005-04-01

This study evaluated the effect of the imaginary component of the refractive index on laser diffraction particle size data for pharmaceutical samples. Excipient particles 1-5 microm in diameter (irregular morphology) were measured by laser diffraction. Optical parameters were obtained and verified based on comparison of calculated vs. actual particle volume fraction. Inappropriate imaginary components of the refractive index can lead to inaccurate results, including false peaks in the size distribution. For laser diffraction measurements, obtaining appropriate or "effective" imaginary components of the refractive index was not always straightforward. When the recommended criteria such as the concentration match and the fit of the scattering data gave similar results for very different calculated size distributions, a supplemental technique, microscopy with image analysis, was used to decide between the alternatives. Use of effective optical parameters produced a good match between laser diffraction data and microscopy/image analysis data. The imaginary component of the refractive index can have a major impact on particle size results calculated from laser diffraction data. When performed properly, laser diffraction and microscopy with image analysis can yield comparable results.

Self-consistent modeling of electron cyclotron resonance ion sources

NASA Astrophysics Data System (ADS)

Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lécot, C.

2004-05-01

In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

PubMed

Diaz-Rodriguez, Sebastian; Bozada, Samantha M; Phifer, Jeremy R; Paluch, Andrew S

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of [Formula: see text] log units (ranking 15 out of 62 entries), the correlation coefficient (R) was [Formula: see text] (ranking 35), and [Formula: see text] of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

Fisher information and Cramér-Rao lower bound for experimental design in parallel imaging.

PubMed

Bouhrara, Mustapha; Spencer, Richard G

2018-06-01

The Cramér-Rao lower bound (CRLB) is widely used in the design of magnetic resonance (MR) experiments for parameter estimation. Previous work has considered only Gaussian or Rician noise distributions in this calculation. However, the noise distribution for multi-coil acquisitions, such as in parallel imaging, obeys the noncentral χ-distribution under many circumstances. The purpose of this paper is to present the CRLB calculation for parameter estimation from multi-coil acquisitions. We perform explicit calculations of Fisher matrix elements and the associated CRLB for noise distributions following the noncentral χ-distribution. The special case of diffusion kurtosis is examined as an important example. For comparison with analytic results, Monte Carlo (MC) simulations were conducted to evaluate experimental minimum standard deviations (SDs) in the estimation of diffusion kurtosis model parameters. Results were obtained for a range of signal-to-noise ratios (SNRs), and for both the conventional case of Gaussian noise distribution and noncentral χ-distribution with different numbers of coils, m. At low-to-moderate SNR, the noncentral χ-distribution deviates substantially from the Gaussian distribution. Our results indicate that this departure is more pronounced for larger values of m. As expected, the minimum SDs (i.e., CRLB) in derived diffusion kurtosis model parameters assuming a noncentral χ-distribution provided a closer match to the MC simulations as compared to the Gaussian results. Estimates of minimum variance for parameter estimation and experimental design provided by the CRLB must account for the noncentral χ-distribution of noise in multi-coil acquisitions, especially in the low-to-moderate SNR regime. Magn Reson Med 79:3249-3255, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Analytical Computation of Effective Grid Parameters for the Finite-Difference Seismic Waveform Modeling With the PREM, IASP91, SP6, and AK135

NASA Astrophysics Data System (ADS)

Toyokuni, G.; Takenaka, H.

2007-12-01

We propose a method to obtain effective grid parameters for the finite-difference (FD) method with standard Earth models using analytical ways. In spite of the broad use of the heterogeneous FD formulation for seismic waveform modeling, accurate treatment of material discontinuities inside the grid cells has been a serious problem for many years. One possible way to solve this problem is to introduce effective grid elastic moduli and densities (effective parameters) calculated by the volume harmonic averaging of elastic moduli and volume arithmetic averaging of density in grid cells. This scheme enables us to put a material discontinuity into an arbitrary position in the spatial grids. Most of the methods used for synthetic seismogram calculation today receives the blessing of the standard Earth models, such as the PREM, IASP91, SP6, and AK135, represented as functions of normalized radius. For the FD computation of seismic waveform with such models, we first need accurate treatment of material discontinuities in radius. This study provides a numerical scheme for analytical calculations of the effective parameters for an arbitrary spatial grids in radial direction as to these major four standard Earth models making the best use of their functional features. This scheme can analytically obtain the integral volume averages through partial fraction decompositions (PFDs) and integral formulae. We have developed a FORTRAN subroutine to perform the computations, which is opened to utilization in a large variety of FD schemes ranging from 1-D to 3-D, with conventional- and staggered-grids. In the presentation, we show some numerical examples displaying the accuracy of the FD synthetics simulated with the analytical effective parameters.

Probabilistic seismic hazard characterization and design parameters for the Pantex Plant

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

Bernreuter, D. L.; Foxall, W.; Savy, J. B.

1998-10-19

The Hazards Mitigation Center at Lawrence Livermore National Laboratory (LLNL) updated the seismic hazard and design parameters at the Pantex Plant. The probabilistic seismic hazard (PSH) estimates were first updated using the latest available data and knowledge from LLNL (1993, 1998), Frankel et al. (1996), and other relevant recent studies from several consulting companies. Special attention was given to account for the local seismicity and for the system of potentially active faults associated with the Amarillo-Wichita uplift. Aleatory (random) uncertainty was estimated from the available data and the epistemic (knowledge) uncertainty was taken from results of similar studies. Special attentionmore » was given to soil amplification factors for the site. Horizontal Peak Ground Acceleration (PGA) and 5% damped uniform hazard spectra were calculated for six return periods (100 yr., 500 yr., 1000 yr., 2000 yr., 10,000 yr., and 100,000 yr.). The design parameters were calculated following DOE standards (DOE-STD-1022 to 1024). Response spectra for design or evaluation of Performance Category 1 through 4 structures, systems, and components are presented.« less

The non-contact heart rate measurement system for monitoring HRV.

PubMed

Huang, Ji-Jer; Yu, Sheng-I; Syu, Hao-Yi; See, Aaron Raymond

2013-01-01

A noncontact ECG monitoring and analysis system was developed using capacitive-coupled device integrated to a home sofa. Electrodes were placed on the backrest of a sofa separated from the body with only the chair covering and the user's clothing. The study also incorporates measurements using different fabric materials, and a pure cotton material was chosen to cover the chair's backrest. The material was chosen to improve the signal to noise ratio. The system is initially implemented on a home sofa and is able to measure non-contact ECG through thin cotton clothing and perform heart rate analysis to calculate the heart rate variability (HRV) parameters. It was also tested under different conditions and results from reading and sleeping exhibited a stable ECG. Subsequently, results from our calculated HRV were found to be identical to those of a commercially available HRV analyzer. However, HRV parameters are easily affected by motion artifacts generated during drinking or eating with the latter producing a more severe disturbance. Lastly, parameters measured are saved on a cloud database, providing users with a long-term monitoring and recording for physiological information.

Identification and evaluation of air-pollution-tolerant plants around lignite-based thermal power station for greenbelt development.

PubMed

Govindaraju, M; Ganeshkumar, R S; Muthukumaran, V R; Visvanathan, P

2012-05-01

Thermal power plants emit various gaseous and particulate pollutants into the atmosphere. It is well known that trees help to reduce air pollution. Development of a greenbelt with suitable plant species around the source of emission will mitigate the air pollution. Selection of suitable plant species for a greenbelt is very important. Present study evaluates different plant species around Neyveli thermal power plant by calculating the Air Pollution Tolerance Index (APTI) which is based on their significant biochemical parameters. Also Anticipated Performance Index (API) was calculated for these plant species by combining APTI values with other socio-economic and biological parameters. Based on these indices, the most appropriate plant species were identified for the development of a greenbelt around the thermal power plant to mitigate air pollution. Among the 30 different plant species evaluated, Mangifere indica L. was identified as keystone species which is coming under the excellent category. Ambient air quality parameters were correlated with the biochemical characteristics of plant leaves and significant changes were observed in the plants biochemical characteristics due to the air pollution stress.

Influence of Van der Waals interaction on the thermodynamics properties of NaCl

NASA Astrophysics Data System (ADS)

Marcondes, M. L.; Wentzcovitch, R. M.; Assali, L. V. C.

2016-12-01

Equations of state (EoS) are extremely important in several scientific domains. However, many applications require EoS parameters at high pressures and temperatures. Experimental determination of these parameters is limited in such conditions and ab initio calculations have become important in computing them. Density Functional Theory (DFT) with its various approximations for exchange and correlation energy is the method of choice, but lack of a good description of the exchange-correlation energy results in large errors in EoS parameters. It is well known that the alkali halides have been problematic from the onset and the quest for DFT functionals appropriate for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate the thermal equation of state and thermodynamic properties of the B1 NaCl phase. Our results show a remarkable improvement over the performance of standard the LDA and GGA functionals. This is hardly surprising given that ions in this system have nearly closed shell configurations.

Shortened Mean Transit Time in CT Perfusion With Singular Value Decomposition Analysis in Acute Cerebral Infarction: Quantitative Evaluation and Comparison With Various CT Perfusion Parameters.

PubMed

Murayama, Kazuhiro; Katada, Kazuhiro; Hayakawa, Motoharu; Toyama, Hiroshi

We aimed to clarify the cause of shortened mean transit time (MTT) in acute ischemic cerebrovascular disease and examined its relationship with reperfusion. Twenty-three patients with acute ischemic cerebrovascular disease underwent whole-brain computed tomography perfusion (CTP). The maximum MTT (MTTmax), minimum MTT (MTTmin), ratio of maximum and minimum MTT (MTTmin/max), and minimum cerebral blood volume (CBV) (CBVmin) were measured by automatic region of interest analysis. Diffusion weighted image was performed to calculate infarction volume. We compared these CTP parameters between reperfusion and nonreperfusion groups and calculated correlation coefficients between the infarction core volume and CTP parameters. Significant differences were observed between reperfusion and nonreperfusion groups (MTTmin/max: P = 0.014; CBVmin ratio: P = 0.038). Regression analysis of CTP and high-intensity volume on diffusion weighted image showed negative correlation (CBVmin ratio: r = -0.41; MTTmin/max: r = -0.30; MTTmin ratio: r = -0.27). A region of shortened MTT indicated obstructed blood flow, which was attributed to the singular value decomposition method error.

Resilience of Key Biological Parameters of the Senegalese Flat Sardinella to Overfishing and Climate Change.

PubMed

Ba, Kamarel; Thiaw, Modou; Lazar, Najih; Sarr, Alassane; Brochier, Timothée; Ndiaye, Ismaïla; Faye, Alioune; Sadio, Oumar; Panfili, Jacques; Thiaw, Omar Thiom; Brehmer, Patrice

2016-01-01

The stock of the Senegalese flat sardinella, Sardinella maderensis, is highly exploited in Senegal, West Africa. Its growth and reproduction parameters are key biological indicators for improving fisheries management. This study reviewed these parameters using landing data from small-scale fisheries in Senegal and literature information dated back more than 25 years. Age was estimated using length-frequency data to calculate growth parameters and assess the growth performance index. With global climate change there has been an increase in the average sea surface temperature along the Senegalese coast but the length-weight parameters, sex ratio, size at first sexual maturity, period of reproduction and condition factor of S. maderensis have not changed significantly. The above parameters of S. maderensis have hardly changed, despite high exploitation and fluctuations in environmental conditions that affect the early development phases of small pelagic fish in West Africa. This lack of plasticity of the species regarding of the biological parameters studied should be considered when planning relevant fishery management plans.

Monte Carlo simulations within avalanche rescue

NASA Astrophysics Data System (ADS)

Reiweger, Ingrid; Genswein, Manuel; Schweizer, Jürg

2016-04-01

Refining concepts for avalanche rescue involves calculating suitable settings for rescue strategies such as an adequate probing depth for probe line searches or an optimal time for performing resuscitation for a recovered avalanche victim in case of additional burials. In the latter case, treatment decisions have to be made in the context of triage. However, given the low number of incidents it is rarely possible to derive quantitative criteria based on historical statistics in the context of evidence-based medicine. For these rare, but complex rescue scenarios, most of the associated concepts, theories, and processes involve a number of unknown "random" parameters which have to be estimated in order to calculate anything quantitatively. An obvious approach for incorporating a number of random variables and their distributions into a calculation is to perform a Monte Carlo (MC) simulation. We here present Monte Carlo simulations for calculating the most suitable probing depth for probe line searches depending on search area and an optimal resuscitation time in case of multiple avalanche burials. The MC approach reveals, e.g., new optimized values for the duration of resuscitation that differ from previous, mainly case-based assumptions.

Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine

NASA Astrophysics Data System (ADS)

Patel, Kinjal D.; Patel, Urmila H.

2017-01-01

Sulfamonomethoxine, 4-Amino-N-(6-methoxy-4-pyrimidinyl) benzenesulfonamide (C11H12N4O3S), is investigated by single crystal X-ray diffraction technique. Pair of N-H⋯N and C-H⋯O intermolecular interactions along with π···π interaction are responsible for the stability of the molecular packing of the structure. In order to understand the nature of the interactions and their quantitative contributions towards the crystal packing, the 3D Hirshfeld surface and 2D fingerprint plot analysis are carried out. PIXEL calculations are performed to determine the lattice energies correspond to intermolecular interactions in the crystal structure. Ab initio quantum chemical calculations of sulfamonomethoxine (SMM) have been performed by B3LYP method, using 6-31G** basis set with the help of Schrodinger software. The computed geometrical parameters are in good agreement with the experimental data. The Mulliken charge distribution, calculated using B3LYP method to confirm the presence of electron acceptor and electron donor atoms, responsible for intermolecular hydrogen bond interactions hence the molecular stability.

The circuit parameters measurement of the SABALAN-I plasma focus facility and comparison with Lee Model

NASA Astrophysics Data System (ADS)

Karimi, F. S.; Saviz, S.; Ghoranneviss, M.; Salem, M. K.; Aghamir, F. M.

The circuit parameters are investigated in a Mather-type plasma focus device. The experiments are performed in the SABALAN-I plasma focus facility (2 kJ, 20 kV, 10 μF). A 12-turn Rogowski coil is built and used to measure the time derivative of discharge current (dI/dt). The high pressure test has been performed in this work, as alternative technique to short circuit test to determine the machine circuit parameters and calibration factor of the Rogowski coil. The operating parameters are calculated by two methods and the results show that the relative error of determined parameters by method I, are very low in comparison to method II. Thus the method I produces more accurate results than method II. The high pressure test is operated with this assumption that no plasma motion and the circuit parameters may be estimated using R-L-C theory given that C0 is known. However, for a plasma focus, even at highest permissible pressure it is found that there is significant motion, so that estimated circuit parameters not accurate. So the Lee Model code is used in short circuit mode to generate the computed current trace for fitting to the current waveform was integrated from current derivative signal taken with Rogowski coil. Hence, the dynamics of plasma is accounted for into the estimation and the static bank parameters are determined accurately.

Heidelberg Retina Tomograph 3 machine learning classifiers for glaucoma detection

PubMed Central

Townsend, K A; Wollstein, G; Danks, D; Sung, K R; Ishikawa, H; Kagemann, L; Gabriele, M L; Schuman, J S

2010-01-01

Aims To assess performance of classifiers trained on Heidelberg Retina Tomograph 3 (HRT3) parameters for discriminating between healthy and glaucomatous eyes. Methods Classifiers were trained using HRT3 parameters from 60 healthy subjects and 140 glaucomatous subjects. The classifiers were trained on all 95 variables and smaller sets created with backward elimination. Seven types of classifiers, including Support Vector Machines with radial basis (SVM-radial), and Recursive Partitioning and Regression Trees (RPART), were trained on the parameters. The area under the ROC curve (AUC) was calculated for classifiers, individual parameters and HRT3 glaucoma probability scores (GPS). Classifier AUCs and leave-one-out accuracy were compared with the highest individual parameter and GPS AUCs and accuracies. Results The highest AUC and accuracy for an individual parameter were 0.848 and 0.79, for vertical cup/disc ratio (vC/D). For GPS, global GPS performed best with AUC 0.829 and accuracy 0.78. SVM-radial with all parameters showed significant improvement over global GPS and vC/ D with AUC 0.916 and accuracy 0.85. RPART with all parameters provided significant improvement over global GPS with AUC 0.899 and significant improvement over global GPS and vC/D with accuracy 0.875. Conclusions Machine learning classifiers of HRT3 data provide significant enhancement over current methods for detection of glaucoma. PMID:18523087

Support Vector Machine Based on Adaptive Acceleration Particle Swarm Optimization

PubMed Central

Abdulameer, Mohammed Hasan; Othman, Zulaiha Ali

2014-01-01

Existing face recognition methods utilize particle swarm optimizer (PSO) and opposition based particle swarm optimizer (OPSO) to optimize the parameters of SVM. However, the utilization of random values in the velocity calculation decreases the performance of these techniques; that is, during the velocity computation, we normally use random values for the acceleration coefficients and this creates randomness in the solution. To address this problem, an adaptive acceleration particle swarm optimization (AAPSO) technique is proposed. To evaluate our proposed method, we employ both face and iris recognition based on AAPSO with SVM (AAPSO-SVM). In the face and iris recognition systems, performance is evaluated using two human face databases, YALE and CASIA, and the UBiris dataset. In this method, we initially perform feature extraction and then recognition on the extracted features. In the recognition process, the extracted features are used for SVM training and testing. During the training and testing, the SVM parameters are optimized with the AAPSO technique, and in AAPSO, the acceleration coefficients are computed using the particle fitness values. The parameters in SVM, which are optimized by AAPSO, perform efficiently for both face and iris recognition. A comparative analysis between our proposed AAPSO-SVM and the PSO-SVM technique is presented. PMID:24790584

Slope Stability Estimation of the Kościuszko Mound in Cracow

NASA Astrophysics Data System (ADS)

Wrana, Bogumił; Pietrzak, Natalia

2015-06-01

In the paper, the slope stability problem of the Kościuszko Mound in Cracow, Poland is considered. The slope stability analysis was performed using Plaxis FEM program. The outer surface of the mound has complex geometry. The slope of the cone is not uniform in all directions, on the surface of the cone are pedestrian paths. Due to its complicated geometry it was impossible to do computing by Plaxis input pre-procesor. The initial element mesh was generated using Autodesk Autocad 3D and next it was updated by Plaxis program. The soil parameters were adopted in accordance with the detailed geological soil testing performed in 2012. Calculating model includes geogrids. The upper part was covered by MacMat geogrid, while the lower part of the Mound was reinforced using Terramesh Matt geogrid. The slope analysis was performed by successives reduction of φ /c parameters. The total multiplayer ΣMsf is used to define the value of the soil strength parameters. The article presents the results of slope stability before and after the rainfall during 33 days of precipitation in flood of 2010.

A study of performance parameters on drag and heat flux reduction efficiency of combinational novel cavity and opposing jet concept in hypersonic flows

NASA Astrophysics Data System (ADS)

Sun, Xi-wan; Guo, Zhen-yun; Huang, Wei; Li, Shi-bin; Yan, Li

2017-02-01

The drag reduction and thermal protection system applied to hypersonic re-entry vehicles have attracted an increasing attention, and several novel concepts have been proposed by researchers. In the current study, the influences of performance parameters on drag and heat reduction efficiency of combinational novel cavity and opposing jet concept has been investigated numerically. The Reynolds-average Navier-Stokes (RANS) equations coupled with the SST k-ω turbulence model have been employed to calculate its surrounding flowfields, and the first-order spatially accurate upwind scheme appears to be more suitable for three-dimensional flowfields after grid independent analysis. Different cases of performance parameters, namely jet operating conditions, freestream angle of attack and physical dimensions, are simulated based on the verification of numerical method, and the effects on shock stand-off distance, drag force coefficient, surface pressure and heat flux distributions have been analyzed. This is the basic study for drag reduction and thermal protection by multi-objective optimization of the combinational novel cavity and opposing jet concept in hypersonic flows in the future.

Analysis of the effect on optical equipment caused by solar position in target flight measure

NASA Astrophysics Data System (ADS)

Zhu, Shun-hua; Hu, Hai-bin

2012-11-01

Optical equipment is widely used to measure flight parameters in target flight performance test, but the equipment is sensitive to the sun's rays. In order to avoid the disadvantage of sun's rays directly shines to the optical equipment camera lens when measuring target flight parameters, the angle between observation direction and the line which connects optical equipment camera lens and the sun should be kept at a big range, The calculation method of the solar azimuth and altitude to the optical equipment at any time and at any place on the earth, the equipment observation direction model and the calculating model of angle between observation direction and the line which connects optical equipment camera lens are introduced in this article. Also, the simulation of the effect on optical equipment caused by solar position at different time, different date, different month and different target flight direction is given in this article.

Acoustic reflection log in transversely isotropic formations

NASA Astrophysics Data System (ADS)

Ronquillo Jarillo, G.; Markova, I.; Markov, M.

2018-01-01

We have calculated the waveforms of sonic reflection logging for a fluid-filled borehole located in a transversely isotropic rock. Calculations have been performed for an acoustic impulse source with the characteristic frequency of tens of kilohertz that is considerably less than the frequencies of acoustic borehole imaging tools. It is assumed that the borehole axis coincides with the axis of symmetry of the transversely isotropic rock. It was shown that the reflected wave was excited most efficiently at resonant frequencies. These frequencies are close to the frequencies of oscillations of a fluid column located in an absolutely rigid hollow cylinder. We have shown that the acoustic reverberation is controlled by the acoustic impedance of the rock Z = Vphρs for fixed parameters of the borehole fluid, where Vph is the velocity of horizontally propagating P-wave; ρs is the rock density. The methods of waveform processing to determine the parameters characterizing the reflected wave have been discussed.